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Analogs
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3917708
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Identity
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Vendors
And 3 More
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
AURKA-1-E |
Serine/threonine-protein Kinase Aurora-A (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
40 |
0.27 |
Binding ≤ 10μM |
MMP2-2-E |
72 KDa Type IV Collagenase (cluster #2 Of 3), Eukaryotic |
Eukaryotes |
1100 |
0.21 |
Binding ≤ 10μM
|
TOP2A-1-E |
DNA Topoisomerase II Alpha (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
1000 |
0.22 |
Binding ≤ 10μM
|
TOP1-1-E |
DNA Topoisomerase I (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
22 |
0.27 |
Functional ≤ 10μM
|
TOP2A-1-E |
DNA Topoisomerase II Alpha (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
22 |
0.27 |
Functional ≤ 10μM
|
TOP2B-1-E |
DNA Topoisomerase II Beta (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
22 |
0.27 |
Functional ≤ 10μM
|
Z50643-2-O |
Hepatitis C Virus (cluster #2 Of 2), Other |
Other |
2600 |
0.20 |
Binding ≤ 10μM
|
Z103196-1-O |
22RV1 (cluster #1 Of 2), Other |
Other |
1300 |
0.21 |
Functional ≤ 10μM |
Z103203-1-O |
A375 (cluster #1 Of 3), Other |
Other |
130 |
0.25 |
Functional ≤ 10μM
|
Z103205-1-O |
A431 (cluster #1 Of 4), Other |
Other |
370 |
0.23 |
Functional ≤ 10μM
|
Z103219-1-O |
Ca9-22 (cluster #1 Of 1), Other |
Other |
1300 |
0.21 |
Functional ≤ 10μM
|
Z50347-3-O |
Saccharomyces Cerevisiae (cluster #3 Of 3), Other |
Other |
10000 |
0.18 |
Functional ≤ 10μM
|
Z50587-4-O |
Homo Sapiens (cluster #4 Of 9), Other |
Other |
100 |
0.25 |
Functional ≤ 10μM
|
Z50643-2-O |
Hepatitis C Virus (cluster #2 Of 5), Other |
Other |
300 |
0.23 |
Functional ≤ 10μM
|
Z80008-1-O |
5637 (Epithelial Bladder Carcinoma Cells) (cluster #1 Of 3), Other |
Other |
20 |
0.28 |
Functional ≤ 10μM
|
Z80017-1-O |
A2780cisR (Cisplatin-resistant Ovarian Carcinoma Cells) (cluster #1 Of 2), Other |
Other |
6 |
0.30 |
Functional ≤ 10μM
|
Z80018-2-O |
A-375 (Malignant Melanoma Cells) (cluster #2 Of 4), Other |
Other |
70 |
0.26 |
Functional ≤ 10μM |
Z80021-3-O |
A498 (Renal Carcinoma Cells) (cluster #3 Of 5), Other |
Other |
53 |
0.26 |
Functional ≤ 10μM
|
Z80025-1-O |
ACHN (Renal Adenocarcinoma Cells) (cluster #1 Of 3), Other |
Other |
700 |
0.22 |
Functional ≤ 10μM |
Z80026-1-O |
AGS (Gastric Adenocarcinoma Cells) (cluster #1 Of 2), Other |
Other |
310 |
0.23 |
Functional ≤ 10μM
|
Z80035-1-O |
B16 (Melanoma Cells) (cluster #1 Of 7), Other |
Other |
8 |
0.29 |
Functional ≤ 10μM
|
Z80039-1-O |
BGC-823 (Stomach Adenocarcinoma Cells) (cluster #1 Of 2), Other |
Other |
1000 |
0.22 |
Functional ≤ 10μM
|
Z80052-1-O |
C8166 (Leukemic T-cells) (cluster #1 Of 3), Other |
Other |
50 |
0.26 |
Functional ≤ 10μM |
Z80054-1-O |
Caco-2 (Colon Adenocarcinoma Cells) (cluster #1 Of 4), Other |
Other |
6700 |
0.19 |
Functional ≤ 10μM |
Z80064-1-O |
CCRF-CEM (T-cell Leukemia) (cluster #1 Of 9), Other |
Other |
90 |
0.25 |
Functional ≤ 10μM
|
Z80068-1-O |
CCRF-SB (Lymphoblastic Leukemia Cells) (cluster #1 Of 5), Other |
Other |
50 |
0.26 |
Functional ≤ 10μM |
Z80088-1-O |
CHO (Ovarian Cells) (cluster #1 Of 4), Other |
Other |
6000 |
0.19 |
Functional ≤ 10μM
|
Z80092-1-O |
CHO-K1 (Ovarian Cells) (cluster #1 Of 2), Other |
Other |
400 |
0.23 |
Functional ≤ 10μM
|
Z80105-2-O |
COR-L23 (Lung Carcinoma Cells) (cluster #2 Of 2), Other |
Other |
319 |
0.23 |
Functional ≤ 10μM
|
Z80114-1-O |
Daudi (Burkitts Lymphoma Cells) (cluster #1 Of 4), Other |
Other |
300 |
0.23 |
Functional ≤ 10μM
|
Z80125-1-O |
DU-145 (Prostate Carcinoma) (cluster #1 Of 9), Other |
Other |
2540 |
0.20 |
Functional ≤ 10μM
|
Z80125-1-O |
DU-145 (Prostate Carcinoma) (cluster #1 Of 9), Other |
Other |
6240 |
0.19 |
Functional ≤ 10μM |
Z80126-2-O |
DuPro (cluster #2 Of 2), Other |
Other |
1800 |
0.21 |
Functional ≤ 10μM
|
Z80138-1-O |
G-361 (Melanoma Cells) (cluster #1 Of 1), Other |
Other |
90 |
0.25 |
Functional ≤ 10μM
|
Z80145-3-O |
H69 (cluster #3 Of 4), Other |
Other |
870 |
0.22 |
Functional ≤ 10μM
|
Z80156-2-O |
HL-60 (Promyeloblast Leukemia Cells) (cluster #2 Of 12), Other |
Other |
920 |
0.22 |
Functional ≤ 10μM
|
Z80156-2-O |
HL-60 (Promyeloblast Leukemia Cells) (cluster #2 Of 12), Other |
Other |
940 |
0.22 |
Functional ≤ 10μM
|
Z80164-1-O |
HT-1080 (Fibrosarcoma Cells) (cluster #1 Of 6), Other |
Other |
4700 |
0.19 |
Functional ≤ 10μM
|
Z80164-1-O |
HT-1080 (Fibrosarcoma Cells) (cluster #1 Of 6), Other |
Other |
9320 |
0.18 |
Functional ≤ 10μM
|
Z80166-1-O |
HT-29 (Colon Adenocarcinoma Cells) (cluster #1 Of 12), Other |
Other |
92 |
0.25 |
Functional ≤ 10μM
|
Z80166-1-O |
HT-29 (Colon Adenocarcinoma Cells) (cluster #1 Of 12), Other |
Other |
950 |
0.22 |
Functional ≤ 10μM
|
Z80175-1-O |
IMR-32 (Neuroblastoma Cells) (cluster #1 Of 2), Other |
Other |
10 |
0.29 |
Functional ≤ 10μM
|
Z80186-1-O |
K562 (Erythroleukemia Cells) (cluster #1 Of 11), Other |
Other |
90 |
0.25 |
Functional ≤ 10μM
|
Z80186-1-O |
K562 (Erythroleukemia Cells) (cluster #1 Of 11), Other |
Other |
430 |
0.23 |
Functional ≤ 10μM
|
Z80188-1-O |
KB 3-1 (Cervical Epithelial Carcinoma Cells) (cluster #1 Of 2), Other |
Other |
21 |
0.28 |
Functional ≤ 10μM
|
Z80193-2-O |
L1210 (Lymphocytic Leukemia Cells) (cluster #2 Of 12), Other |
Other |
900 |
0.22 |
Functional ≤ 10μM |
Z80211-1-O |
LoVo (Colon Adenocarcinoma Cells) (cluster #1 Of 5), Other |
Other |
200 |
0.24 |
Functional ≤ 10μM
|
Z80211-1-O |
LoVo (Colon Adenocarcinoma Cells) (cluster #1 Of 5), Other |
Other |
9700 |
0.18 |
Functional ≤ 10μM
|
Z80214-2-O |
M14 (Melanoma Cells) (cluster #2 Of 3), Other |
Other |
820 |
0.22 |
Functional ≤ 10μM
|
Z80224-1-O |
MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other |
Other |
80 |
0.25 |
Functional ≤ 10μM
|
Z80224-1-O |
MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other |
Other |
920 |
0.22 |
Functional ≤ 10μM
|
Z80227-1-O |
MCF7-ADR (Breast Carcinoma Cells) (cluster #1 Of 2), Other |
Other |
6700 |
0.19 |
Functional ≤ 10μM
|
Z80240-1-O |
MDA-MB-361 (cluster #1 Of 1), Other |
Other |
33 |
0.27 |
Functional ≤ 10μM
|
Z80243-1-O |
MDA-MB-453 (Breast Adenocarcinoma Cells) (cluster #1 Of 1), Other |
Other |
120 |
0.25 |
Functional ≤ 10μM
|
Z80244-4-O |
MDA-MB-468 (Breast Adenocarcinoma) (cluster #4 Of 7), Other |
Other |
7 |
0.29 |
Functional ≤ 10μM
|
Z80254-1-O |
MES-SA (Uterine Sarcoma Cells) (cluster #1 Of 2), Other |
Other |
10 |
0.29 |
Functional ≤ 10μM
|
Z80255-2-O |
MES-SA/DxS (Uterine Sarcoma Cells) (cluster #2 Of 2), Other |
Other |
704 |
0.22 |
Functional ≤ 10μM
|
Z80267-1-O |
MKN-1 (cluster #1 Of 1), Other |
Other |
640 |
0.22 |
Functional ≤ 10μM
|
Z80269-1-O |
MKN-45 (Gastric Adenocarcinoma Cells) (cluster #1 Of 3), Other |
Other |
3130 |
0.20 |
Functional ≤ 10μM
|
Z80285-2-O |
MOLT-4 (Acute T-lymphoblastic Leukemia Cells) (cluster #2 Of 4), Other |
Other |
50 |
0.26 |
Functional ≤ 10μM |
Z80291-1-O |
MRC5 (Embryonic Lung Fibroblast Cells) (cluster #1 Of 3), Other |
Other |
100 |
0.25 |
Functional ≤ 10μM
|
Z80295-6-O |
MT4 (Lymphocytes) (cluster #6 Of 8), Other |
Other |
50 |
0.26 |
Functional ≤ 10μM |
Z80322-2-O |
NCI-H358 (Lung Carcinama Cells) (cluster #2 Of 2), Other |
Other |
620 |
0.22 |
Functional ≤ 10μM
|
Z80330-1-O |
NCI-N87 (cluster #1 Of 1), Other |
Other |
420 |
0.23 |
Functional ≤ 10μM
|
Z80354-4-O |
OVCAR-3 (Ovarian Adenocarcinoma Cells) (cluster #4 Of 4), Other |
Other |
35 |
0.27 |
Functional ≤ 10μM
|
Z80362-1-O |
P388 (Lymphoma Cells) (cluster #1 Of 8), Other |
Other |
17 |
0.28 |
Functional ≤ 10μM
|
Z80362-1-O |
P388 (Lymphoma Cells) (cluster #1 Of 8), Other |
Other |
830 |
0.22 |
Functional ≤ 10μM |
Z80364-1-O |
P388/ADR (Lymphoma Cells) (cluster #1 Of 1), Other |
Other |
90 |
0.25 |
Functional ≤ 10μM
|
Z80367-1-O |
P388/S (cluster #1 Of 1), Other |
Other |
13 |
0.28 |
Functional ≤ 10μM
|
Z80389-1-O |
PC-14 (cluster #1 Of 1), Other |
Other |
290 |
0.23 |
Functional ≤ 10μM
|
Z80390-1-O |
PC-3 (Prostate Carcinoma Cells) (cluster #1 Of 10), Other |
Other |
680 |
0.22 |
Functional ≤ 10μM
|
Z80390-1-O |
PC-3 (Prostate Carcinoma Cells) (cluster #1 Of 10), Other |
Other |
912 |
0.22 |
Functional ≤ 10μM
|
Z80414-1-O |
Raji (B-lymphoblastic Cells) (cluster #1 Of 3), Other |
Other |
30 |
0.27 |
Functional ≤ 10μM
|
Z80433-1-O |
RPMI-8226 (Multiple Myeloma Cells) (cluster #1 Of 3), Other |
Other |
560 |
0.22 |
Functional ≤ 10μM
|
Z80441-1-O |
RXF 944 (cluster #1 Of 1), Other |
Other |
60 |
0.26 |
Functional ≤ 10μM
|
Z80466-1-O |
SF268 (cluster #1 Of 4), Other |
Other |
600 |
0.22 |
Functional ≤ 10μM |
Z80468-1-O |
SF-295 (Glioblastoma Cells) (cluster #1 Of 2), Other |
Other |
35 |
0.27 |
Functional ≤ 10μM
|
Z80472-1-O |
SiHa (Cervical Squamous Cell Carcinoma) (cluster #1 Of 2), Other |
Other |
500 |
0.23 |
Functional ≤ 10μM
|
Z80475-1-O |
SK-BR-3 (Breast Adenocarcinoma) (cluster #1 Of 3), Other |
Other |
20 |
0.28 |
Functional ≤ 10μM
|
Z80477-1-O |
SK_HEP1 (Hepatoma Cells) (cluster #1 Of 1), Other |
Other |
100 |
0.25 |
Functional ≤ 10μM
|
Z80479-1-O |
SK-MEL (Melanoma Cells) (cluster #1 Of 1), Other |
Other |
1730 |
0.21 |
Functional ≤ 10μM
|
Z80481-1-O |
SK-MEL-1 (Metastatic Melanoma Cells) (cluster #1 Of 1), Other |
Other |
3092 |
0.20 |
Functional ≤ 10μM |
Z80482-3-O |
SK-MEL-2 (Melanoma Cells) (cluster #3 Of 4), Other |
Other |
97 |
0.25 |
Functional ≤ 10μM
|
Z80485-1-O |
SK-MEL-28 (Melanoma Cells) (cluster #1 Of 6), Other |
Other |
600 |
0.22 |
Functional ≤ 10μM |
Z80490-3-O |
SK-MES-1 (cluster #3 Of 4), Other |
Other |
30 |
0.27 |
Functional ≤ 10μM
|
Z80491-2-O |
SK-N-MC (Neuroepithelioma Cells) (cluster #2 Of 4), Other |
Other |
120 |
0.25 |
Functional ≤ 10μM
|
Z80492-1-O |
SK-N-SH (Neuroblastoma Cells) (cluster #1 Of 2), Other |
Other |
1100 |
0.21 |
Functional ≤ 10μM
|
Z80493-1-O |
SK-OV-3 (Ovarian Carcinoma Cells) (cluster #1 Of 6), Other |
Other |
800 |
0.22 |
Functional ≤ 10μM
|
Z80495-1-O |
SK-VLB (cluster #1 Of 1), Other |
Other |
6540 |
0.19 |
Functional ≤ 10μM
|
Z80503-1-O |
SNU1 (cluster #1 Of 2), Other |
Other |
4000 |
0.19 |
Functional ≤ 10μM
|
Z80509-1-O |
SNU-638 (Gastric Carcinoma Cells) (cluster #1 Of 1), Other |
Other |
690 |
0.22 |
Functional ≤ 10μM
|
Z80526-1-O |
SW480 (Colon Adenocarcinoma Cells) (cluster #1 Of 6), Other |
Other |
60 |
0.26 |
Functional ≤ 10μM |
Z80532-1-O |
T-24 (Bladder Carcinoma Cells) (cluster #1 Of 6), Other |
Other |
640 |
0.22 |
Functional ≤ 10μM
|
Z80559-1-O |
U251 (cluster #1 Of 3), Other |
Other |
90 |
0.25 |
Functional ≤ 10μM
|
Z80560-1-O |
U-251 (Glioma Cells) (cluster #1 Of 3), Other |
Other |
90 |
0.25 |
Functional ≤ 10μM
|
Z80563-1-O |
U-373 MG ( Glioblastoma Cells) (cluster #1 Of 1), Other |
Other |
10 |
0.29 |
Functional ≤ 10μM
|
Z80565-1-O |
U-87 MG (Glioblastoma Cells) (cluster #1 Of 2), Other |
Other |
60 |
0.26 |
Functional ≤ 10μM
|
Z80574-2-O |
UMUC3 (cluster #2 Of 2), Other |
Other |
9 |
0.29 |
Functional ≤ 10μM
|
Z80581-1-O |
VA13 (cluster #1 Of 1), Other |
Other |
400 |
0.23 |
Functional ≤ 10μM
|
Z80581-1-O |
VA13 (cluster #1 Of 1), Other |
Other |
699 |
0.22 |
Functional ≤ 10μM
|
Z80583-1-O |
Vero (Kidney Cells) (cluster #1 Of 7), Other |
Other |
5000 |
0.19 |
Functional ≤ 10μM
|
Z80595-1-O |
WIL2-NS (Lymphoblastoid Cells) (cluster #1 Of 2), Other |
Other |
200 |
0.24 |
Functional ≤ 10μM |
Z80600-2-O |
XF498 (Glioma Cells) (cluster #2 Of 2), Other |
Other |
44 |
0.26 |
Functional ≤ 10μM
|
Z80608-1-O |
ZR-75-1 (Breast Carcinoma Cells) (cluster #1 Of 4), Other |
Other |
9 |
0.29 |
Functional ≤ 10μM
|
Z80640-1-O |
786-0 (Renal Carcinoma Cells) (cluster #1 Of 1), Other |
Other |
3100 |
0.20 |
Functional ≤ 10μM |
Z80661-1-O |
A704 (Renal Carcinoma Cells) (cluster #1 Of 1), Other |
Other |
2000 |
0.20 |
Functional ≤ 10μM
|
Z80682-1-O |
A549 (Lung Carcinoma Cells) (cluster #1 Of 11), Other |
Other |
540 |
0.22 |
Functional ≤ 10μM
|
Z80682-1-O |
A549 (Lung Carcinoma Cells) (cluster #1 Of 11), Other |
Other |
970 |
0.22 |
Functional ≤ 10μM
|
Z80697-1-O |
Bel-7402 (Hepatoma Cells) (cluster #1 Of 3), Other |
Other |
1000 |
0.22 |
Functional ≤ 10μM
|
Z80712-2-O |
T47D (Breast Carcinoma Cells) (cluster #2 Of 7), Other |
Other |
72 |
0.26 |
Functional ≤ 10μM
|
Z80726-1-O |
TRAMP-C1A (Prostate Carcinoma Cells) (cluster #1 Of 1), Other |
Other |
76 |
0.26 |
Functional ≤ 10μM
|
Z80730-1-O |
C2D Cell Line (cluster #1 Of 1), Other |
Other |
47 |
0.26 |
Functional ≤ 10μM
|
Z80731-1-O |
C2G Cell Line (cluster #1 Of 1), Other |
Other |
29 |
0.27 |
Functional ≤ 10μM
|
Z80732-1-O |
TRAMP-C2H (Prostate Carcinoma Cells) (cluster #1 Of 1), Other |
Other |
30 |
0.27 |
Functional ≤ 10μM
|
Z80735-1-O |
C38 (Colon Carcinoma) (cluster #1 Of 1), Other |
Other |
10 |
0.29 |
Functional ≤ 10μM
|
Z80768-1-O |
CH1 (Ovarian Carcinoma Cells) (cluster #1 Of 1), Other |
Other |
6 |
0.30 |
Functional ≤ 10μM
|
Z80784-1-O |
Col2 (Colon Carcinoma Cells) (cluster #1 Of 2), Other |
Other |
520 |
0.23 |
Functional ≤ 10μM
|
Z80801-2-O |
CRL-7065 Cell Line (cluster #2 Of 2), Other |
Other |
500 |
0.23 |
Functional ≤ 10μM
|
Z80819-1-O |
J774.2 (cluster #1 Of 1), Other |
Other |
368 |
0.23 |
Functional ≤ 10μM |
Z80846-1-O |
F460pv8/eto Cell Line (cluster #1 Of 2), Other |
Other |
20 |
0.28 |
Functional ≤ 10μM
|
Z80852-1-O |
A-431 (Epidermoid Carcinoma Cells) (cluster #1 Of 3), Other |
Other |
50 |
0.26 |
Functional ≤ 10μM
|
Z80874-1-O |
CEM (T-cell Leukemia) (cluster #1 Of 7), Other |
Other |
60 |
0.26 |
Functional ≤ 10μM
|
Z80887-1-O |
H2981 Cell Line (cluster #1 Of 1), Other |
Other |
700 |
0.22 |
Functional ≤ 10μM
|
Z80889-1-O |
NCI-H322M (Non-small Cell Lung Carcinoma Cells) (cluster #1 Of 3), Other |
Other |
30 |
0.27 |
Functional ≤ 10μM
|
Z80896-1-O |
NCI-H69 (Small Cell Lung Carcinoma Cells) (cluster #1 Of 1), Other |
Other |
27 |
0.27 |
Functional ≤ 10μM
|
Z80928-1-O |
HCT-116 (Colon Carcinoma Cells) (cluster #1 Of 9), Other |
Other |
90 |
0.25 |
Functional ≤ 10μM
|
Z80928-1-O |
HCT-116 (Colon Carcinoma Cells) (cluster #1 Of 9), Other |
Other |
6810 |
0.19 |
Functional ≤ 10μM
|
Z80936-1-O |
HEK293 (Embryonic Kidney Fibroblasts) (cluster #1 Of 4), Other |
Other |
900 |
0.22 |
Functional ≤ 10μM |
Z80943-1-O |
HEL 299 (cluster #1 Of 1), Other |
Other |
1700 |
0.21 |
Functional ≤ 10μM |
Z80945-1-O |
HEp-2 (Laryngeal Carcinoma Cells) (cluster #1 Of 4), Other |
Other |
59 |
0.26 |
Functional ≤ 10μM
|
Z81005-1-O |
HTB-54 Cell Line (cluster #1 Of 1), Other |
Other |
1100 |
0.21 |
Functional ≤ 10μM
|
Z81006-1-O |
Human Breast 401NL Tumor Cell Line (cluster #1 Of 1), Other |
Other |
10 |
0.29 |
Functional ≤ 10μM
|
Z81017-1-O |
WiDr (Colon Adenocarcinoma Cells) (cluster #1 Of 5), Other |
Other |
620 |
0.22 |
Functional ≤ 10μM
|
Z81020-3-O |
HepG2 (Hepatoblastoma Cells) (cluster #3 Of 8), Other |
Other |
954 |
0.22 |
Functional ≤ 10μM
|
Z81020-3-O |
HepG2 (Hepatoblastoma Cells) (cluster #3 Of 8), Other |
Other |
1290 |
0.21 |
Functional ≤ 10μM |
Z81024-1-O |
NCI-H460 (Non-small Cell Lung Carcinoma) (cluster #1 Of 8), Other |
Other |
660 |
0.22 |
Functional ≤ 10μM
|
Z81025-1-O |
Human Lung LXF 529L Tumor Cell Line (cluster #1 Of 1), Other |
Other |
30 |
0.27 |
Functional ≤ 10μM
|
Z81026-1-O |
Human Lung LXF 629L Tumor Cell Line (cluster #1 Of 1), Other |
Other |
70 |
0.26 |
Functional ≤ 10μM
|
Z81028-1-O |
Human Melanoma Cell Line (cluster #1 Of 1), Other |
Other |
280 |
0.24 |
Functional ≤ 10μM
|
Z81034-2-O |
A2780 (Ovarian Carcinoma Cells) (cluster #2 Of 10), Other |
Other |
10 |
0.29 |
Functional ≤ 10μM
|
Z81043-1-O |
N592 (cluster #1 Of 2), Other |
Other |
40 |
0.27 |
Functional ≤ 10μM
|
Z81054-1-O |
SF-268 (Glioblastoma Cells) (cluster #1 Of 3), Other |
Other |
40 |
0.27 |
Functional ≤ 10μM
|
Z81072-1-O |
Jurkat (Acute Leukemic T-cells) (cluster #1 Of 10), Other |
Other |
90 |
0.25 |
Functional ≤ 10μM
|
Z81101-1-O |
KBM-3 Cell Line (cluster #1 Of 1), Other |
Other |
26 |
0.27 |
Functional ≤ 10μM
|
Z81102-1-O |
KBM-3/DOX Cell Line (cluster #1 Of 1), Other |
Other |
490 |
0.23 |
Functional ≤ 10μM
|
Z81115-2-O |
KB (Squamous Cell Carcinoma) (cluster #2 Of 6), Other |
Other |
600 |
0.22 |
Functional ≤ 10μM |
Z81115-2-O |
KB (Squamous Cell Carcinoma) (cluster #2 Of 6), Other |
Other |
7010 |
0.19 |
Functional ≤ 10μM
|
Z81133-1-O |
L1210 (1565) (cluster #1 Of 1), Other |
Other |
315 |
0.23 |
Functional ≤ 10μM |
Z81134-1-O |
L2987 (Lung Adenocarcinoma Cells) (cluster #1 Of 1), Other |
Other |
300 |
0.23 |
Functional ≤ 10μM
|
Z81160-1-O |
Lewis Lung Carcinoma Cell Line (cluster #1 Of 1), Other |
Other |
22 |
0.27 |
Functional ≤ 10μM
|
Z81164-1-O |
LL Cell Line (cluster #1 Of 2), Other |
Other |
22 |
0.27 |
Functional ≤ 10μM
|
Z81167-1-O |
LLTC Cell Line (cluster #1 Of 1), Other |
Other |
22 |
0.27 |
Functional ≤ 10μM
|
Z81170-1-O |
LNCaP (Prostate Carcinoma) (cluster #1 Of 5), Other |
Other |
78 |
0.26 |
Functional ≤ 10μM
|
Z81184-1-O |
LOX IMVI (Melanoma Cells) (cluster #1 Of 5), Other |
Other |
42 |
0.26 |
Functional ≤ 10μM
|
Z81201-1-O |
HOP-62 (Non-small Cell Lung Carcinoma Cells) (cluster #1 Of 3), Other |
Other |
4 |
0.30 |
Functional ≤ 10μM
|
Z81211-1-O |
LXFL529 Cell Line (cluster #1 Of 1), Other |
Other |
40 |
0.27 |
Functional ≤ 10μM
|
Z81244-1-O |
J774 (Macrophage Cells) (cluster #1 Of 1), Other |
Other |
79 |
0.25 |
Functional ≤ 10μM |
Z81245-1-O |
MDA-MB-435 (Breast Carcinoma Cells) (cluster #1 Of 6), Other |
Other |
960 |
0.22 |
Functional ≤ 10μM
|
Z81247-1-O |
HeLa (Cervical Adenocarcinoma Cells) (cluster #1 Of 9), Other |
Other |
710 |
0.22 |
Functional ≤ 10μM
|
Z81247-1-O |
HeLa (Cervical Adenocarcinoma Cells) (cluster #1 Of 9), Other |
Other |
730 |
0.22 |
Functional ≤ 10μM
|
Z81252-3-O |
MDA-MB-231 (Breast Adenocarcinoma Cells) (cluster #3 Of 11), Other |
Other |
70 |
0.26 |
Functional ≤ 10μM
|
Z81252-3-O |
MDA-MB-231 (Breast Adenocarcinoma Cells) (cluster #3 Of 11), Other |
Other |
840 |
0.22 |
Functional ≤ 10μM
|
Z81257-1-O |
MEL-AC Cell Line (cluster #1 Of 1), Other |
Other |
1200 |
0.21 |
Functional ≤ 10μM
|
Z81261-1-O |
UACC-375 (cluster #1 Of 1), Other |
Other |
112 |
0.25 |
Functional ≤ 10μM
|
Z81277-2-O |
NCI-N417 (cluster #2 Of 2), Other |
Other |
230 |
0.24 |
Functional ≤ 10μM
|
Z81280-1-O |
NCI-H226 (Non-small Cell Lung Carcinoma Cells) (cluster #1 Of 3), Other |
Other |
8 |
0.29 |
Functional ≤ 10μM
|
Z81284-1-O |
NCI-H647 (cluster #1 Of 2), Other |
Other |
1 |
0.32 |
Functional ≤ 10μM
|
Z81331-1-O |
SW-620 (Colon Adenocarcinoma Cells) (cluster #1 Of 6), Other |
Other |
80 |
0.25 |
Functional ≤ 10μM
|
Z81335-1-O |
HCT-15 (Colon Adenocarcinoma Cells) (cluster #1 Of 5), Other |
Other |
820 |
0.22 |
Functional ≤ 10μM
|
Z81335-1-O |
HCT-15 (Colon Adenocarcinoma Cells) (cluster #1 Of 5), Other |
Other |
2320 |
0.20 |
Functional ≤ 10μM
|
Z81341-1-O |
Tumor Cell Lines (cluster #1 Of 1), Other |
Other |
74 |
0.26 |
Functional ≤ 10μM
|
Z100081-1-O |
PBMC (Peripheral Blood Mononuclear Cells) (cluster #1 Of 2), Other |
Other |
500 |
0.23 |
ADME/T ≤ 10μM
|
Z80002-1-O |
1A9 (Ovarian Adenocarcinoma Cells) (cluster #1 Of 2), Other |
Other |
100 |
0.25 |
ADME/T ≤ 10μM
|
Z80005-1-O |
3T3 (Fibroblast Cells) (cluster #1 Of 2), Other |
Other |
3700 |
0.19 |
ADME/T ≤ 10μM
|
Z80035-1-O |
B16 (Melanoma Cells) (cluster #1 Of 1), Other |
Other |
100 |
0.25 |
ADME/T ≤ 10μM
|
Z80054-1-O |
Caco-2 (Colon Adenocarcinoma Cells) (cluster #1 Of 2), Other |
Other |
600 |
0.22 |
ADME/T ≤ 10μM |
Z80064-1-O |
CCRF-CEM (T-cell Leukemia) (cluster #1 Of 2), Other |
Other |
60 |
0.26 |
ADME/T ≤ 10μM
|
Z80166-1-O |
HT-29 (Colon Adenocarcinoma Cells) (cluster #1 Of 2), Other |
Other |
480 |
0.23 |
ADME/T ≤ 10μM
|
Z80178-2-O |
J774.A1 (Macrophage Cells) (cluster #2 Of 2), Other |
Other |
20 |
0.28 |
ADME/T ≤ 10μM |
Z80186-1-O |
K562 (Erythroleukemia Cells) (cluster #1 Of 3), Other |
Other |
60 |
0.26 |
ADME/T ≤ 10μM
|
Z80193-3-O |
L1210 (Lymphocytic Leukemia Cells) (cluster #3 Of 4), Other |
Other |
29 |
0.27 |
ADME/T ≤ 10μM
|
Z80211-1-O |
LoVo (Colon Adenocarcinoma Cells) (cluster #1 Of 1), Other |
Other |
33 |
0.27 |
ADME/T ≤ 10μM
|
Z80224-1-O |
MCF7 (Breast Carcinoma Cells) (cluster #1 Of 2), Other |
Other |
70 |
0.26 |
ADME/T ≤ 10μM
|
Z80253-2-O |
MEF (Embryonic Fibroblast Cells) (cluster #2 Of 2), Other |
Other |
3400 |
0.20 |
ADME/T ≤ 10μM
|
Z80291-1-O |
MRC5 (Embryonic Lung Fibroblast Cells) (cluster #1 Of 3), Other |
Other |
300 |
0.23 |
ADME/T ≤ 10μM
|
Z80390-1-O |
PC-3 (Prostate Carcinoma Cells) (cluster #1 Of 2), Other |
Other |
2000 |
0.20 |
ADME/T ≤ 10μM
|
Z80548-2-O |
THP-1 (Acute Monocytic Leukemia Cells) (cluster #2 Of 4), Other |
Other |
8 |
0.29 |
ADME/T ≤ 10μM
|
Z80583-1-O |
Vero (Kidney Cells) (cluster #1 Of 3), Other |
Other |
7400 |
0.18 |
ADME/T ≤ 10μM
|
Z80682-2-O |
A549 (Lung Carcinoma Cells) (cluster #2 Of 3), Other |
Other |
900 |
0.22 |
ADME/T ≤ 10μM
|
Z80704-1-O |
BJ (Foreskin Fibroblast Cells) (cluster #1 Of 2), Other |
Other |
2700 |
0.20 |
ADME/T ≤ 10μM
|
Z80936-4-O |
HEK293 (Embryonic Kidney Fibroblasts) (cluster #4 Of 4), Other |
Other |
64 |
0.26 |
ADME/T ≤ 10μM
|
Z81020-1-O |
HepG2 (Hepatoblastoma Cells) (cluster #1 Of 1), Other |
Other |
420 |
0.23 |
ADME/T ≤ 10μM
|
Z81024-1-O |
NCI-H460 (Non-small Cell Lung Carcinoma) (cluster #1 Of 1), Other |
Other |
10 |
0.29 |
ADME/T ≤ 10μM
|
Z81034-2-O |
A2780 (Ovarian Carcinoma Cells) (cluster #2 Of 2), Other |
Other |
7 |
0.29 |
ADME/T ≤ 10μM
|
Z81057-5-O |
HUVEC (Umbilical Vein Endothelial Cells) (cluster #5 Of 5), Other |
Other |
30 |
0.27 |
ADME/T ≤ 10μM
|
Z81115-2-O |
KB (Squamous Cell Carcinoma) (cluster #2 Of 3), Other |
Other |
400 |
0.23 |
ADME/T ≤ 10μM
|
Z81331-2-O |
SW-620 (Colon Adenocarcinoma Cells) (cluster #2 Of 2), Other |
Other |
178 |
0.24 |
ADME/T ≤ 10μM
|
Q7ZJM1-1-V |
Human Immunodeficiency Virus Type 1 Integrase (cluster #1 Of 6), Viral |
Viruses |
900 |
0.22 |
Binding ≤ 10μM
|
Physical Representations
Type
pH range
|
xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
0.57 |
-0.88 |
-58.15 |
8 |
12 |
1 |
208 |
544.533 |
5 |
↓
|
|
|
Analogs
-
3830631
-
Draw
Identity
99%
90%
80%
70%
Vendors
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
AURKA-1-E |
Serine/threonine-protein Kinase Aurora-A (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
40 |
0.27 |
Binding ≤ 10μM |
MMP2-2-E |
72 KDa Type IV Collagenase (cluster #2 Of 3), Eukaryotic |
Eukaryotes |
1100 |
0.21 |
Binding ≤ 10μM
|
TOP2A-1-E |
DNA Topoisomerase II Alpha (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
1000 |
0.22 |
Binding ≤ 10μM
|
TOP1-1-E |
DNA Topoisomerase I (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
22 |
0.27 |
Functional ≤ 10μM
|
TOP2A-1-E |
DNA Topoisomerase II Alpha (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
22 |
0.27 |
Functional ≤ 10μM
|
TOP2B-1-E |
DNA Topoisomerase II Beta (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
22 |
0.27 |
Functional ≤ 10μM
|
Z50643-2-O |
Hepatitis C Virus (cluster #2 Of 2), Other |
Other |
2600 |
0.20 |
Binding ≤ 10μM
|
Z103203-1-O |
A375 (cluster #1 Of 3), Other |
Other |
130 |
0.25 |
Functional ≤ 10μM
|
Z103205-1-O |
A431 (cluster #1 Of 4), Other |
Other |
370 |
0.23 |
Functional ≤ 10μM
|
Z103219-1-O |
Ca9-22 (cluster #1 Of 1), Other |
Other |
1300 |
0.21 |
Functional ≤ 10μM
|
Z50347-3-O |
Saccharomyces Cerevisiae (cluster #3 Of 3), Other |
Other |
10000 |
0.18 |
Functional ≤ 10μM
|
Z50587-4-O |
Homo Sapiens (cluster #4 Of 9), Other |
Other |
100 |
0.25 |
Functional ≤ 10μM
|
Z50643-2-O |
Hepatitis C Virus (cluster #2 Of 5), Other |
Other |
300 |
0.23 |
Functional ≤ 10μM
|
Z80008-1-O |
5637 (Epithelial Bladder Carcinoma Cells) (cluster #1 Of 3), Other |
Other |
20 |
0.28 |
Functional ≤ 10μM
|
Z80017-1-O |
A2780cisR (Cisplatin-resistant Ovarian Carcinoma Cells) (cluster #1 Of 2), Other |
Other |
6 |
0.30 |
Functional ≤ 10μM
|
Z80018-2-O |
A-375 (Malignant Melanoma Cells) (cluster #2 Of 4), Other |
Other |
70 |
0.26 |
Functional ≤ 10μM |
Z80021-3-O |
A498 (Renal Carcinoma Cells) (cluster #3 Of 5), Other |
Other |
53 |
0.26 |
Functional ≤ 10μM
|
Z80025-1-O |
ACHN (Renal Adenocarcinoma Cells) (cluster #1 Of 3), Other |
Other |
700 |
0.22 |
Functional ≤ 10μM |
Z80026-1-O |
AGS (Gastric Adenocarcinoma Cells) (cluster #1 Of 2), Other |
Other |
310 |
0.23 |
Functional ≤ 10μM
|
Z80035-1-O |
B16 (Melanoma Cells) (cluster #1 Of 7), Other |
Other |
8 |
0.29 |
Functional ≤ 10μM
|
Z80039-1-O |
BGC-823 (Stomach Adenocarcinoma Cells) (cluster #1 Of 2), Other |
Other |
1000 |
0.22 |
Functional ≤ 10μM
|
Z80052-1-O |
C8166 (Leukemic T-cells) (cluster #1 Of 3), Other |
Other |
50 |
0.26 |
Functional ≤ 10μM |
Z80054-1-O |
Caco-2 (Colon Adenocarcinoma Cells) (cluster #1 Of 4), Other |
Other |
6700 |
0.19 |
Functional ≤ 10μM |
Z80064-1-O |
CCRF-CEM (T-cell Leukemia) (cluster #1 Of 9), Other |
Other |
90 |
0.25 |
Functional ≤ 10μM
|
Z80068-1-O |
CCRF-SB (Lymphoblastic Leukemia Cells) (cluster #1 Of 5), Other |
Other |
50 |
0.26 |
Functional ≤ 10μM |
Z80088-1-O |
CHO (Ovarian Cells) (cluster #1 Of 4), Other |
Other |
6000 |
0.19 |
Functional ≤ 10μM
|
Z80092-1-O |
CHO-K1 (Ovarian Cells) (cluster #1 Of 2), Other |
Other |
400 |
0.23 |
Functional ≤ 10μM
|
Z80105-2-O |
COR-L23 (Lung Carcinoma Cells) (cluster #2 Of 2), Other |
Other |
319 |
0.23 |
Functional ≤ 10μM
|
Z80114-1-O |
Daudi (Burkitts Lymphoma Cells) (cluster #1 Of 4), Other |
Other |
300 |
0.23 |
Functional ≤ 10μM
|
Z80125-1-O |
DU-145 (Prostate Carcinoma) (cluster #1 Of 9), Other |
Other |
6240 |
0.19 |
Functional ≤ 10μM |
Z80126-2-O |
DuPro (cluster #2 Of 2), Other |
Other |
1800 |
0.21 |
Functional ≤ 10μM
|
Z80138-1-O |
G-361 (Melanoma Cells) (cluster #1 Of 1), Other |
Other |
90 |
0.25 |
Functional ≤ 10μM
|
Z80145-3-O |
H69 (cluster #3 Of 4), Other |
Other |
870 |
0.22 |
Functional ≤ 10μM
|
Z80156-2-O |
HL-60 (Promyeloblast Leukemia Cells) (cluster #2 Of 12), Other |
Other |
920 |
0.22 |
Functional ≤ 10μM
|
Z80164-1-O |
HT-1080 (Fibrosarcoma Cells) (cluster #1 Of 6), Other |
Other |
9320 |
0.18 |
Functional ≤ 10μM
|
Z80166-1-O |
HT-29 (Colon Adenocarcinoma Cells) (cluster #1 Of 12), Other |
Other |
92 |
0.25 |
Functional ≤ 10μM
|
Z80175-1-O |
IMR-32 (Neuroblastoma Cells) (cluster #1 Of 2), Other |
Other |
10 |
0.29 |
Functional ≤ 10μM
|
Z80186-1-O |
K562 (Erythroleukemia Cells) (cluster #1 Of 11), Other |
Other |
90 |
0.25 |
Functional ≤ 10μM
|
Z80188-1-O |
KB 3-1 (Cervical Epithelial Carcinoma Cells) (cluster #1 Of 2), Other |
Other |
21 |
0.28 |
Functional ≤ 10μM
|
Z80193-2-O |
L1210 (Lymphocytic Leukemia Cells) (cluster #2 Of 12), Other |
Other |
900 |
0.22 |
Functional ≤ 10μM |
Z80211-1-O |
LoVo (Colon Adenocarcinoma Cells) (cluster #1 Of 5), Other |
Other |
9700 |
0.18 |
Functional ≤ 10μM
|
Z80214-2-O |
M14 (Melanoma Cells) (cluster #2 Of 3), Other |
Other |
820 |
0.22 |
Functional ≤ 10μM
|
Z80224-1-O |
MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other |
Other |
920 |
0.22 |
Functional ≤ 10μM
|
Z80227-1-O |
MCF7-ADR (Breast Carcinoma Cells) (cluster #1 Of 2), Other |
Other |
6700 |
0.19 |
Functional ≤ 10μM
|
Z80240-1-O |
MDA-MB-361 (cluster #1 Of 1), Other |
Other |
33 |
0.27 |
Functional ≤ 10μM
|
Z80243-1-O |
MDA-MB-453 (Breast Adenocarcinoma Cells) (cluster #1 Of 1), Other |
Other |
120 |
0.25 |
Functional ≤ 10μM
|
Z80244-4-O |
MDA-MB-468 (Breast Adenocarcinoma) (cluster #4 Of 7), Other |
Other |
7 |
0.29 |
Functional ≤ 10μM
|
Z80254-1-O |
MES-SA (Uterine Sarcoma Cells) (cluster #1 Of 2), Other |
Other |
10 |
0.29 |
Functional ≤ 10μM
|
Z80255-2-O |
MES-SA/DxS (Uterine Sarcoma Cells) (cluster #2 Of 2), Other |
Other |
704 |
0.22 |
Functional ≤ 10μM
|
Z80267-1-O |
MKN-1 (cluster #1 Of 1), Other |
Other |
640 |
0.22 |
Functional ≤ 10μM
|
Z80269-1-O |
MKN-45 (Gastric Adenocarcinoma Cells) (cluster #1 Of 3), Other |
Other |
3130 |
0.20 |
Functional ≤ 10μM
|
Z80285-2-O |
MOLT-4 (Acute T-lymphoblastic Leukemia Cells) (cluster #2 Of 4), Other |
Other |
50 |
0.26 |
Functional ≤ 10μM |
Z80291-1-O |
MRC5 (Embryonic Lung Fibroblast Cells) (cluster #1 Of 3), Other |
Other |
100 |
0.25 |
Functional ≤ 10μM
|
Z80295-6-O |
MT4 (Lymphocytes) (cluster #6 Of 8), Other |
Other |
50 |
0.26 |
Functional ≤ 10μM |
Z80322-2-O |
NCI-H358 (Lung Carcinama Cells) (cluster #2 Of 2), Other |
Other |
620 |
0.22 |
Functional ≤ 10μM
|
Z80330-1-O |
NCI-N87 (cluster #1 Of 1), Other |
Other |
420 |
0.23 |
Functional ≤ 10μM
|
Z80354-4-O |
OVCAR-3 (Ovarian Adenocarcinoma Cells) (cluster #4 Of 4), Other |
Other |
35 |
0.27 |
Functional ≤ 10μM
|
Z80362-1-O |
P388 (Lymphoma Cells) (cluster #1 Of 8), Other |
Other |
830 |
0.22 |
Functional ≤ 10μM |
Z80364-1-O |
P388/ADR (Lymphoma Cells) (cluster #1 Of 1), Other |
Other |
90 |
0.25 |
Functional ≤ 10μM
|
Z80367-1-O |
P388/S (cluster #1 Of 1), Other |
Other |
13 |
0.28 |
Functional ≤ 10μM
|
Z80389-1-O |
PC-14 (cluster #1 Of 1), Other |
Other |
290 |
0.23 |
Functional ≤ 10μM
|
Z80390-1-O |
PC-3 (Prostate Carcinoma Cells) (cluster #1 Of 10), Other |
Other |
912 |
0.22 |
Functional ≤ 10μM
|
Z80414-1-O |
Raji (B-lymphoblastic Cells) (cluster #1 Of 3), Other |
Other |
30 |
0.27 |
Functional ≤ 10μM
|
Z80433-1-O |
RPMI-8226 (Multiple Myeloma Cells) (cluster #1 Of 3), Other |
Other |
560 |
0.22 |
Functional ≤ 10μM
|
Z80441-1-O |
RXF 944 (cluster #1 Of 1), Other |
Other |
60 |
0.26 |
Functional ≤ 10μM
|
Z80466-1-O |
SF268 (cluster #1 Of 4), Other |
Other |
600 |
0.22 |
Functional ≤ 10μM |
Z80468-1-O |
SF-295 (Glioblastoma Cells) (cluster #1 Of 2), Other |
Other |
35 |
0.27 |
Functional ≤ 10μM
|
Z80472-1-O |
SiHa (Cervical Squamous Cell Carcinoma) (cluster #1 Of 2), Other |
Other |
500 |
0.23 |
Functional ≤ 10μM
|
Z80475-1-O |
SK-BR-3 (Breast Adenocarcinoma) (cluster #1 Of 3), Other |
Other |
20 |
0.28 |
Functional ≤ 10μM
|
Z80477-1-O |
SK_HEP1 (Hepatoma Cells) (cluster #1 Of 1), Other |
Other |
100 |
0.25 |
Functional ≤ 10μM
|
Z80479-1-O |
SK-MEL (Melanoma Cells) (cluster #1 Of 1), Other |
Other |
1730 |
0.21 |
Functional ≤ 10μM
|
Z80481-1-O |
SK-MEL-1 (Metastatic Melanoma Cells) (cluster #1 Of 1), Other |
Other |
3092 |
0.20 |
Functional ≤ 10μM |
Z80482-3-O |
SK-MEL-2 (Melanoma Cells) (cluster #3 Of 4), Other |
Other |
97 |
0.25 |
Functional ≤ 10μM
|
Z80485-1-O |
SK-MEL-28 (Melanoma Cells) (cluster #1 Of 6), Other |
Other |
600 |
0.22 |
Functional ≤ 10μM |
Z80490-3-O |
SK-MES-1 (cluster #3 Of 4), Other |
Other |
30 |
0.27 |
Functional ≤ 10μM
|
Z80491-2-O |
SK-N-MC (Neuroepithelioma Cells) (cluster #2 Of 4), Other |
Other |
120 |
0.25 |
Functional ≤ 10μM
|
Z80492-1-O |
SK-N-SH (Neuroblastoma Cells) (cluster #1 Of 2), Other |
Other |
1100 |
0.21 |
Functional ≤ 10μM
|
Z80493-1-O |
SK-OV-3 (Ovarian Carcinoma Cells) (cluster #1 Of 6), Other |
Other |
800 |
0.22 |
Functional ≤ 10μM
|
Z80495-1-O |
SK-VLB (cluster #1 Of 1), Other |
Other |
6540 |
0.19 |
Functional ≤ 10μM
|
Z80503-1-O |
SNU1 (cluster #1 Of 2), Other |
Other |
4000 |
0.19 |
Functional ≤ 10μM
|
Z80509-1-O |
SNU-638 (Gastric Carcinoma Cells) (cluster #1 Of 1), Other |
Other |
690 |
0.22 |
Functional ≤ 10μM
|
Z80526-1-O |
SW480 (Colon Adenocarcinoma Cells) (cluster #1 Of 6), Other |
Other |
60 |
0.26 |
Functional ≤ 10μM |
Z80532-1-O |
T-24 (Bladder Carcinoma Cells) (cluster #1 Of 6), Other |
Other |
640 |
0.22 |
Functional ≤ 10μM
|
Z80559-1-O |
U251 (cluster #1 Of 3), Other |
Other |
90 |
0.25 |
Functional ≤ 10μM
|
Z80560-1-O |
U-251 (Glioma Cells) (cluster #1 Of 3), Other |
Other |
90 |
0.25 |
Functional ≤ 10μM
|
Z80563-1-O |
U-373 MG ( Glioblastoma Cells) (cluster #1 Of 1), Other |
Other |
10 |
0.29 |
Functional ≤ 10μM
|
Z80565-1-O |
U-87 MG (Glioblastoma Cells) (cluster #1 Of 2), Other |
Other |
60 |
0.26 |
Functional ≤ 10μM
|
Z80574-2-O |
UMUC3 (cluster #2 Of 2), Other |
Other |
9 |
0.29 |
Functional ≤ 10μM
|
Z80581-1-O |
VA13 (cluster #1 Of 1), Other |
Other |
699 |
0.22 |
Functional ≤ 10μM
|
Z80583-1-O |
Vero (Kidney Cells) (cluster #1 Of 7), Other |
Other |
5000 |
0.19 |
Functional ≤ 10μM
|
Z80595-1-O |
WIL2-NS (Lymphoblastoid Cells) (cluster #1 Of 2), Other |
Other |
200 |
0.24 |
Functional ≤ 10μM |
Z80600-2-O |
XF498 (Glioma Cells) (cluster #2 Of 2), Other |
Other |
44 |
0.26 |
Functional ≤ 10μM
|
Z80608-1-O |
ZR-75-1 (Breast Carcinoma Cells) (cluster #1 Of 4), Other |
Other |
9 |
0.29 |
Functional ≤ 10μM
|
Z80661-1-O |
A704 (Renal Carcinoma Cells) (cluster #1 Of 1), Other |
Other |
2000 |
0.20 |
Functional ≤ 10μM
|
Z80682-1-O |
A549 (Lung Carcinoma Cells) (cluster #1 Of 11), Other |
Other |
970 |
0.22 |
Functional ≤ 10μM
|
Z80697-1-O |
Bel-7402 (Hepatoma Cells) (cluster #1 Of 3), Other |
Other |
1000 |
0.22 |
Functional ≤ 10μM
|
Z80712-2-O |
T47D (Breast Carcinoma Cells) (cluster #2 Of 7), Other |
Other |
72 |
0.26 |
Functional ≤ 10μM
|
Z80726-1-O |
TRAMP-C1A (Prostate Carcinoma Cells) (cluster #1 Of 1), Other |
Other |
76 |
0.26 |
Functional ≤ 10μM
|
Z80730-1-O |
C2D Cell Line (cluster #1 Of 1), Other |
Other |
47 |
0.26 |
Functional ≤ 10μM
|
Z80731-1-O |
C2G Cell Line (cluster #1 Of 1), Other |
Other |
29 |
0.27 |
Functional ≤ 10μM
|
Z80732-1-O |
TRAMP-C2H (Prostate Carcinoma Cells) (cluster #1 Of 1), Other |
Other |
30 |
0.27 |
Functional ≤ 10μM
|
Z80735-1-O |
C38 (Colon Carcinoma) (cluster #1 Of 1), Other |
Other |
10 |
0.29 |
Functional ≤ 10μM
|
Z80768-1-O |
CH1 (Ovarian Carcinoma Cells) (cluster #1 Of 1), Other |
Other |
6 |
0.30 |
Functional ≤ 10μM
|
Z80784-1-O |
Col2 (Colon Carcinoma Cells) (cluster #1 Of 2), Other |
Other |
520 |
0.23 |
Functional ≤ 10μM
|
Z80801-2-O |
CRL-7065 Cell Line (cluster #2 Of 2), Other |
Other |
500 |
0.23 |
Functional ≤ 10μM
|
Z80819-1-O |
J774.2 (cluster #1 Of 1), Other |
Other |
368 |
0.23 |
Functional ≤ 10μM |
Z80846-1-O |
F460pv8/eto Cell Line (cluster #1 Of 2), Other |
Other |
20 |
0.28 |
Functional ≤ 10μM
|
Z80852-1-O |
A-431 (Epidermoid Carcinoma Cells) (cluster #1 Of 3), Other |
Other |
50 |
0.26 |
Functional ≤ 10μM
|
Z80874-1-O |
CEM (T-cell Leukemia) (cluster #1 Of 7), Other |
Other |
60 |
0.26 |
Functional ≤ 10μM
|
Z80887-1-O |
H2981 Cell Line (cluster #1 Of 1), Other |
Other |
700 |
0.22 |
Functional ≤ 10μM
|
Z80889-1-O |
NCI-H322M (Non-small Cell Lung Carcinoma Cells) (cluster #1 Of 3), Other |
Other |
30 |
0.27 |
Functional ≤ 10μM
|
Z80896-1-O |
NCI-H69 (Small Cell Lung Carcinoma Cells) (cluster #1 Of 1), Other |
Other |
27 |
0.27 |
Functional ≤ 10μM
|
Z80928-1-O |
HCT-116 (Colon Carcinoma Cells) (cluster #1 Of 9), Other |
Other |
90 |
0.25 |
Functional ≤ 10μM
|
Z80936-1-O |
HEK293 (Embryonic Kidney Fibroblasts) (cluster #1 Of 4), Other |
Other |
900 |
0.22 |
Functional ≤ 10μM |
Z80943-1-O |
HEL 299 (cluster #1 Of 1), Other |
Other |
1700 |
0.21 |
Functional ≤ 10μM |
Z80945-1-O |
HEp-2 (Laryngeal Carcinoma Cells) (cluster #1 Of 4), Other |
Other |
59 |
0.26 |
Functional ≤ 10μM
|
Z81005-1-O |
HTB-54 Cell Line (cluster #1 Of 1), Other |
Other |
1100 |
0.21 |
Functional ≤ 10μM
|
Z81006-1-O |
Human Breast 401NL Tumor Cell Line (cluster #1 Of 1), Other |
Other |
10 |
0.29 |
Functional ≤ 10μM
|
Z81017-1-O |
WiDr (Colon Adenocarcinoma Cells) (cluster #1 Of 5), Other |
Other |
620 |
0.22 |
Functional ≤ 10μM
|
Z81020-3-O |
HepG2 (Hepatoblastoma Cells) (cluster #3 Of 8), Other |
Other |
954 |
0.22 |
Functional ≤ 10μM
|
Z81024-1-O |
NCI-H460 (Non-small Cell Lung Carcinoma) (cluster #1 Of 8), Other |
Other |
660 |
0.22 |
Functional ≤ 10μM
|
Z81025-1-O |
Human Lung LXF 529L Tumor Cell Line (cluster #1 Of 1), Other |
Other |
30 |
0.27 |
Functional ≤ 10μM
|
Z81026-1-O |
Human Lung LXF 629L Tumor Cell Line (cluster #1 Of 1), Other |
Other |
70 |
0.26 |
Functional ≤ 10μM
|
Z81028-1-O |
Human Melanoma Cell Line (cluster #1 Of 1), Other |
Other |
280 |
0.24 |
Functional ≤ 10μM
|
Z81034-2-O |
A2780 (Ovarian Carcinoma Cells) (cluster #2 Of 10), Other |
Other |
10 |
0.29 |
Functional ≤ 10μM
|
Z81043-1-O |
N592 (cluster #1 Of 2), Other |
Other |
40 |
0.27 |
Functional ≤ 10μM
|
Z81054-1-O |
SF-268 (Glioblastoma Cells) (cluster #1 Of 3), Other |
Other |
40 |
0.27 |
Functional ≤ 10μM
|
Z81072-1-O |
Jurkat (Acute Leukemic T-cells) (cluster #1 Of 10), Other |
Other |
90 |
0.25 |
Functional ≤ 10μM
|
Z81101-1-O |
KBM-3 Cell Line (cluster #1 Of 1), Other |
Other |
26 |
0.27 |
Functional ≤ 10μM
|
Z81102-1-O |
KBM-3/DOX Cell Line (cluster #1 Of 1), Other |
Other |
490 |
0.23 |
Functional ≤ 10μM
|
Z81115-2-O |
KB (Squamous Cell Carcinoma) (cluster #2 Of 6), Other |
Other |
7010 |
0.19 |
Functional ≤ 10μM
|
Z81133-1-O |
L1210 (1565) (cluster #1 Of 1), Other |
Other |
315 |
0.23 |
Functional ≤ 10μM |
Z81134-1-O |
L2987 (Lung Adenocarcinoma Cells) (cluster #1 Of 1), Other |
Other |
300 |
0.23 |
Functional ≤ 10μM
|
Z81160-1-O |
Lewis Lung Carcinoma Cell Line (cluster #1 Of 1), Other |
Other |
22 |
0.27 |
Functional ≤ 10μM
|
Z81164-1-O |
LL Cell Line (cluster #1 Of 2), Other |
Other |
22 |
0.27 |
Functional ≤ 10μM
|
Z81167-1-O |
LLTC Cell Line (cluster #1 Of 1), Other |
Other |
22 |
0.27 |
Functional ≤ 10μM
|
Z81170-1-O |
LNCaP (Prostate Carcinoma) (cluster #1 Of 5), Other |
Other |
78 |
0.26 |
Functional ≤ 10μM
|
Z81184-1-O |
LOX IMVI (Melanoma Cells) (cluster #1 Of 5), Other |
Other |
42 |
0.26 |
Functional ≤ 10μM
|
Z81201-1-O |
HOP-62 (Non-small Cell Lung Carcinoma Cells) (cluster #1 Of 3), Other |
Other |
4 |
0.30 |
Functional ≤ 10μM
|
Z81211-1-O |
LXFL529 Cell Line (cluster #1 Of 1), Other |
Other |
40 |
0.27 |
Functional ≤ 10μM
|
Z81244-1-O |
J774 (Macrophage Cells) (cluster #1 Of 1), Other |
Other |
79 |
0.25 |
Functional ≤ 10μM |
Z81245-1-O |
MDA-MB-435 (Breast Carcinoma Cells) (cluster #1 Of 6), Other |
Other |
960 |
0.22 |
Functional ≤ 10μM
|
Z81247-1-O |
HeLa (Cervical Adenocarcinoma Cells) (cluster #1 Of 9), Other |
Other |
730 |
0.22 |
Functional ≤ 10μM
|
Z81252-3-O |
MDA-MB-231 (Breast Adenocarcinoma Cells) (cluster #3 Of 11), Other |
Other |
70 |
0.26 |
Functional ≤ 10μM
|
Z81257-1-O |
MEL-AC Cell Line (cluster #1 Of 1), Other |
Other |
1200 |
0.21 |
Functional ≤ 10μM
|
Z81261-1-O |
UACC-375 (cluster #1 Of 1), Other |
Other |
112 |
0.25 |
Functional ≤ 10μM
|
Z81277-2-O |
NCI-N417 (cluster #2 Of 2), Other |
Other |
230 |
0.24 |
Functional ≤ 10μM
|
Z81280-1-O |
NCI-H226 (Non-small Cell Lung Carcinoma Cells) (cluster #1 Of 3), Other |
Other |
8 |
0.29 |
Functional ≤ 10μM
|
Z81284-1-O |
NCI-H647 (cluster #1 Of 2), Other |
Other |
1 |
0.32 |
Functional ≤ 10μM
|
Z81331-1-O |
SW-620 (Colon Adenocarcinoma Cells) (cluster #1 Of 6), Other |
Other |
80 |
0.25 |
Functional ≤ 10μM
|
Z81335-1-O |
HCT-15 (Colon Adenocarcinoma Cells) (cluster #1 Of 5), Other |
Other |
820 |
0.22 |
Functional ≤ 10μM
|
Z81341-1-O |
Tumor Cell Lines (cluster #1 Of 1), Other |
Other |
74 |
0.26 |
Functional ≤ 10μM
|
Z100081-1-O |
PBMC (Peripheral Blood Mononuclear Cells) (cluster #1 Of 2), Other |
Other |
500 |
0.23 |
ADME/T ≤ 10μM
|
Z80002-1-O |
1A9 (Ovarian Adenocarcinoma Cells) (cluster #1 Of 2), Other |
Other |
100 |
0.25 |
ADME/T ≤ 10μM
|
Z80005-1-O |
3T3 (Fibroblast Cells) (cluster #1 Of 2), Other |
Other |
3700 |
0.19 |
ADME/T ≤ 10μM
|
Z80035-1-O |
B16 (Melanoma Cells) (cluster #1 Of 1), Other |
Other |
100 |
0.25 |
ADME/T ≤ 10μM
|
Z80054-1-O |
Caco-2 (Colon Adenocarcinoma Cells) (cluster #1 Of 2), Other |
Other |
600 |
0.22 |
ADME/T ≤ 10μM |
Z80064-1-O |
CCRF-CEM (T-cell Leukemia) (cluster #1 Of 2), Other |
Other |
60 |
0.26 |
ADME/T ≤ 10μM
|
Z80166-1-O |
HT-29 (Colon Adenocarcinoma Cells) (cluster #1 Of 2), Other |
Other |
480 |
0.23 |
ADME/T ≤ 10μM
|
Z80178-2-O |
J774.A1 (Macrophage Cells) (cluster #2 Of 2), Other |
Other |
20 |
0.28 |
ADME/T ≤ 10μM |
Z80186-1-O |
K562 (Erythroleukemia Cells) (cluster #1 Of 3), Other |
Other |
60 |
0.26 |
ADME/T ≤ 10μM
|
Z80193-3-O |
L1210 (Lymphocytic Leukemia Cells) (cluster #3 Of 4), Other |
Other |
29 |
0.27 |
ADME/T ≤ 10μM
|
Z80211-1-O |
LoVo (Colon Adenocarcinoma Cells) (cluster #1 Of 1), Other |
Other |
33 |
0.27 |
ADME/T ≤ 10μM
|
Z80224-1-O |
MCF7 (Breast Carcinoma Cells) (cluster #1 Of 2), Other |
Other |
70 |
0.26 |
ADME/T ≤ 10μM
|
Z80253-2-O |
MEF (Embryonic Fibroblast Cells) (cluster #2 Of 2), Other |
Other |
3400 |
0.20 |
ADME/T ≤ 10μM
|
Z80291-1-O |
MRC5 (Embryonic Lung Fibroblast Cells) (cluster #1 Of 3), Other |
Other |
300 |
0.23 |
ADME/T ≤ 10μM
|
Z80390-1-O |
PC-3 (Prostate Carcinoma Cells) (cluster #1 Of 2), Other |
Other |
2000 |
0.20 |
ADME/T ≤ 10μM
|
Z80548-2-O |
THP-1 (Acute Monocytic Leukemia Cells) (cluster #2 Of 4), Other |
Other |
8 |
0.29 |
ADME/T ≤ 10μM
|
Z80583-1-O |
Vero (Kidney Cells) (cluster #1 Of 3), Other |
Other |
7400 |
0.18 |
ADME/T ≤ 10μM
|
Z80682-2-O |
A549 (Lung Carcinoma Cells) (cluster #2 Of 3), Other |
Other |
900 |
0.22 |
ADME/T ≤ 10μM
|
Z80704-1-O |
BJ (Foreskin Fibroblast Cells) (cluster #1 Of 2), Other |
Other |
2700 |
0.20 |
ADME/T ≤ 10μM
|
Z80936-4-O |
HEK293 (Embryonic Kidney Fibroblasts) (cluster #4 Of 4), Other |
Other |
64 |
0.26 |
ADME/T ≤ 10μM
|
Z81020-1-O |
HepG2 (Hepatoblastoma Cells) (cluster #1 Of 1), Other |
Other |
420 |
0.23 |
ADME/T ≤ 10μM
|
Z81024-1-O |
NCI-H460 (Non-small Cell Lung Carcinoma) (cluster #1 Of 1), Other |
Other |
10 |
0.29 |
ADME/T ≤ 10μM
|
Z81034-2-O |
A2780 (Ovarian Carcinoma Cells) (cluster #2 Of 2), Other |
Other |
7 |
0.29 |
ADME/T ≤ 10μM
|
Z81057-5-O |
HUVEC (Umbilical Vein Endothelial Cells) (cluster #5 Of 5), Other |
Other |
30 |
0.27 |
ADME/T ≤ 10μM
|
Z81115-2-O |
KB (Squamous Cell Carcinoma) (cluster #2 Of 3), Other |
Other |
400 |
0.23 |
ADME/T ≤ 10μM
|
Z81331-2-O |
SW-620 (Colon Adenocarcinoma Cells) (cluster #2 Of 2), Other |
Other |
178 |
0.24 |
ADME/T ≤ 10μM
|
Q7ZJM1-1-V |
Human Immunodeficiency Virus Type 1 Integrase (cluster #1 Of 6), Viral |
Viruses |
900 |
0.22 |
Binding ≤ 10μM
|
Physical Representations
Type
pH range
|
xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
0.57 |
-0.9 |
-63.19 |
8 |
12 |
1 |
208 |
544.533 |
5 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
BLK-1-E |
Tyrosine-protein Kinase BLK (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
5470 |
0.32 |
Binding ≤ 10μM
|
BMX-1-E |
Tyrosine-protein Kinase BMX (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
324 |
0.40 |
Binding ≤ 10μM
|
BTK-1-E |
Tyrosine-protein Kinase BTK (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
5830 |
0.32 |
Binding ≤ 10μM
|
EGFR-3-E |
Epidermal Growth Factor Receptor ErbB1 (cluster #3 Of 4), Eukaryotic |
Eukaryotes |
4 |
0.51 |
Binding ≤ 10μM
|
ERBB2-2-E |
Receptor Protein-tyrosine Kinase ErbB-2 (cluster #2 Of 3), Eukaryotic |
Eukaryotes |
6 |
0.50 |
Binding ≤ 10μM
|
ERBB4-1-E |
Receptor Protein-tyrosine Kinase ErbB-4 (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
12 |
0.48 |
Binding ≤ 10μM
|
JAK3-1-E |
Tyrosine-protein Kinase JAK3 (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
3140 |
0.33 |
Binding ≤ 10μM
|
Z80262-1-O |
NCI-H1975 (Bronchoalveolar Carcinoma Cells) (cluster #1 Of 1), Other |
Other |
610 |
0.38 |
Functional ≤ 10μM
|
Z80475-3-O |
SK-BR-3 (Breast Adenocarcinoma) (cluster #3 Of 3), Other |
Other |
15 |
0.48 |
Functional ≤ 10μM
|
Z80852-3-O |
A-431 (Epidermoid Carcinoma Cells) (cluster #3 Of 3), Other |
Other |
95 |
0.43 |
Functional ≤ 10μM
|
Z81331-1-O |
SW-620 (Colon Adenocarcinoma Cells) (cluster #1 Of 6), Other |
Other |
4133 |
0.33 |
Functional ≤ 10μM
|
Z81331-2-O |
SW-620 (Colon Adenocarcinoma Cells) (cluster #2 Of 2), Other |
Other |
8230 |
0.31 |
ADME/T ≤ 10μM
|
Physical Representations
Type
pH range
|
xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
4.24 |
-1.27 |
-13.95 |
2 |
5 |
0 |
66 |
369.222 |
4 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
FGFR1-1-E |
Fibroblast Growth Factor Receptor 1 (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
99 |
0.30 |
Binding ≤ 10μM
|
LCK-1-E |
Tyrosine-protein Kinase LCK (cluster #1 Of 4), Eukaryotic |
Eukaryotes |
5 |
0.35 |
Binding ≤ 10μM
|
PGFRA-1-E |
Platelet-derived Growth Factor Receptor Alpha (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
636 |
0.26 |
Binding ≤ 10μM
|
PGFRB-1-E |
Platelet-derived Growth Factor Receptor Beta (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
636 |
0.26 |
Binding ≤ 10μM
|
SRC-1-E |
Tyrosine-protein Kinase SRC (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
8 |
0.34 |
Binding ≤ 10μM
|
Z80152-1-O |
HCT-8 (Ileocecal Adenocarcinoma) (cluster #1 Of 2), Other |
Other |
1530 |
0.25 |
Functional ≤ 10μM
|
Z80166-1-O |
HT-29 (Colon Adenocarcinoma Cells) (cluster #1 Of 12), Other |
Other |
200 |
0.28 |
Functional ≤ 10μM
|
Z80852-3-O |
A-431 (Epidermoid Carcinoma Cells) (cluster #3 Of 3), Other |
Other |
245 |
0.28 |
Functional ≤ 10μM
|
Z80951-1-O |
NIH3T3 (Fibroblasts) (cluster #1 Of 4), Other |
Other |
170 |
0.29 |
Functional ≤ 10μM
|
Z81331-1-O |
SW-620 (Colon Adenocarcinoma Cells) (cluster #1 Of 6), Other |
Other |
530 |
0.27 |
Functional ≤ 10μM
|
Physical Representations
Type
pH range
|
xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
5.25 |
12.37 |
-13.57 |
1 |
7 |
0 |
72 |
482.371 |
4 |
↓
|
|
|
Analogs
-
4212843
-
-
607790
-
Draw
Identity
99%
90%
80%
70%
Vendors
And 53 More
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
Q862F3-2-E |
Tubulin Alpha Chain (cluster #2 Of 2), Eukaryotic |
Eukaryotes |
2500 |
0.27 |
Binding ≤ 10μM |
Q862L2-2-E |
Tubulin Alpha-1 Chain (cluster #2 Of 2), Eukaryotic |
Eukaryotes |
2500 |
0.27 |
Binding ≤ 10μM |
TBA1A-1-E |
Tubulin Alpha-3 Chain (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
5750 |
0.25 |
Binding ≤ 10μM
|
TBA4A-1-E |
Tubulin Alpha-1 Chain (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
2700 |
0.27 |
Binding ≤ 10μM
|
TBB-1-E |
Tubulin Beta Chain (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
1260 |
0.28 |
Binding ≤ 10μM
|
TBB1-1-E |
Tubulin Beta-1 Chain (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
800 |
0.29 |
Binding ≤ 10μM
|
TBB2B-1-E |
Tubulin Beta Chain (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
780 |
0.29 |
Binding ≤ 10μM
|
TBB3-1-E |
Tubulin Beta-3 Chain (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
5750 |
0.25 |
Binding ≤ 10μM
|
TBB4A-1-E |
Tubulin Beta-4 Chain (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
500 |
0.30 |
Binding ≤ 10μM
|
TBB4B-1-E |
Tubulin Beta-2 Chain (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
500 |
0.30 |
Binding ≤ 10μM
|
TBB5-1-E |
Tubulin Beta-5 Chain (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
5750 |
0.25 |
Binding ≤ 10μM
|
TBB8-1-E |
Tubulin Beta-8 Chain (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
500 |
0.30 |
Binding ≤ 10μM
|
TBG1-1-E |
Tubulin Gamma-1 Chain (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
5750 |
0.25 |
Binding ≤ 10μM
|
Q862F3-1-E |
Tubulin Alpha Chain (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
8700 |
0.24 |
Functional ≤ 10μM
|
Q862L2-1-E |
Tubulin Alpha-1 Chain (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
8700 |
0.24 |
Functional ≤ 10μM
|
TBA1A-1-E |
Tubulin Alpha-1 Chain (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
800 |
0.29 |
Functional ≤ 10μM
|
TBA4A-1-E |
Tubulin Alpha-1 Chain (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
1700 |
0.28 |
Functional ≤ 10μM
|
TBB1-1-E |
Tubulin Beta-1 Chain (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
800 |
0.29 |
Functional ≤ 10μM
|
TBB2B-1-E |
Tubulin Beta Chain (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
8700 |
0.24 |
Functional ≤ 10μM
|
TBB3-1-E |
Tubulin Beta-3 Chain (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
4200 |
0.26 |
Functional ≤ 10μM
|
TBB4A-1-E |
Tubulin Beta-4 Chain (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
4200 |
0.26 |
Functional ≤ 10μM
|
TBB4B-1-E |
Tubulin Beta-2 Chain (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
4200 |
0.26 |
Functional ≤ 10μM
|
TBB5-1-E |
Tubulin Beta-5 Chain (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
3300 |
0.26 |
Functional ≤ 10μM
|
TBB8-1-E |
Tubulin Beta-8 Chain (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
4200 |
0.26 |
Functional ≤ 10μM
|
Z101682-1-O |
BK Polyomavirus (cluster #1 Of 2), Other |
Other |
22 |
0.37 |
Functional ≤ 10μM
|
Z103203-1-O |
A375 (cluster #1 Of 3), Other |
Other |
20 |
0.37 |
Functional ≤ 10μM |
Z103205-1-O |
A431 (cluster #1 Of 4), Other |
Other |
53 |
0.35 |
Functional ≤ 10μM
|
Z50425-3-O |
Plasmodium Falciparum (cluster #3 Of 22), Other |
Other |
10000 |
0.24 |
Functional ≤ 10μM
|
Z50590-1-O |
Sus Scrofa (cluster #1 Of 1), Other |
Other |
1400 |
0.28 |
Functional ≤ 10μM
|
Z50607-1-O |
Human Immunodeficiency Virus 1 (cluster #1 Of 10), Other |
Other |
18 |
0.37 |
Functional ≤ 10μM |
Z80002-1-O |
1A9 (Ovarian Adenocarcinoma Cells) (cluster #1 Of 2), Other |
Other |
12 |
0.38 |
Functional ≤ 10μM
|
Z80024-1-O |
A9 (Fibroblast Cells) (cluster #1 Of 3), Other |
Other |
14 |
0.38 |
Functional ≤ 10μM
|
Z80025-1-O |
ACHN (Renal Adenocarcinoma Cells) (cluster #1 Of 3), Other |
Other |
40 |
0.36 |
Functional ≤ 10μM
|
Z80035-1-O |
B16 (Melanoma Cells) (cluster #1 Of 7), Other |
Other |
31 |
0.36 |
Functional ≤ 10μM
|
Z80088-1-O |
CHO (Ovarian Cells) (cluster #1 Of 4), Other |
Other |
220 |
0.32 |
Functional ≤ 10μM |
Z80096-1-O |
CHO-TAX 5-6 (cluster #1 Of 2), Other |
Other |
140 |
0.33 |
Functional ≤ 10μM |
Z80097-1-O |
CHO-VV 3-2 (cluster #1 Of 2), Other |
Other |
620 |
0.30 |
Functional ≤ 10μM |
Z80120-1-O |
DLD-1 (Colon Adenocarcinoma Cells) (cluster #1 Of 5), Other |
Other |
190 |
0.32 |
Functional ≤ 10μM
|
Z80125-1-O |
DU-145 (Prostate Carcinoma) (cluster #1 Of 9), Other |
Other |
10 |
0.39 |
Functional ≤ 10μM |
Z80156-1-O |
HL-60 (Promyeloblast Leukemia Cells) (cluster #1 Of 12), Other |
Other |
53 |
0.35 |
Functional ≤ 10μM
|
Z80164-1-O |
HT-1080 (Fibrosarcoma Cells) (cluster #1 Of 6), Other |
Other |
1 |
0.43 |
Functional ≤ 10μM |
Z80166-1-O |
HT-29 (Colon Adenocarcinoma Cells) (cluster #1 Of 12), Other |
Other |
22 |
0.37 |
Functional ≤ 10μM
|
Z80186-1-O |
K562 (Erythroleukemia Cells) (cluster #1 Of 11), Other |
Other |
7 |
0.39 |
Functional ≤ 10μM |
Z80193-2-O |
L1210 (Lymphocytic Leukemia Cells) (cluster #2 Of 12), Other |
Other |
7 |
0.39 |
Functional ≤ 10μM |
Z80211-1-O |
LoVo (Colon Adenocarcinoma Cells) (cluster #1 Of 5), Other |
Other |
6 |
0.40 |
Functional ≤ 10μM
|
Z80224-1-O |
MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other |
Other |
1900 |
0.28 |
Functional ≤ 10μM |
Z80244-4-O |
MDA-MB-468 (Breast Adenocarcinoma) (cluster #4 Of 7), Other |
Other |
7 |
0.39 |
Functional ≤ 10μM
|
Z80269-1-O |
MKN-45 (Gastric Adenocarcinoma Cells) (cluster #1 Of 3), Other |
Other |
15 |
0.38 |
Functional ≤ 10μM
|
Z80354-1-O |
OVCAR-3 (Ovarian Adenocarcinoma Cells) (cluster #1 Of 4), Other |
Other |
800 |
0.29 |
Functional ≤ 10μM
|
Z80362-1-O |
P388 (Lymphoma Cells) (cluster #1 Of 8), Other |
Other |
10 |
0.39 |
Functional ≤ 10μM
|
Z80390-1-O |
PC-3 (Prostate Carcinoma Cells) (cluster #1 Of 10), Other |
Other |
33 |
0.36 |
Functional ≤ 10μM |
Z80414-1-O |
Raji (B-lymphoblastic Cells) (cluster #1 Of 3), Other |
Other |
14 |
0.38 |
Functional ≤ 10μM
|
Z80427-1-O |
RKO (Colon Carcinoma) (cluster #1 Of 1), Other |
Other |
20 |
0.37 |
Functional ≤ 10μM
|
Z80466-1-O |
SF268 (cluster #1 Of 4), Other |
Other |
50 |
0.35 |
Functional ≤ 10μM |
Z80475-1-O |
SK-BR-3 (Breast Adenocarcinoma) (cluster #1 Of 3), Other |
Other |
5 |
0.40 |
Functional ≤ 10μM
|
Z80493-2-O |
SK-OV-3 (Ovarian Carcinoma Cells) (cluster #2 Of 6), Other |
Other |
71 |
0.35 |
Functional ≤ 10μM
|
Z80526-1-O |
SW480 (Colon Adenocarcinoma Cells) (cluster #1 Of 6), Other |
Other |
30 |
0.36 |
Functional ≤ 10μM |
Z80566-1-O |
U-937 (Histiocytic Lymphoma Cells) (cluster #1 Of 2), Other |
Other |
5 |
0.40 |
Functional ≤ 10μM
|
Z80583-1-O |
Vero (Kidney Cells) (cluster #1 Of 7), Other |
Other |
390 |
0.31 |
Functional ≤ 10μM
|
Z80608-1-O |
ZR-75-1 (Breast Carcinoma Cells) (cluster #1 Of 4), Other |
Other |
6 |
0.40 |
Functional ≤ 10μM
|
Z80682-1-O |
A549 (Lung Carcinoma Cells) (cluster #1 Of 11), Other |
Other |
45 |
0.35 |
Functional ≤ 10μM
|
Z80711-1-O |
NCI/ADR-RES (Breast Carcinoma Cells) (cluster #1 Of 2), Other |
Other |
1113 |
0.29 |
Functional ≤ 10μM |
Z80712-2-O |
T47D (Breast Carcinoma Cells) (cluster #2 Of 7), Other |
Other |
9 |
0.39 |
Functional ≤ 10μM
|
Z80720-1-O |
Burkitts Lymphoma Cells (cluster #1 Of 1), Other |
Other |
50 |
0.35 |
Functional ≤ 10μM
|
Z80819-1-O |
J774.2 (cluster #1 Of 1), Other |
Other |
52 |
0.35 |
Functional ≤ 10μM |
Z80852-1-O |
A-431 (Epidermoid Carcinoma Cells) (cluster #1 Of 3), Other |
Other |
3 |
0.41 |
Functional ≤ 10μM
|
Z80874-1-O |
CEM (T-cell Leukemia) (cluster #1 Of 7), Other |
Other |
8 |
0.39 |
Functional ≤ 10μM |
Z80928-3-O |
HCT-116 (Colon Carcinoma Cells) (cluster #3 Of 9), Other |
Other |
40 |
0.36 |
Functional ≤ 10μM
|
Z81020-3-O |
HepG2 (Hepatoblastoma Cells) (cluster #3 Of 8), Other |
Other |
50 |
0.35 |
Functional ≤ 10μM |
Z81024-1-O |
NCI-H460 (Non-small Cell Lung Carcinoma) (cluster #1 Of 8), Other |
Other |
70 |
0.35 |
Functional ≤ 10μM |
Z81054-2-O |
SF-268 (Glioblastoma Cells) (cluster #2 Of 3), Other |
Other |
50 |
0.35 |
Functional ≤ 10μM
|
Z81072-1-O |
Jurkat (Acute Leukemic T-cells) (cluster #1 Of 10), Other |
Other |
17 |
0.38 |
Functional ≤ 10μM |
Z81115-1-O |
KB (Squamous Cell Carcinoma) (cluster #1 Of 6), Other |
Other |
6 |
0.40 |
Functional ≤ 10μM
|
Z81170-1-O |
LNCaP (Prostate Carcinoma) (cluster #1 Of 5), Other |
Other |
20 |
0.37 |
Functional ≤ 10μM |
Z81244-1-O |
J774 (Macrophage Cells) (cluster #1 Of 1), Other |
Other |
93 |
0.34 |
Functional ≤ 10μM |
Z81245-1-O |
MDA-MB-435 (Breast Carcinoma Cells) (cluster #1 Of 6), Other |
Other |
7 |
0.39 |
Functional ≤ 10μM
|
Z81247-1-O |
HeLa (Cervical Adenocarcinoma Cells) (cluster #1 Of 9), Other |
Other |
39 |
0.36 |
Functional ≤ 10μM
|
Z81252-3-O |
MDA-MB-231 (Breast Adenocarcinoma Cells) (cluster #3 Of 11), Other |
Other |
70 |
0.35 |
Functional ≤ 10μM
|
Z81281-1-O |
NCI-H23 (Non-small Cell Lung Carcinoma Cells) (cluster #1 Of 5), Other |
Other |
13 |
0.38 |
Functional ≤ 10μM |
Z81283-1-O |
NCI-H522 (Non-small Cell Lung Carcinoma Cells) (cluster #1 Of 2), Other |
Other |
14 |
0.38 |
Functional ≤ 10μM |
Z81331-1-O |
SW-620 (Colon Adenocarcinoma Cells) (cluster #1 Of 6), Other |
Other |
14 |
0.38 |
Functional ≤ 10μM |
Z81335-2-O |
HCT-15 (Colon Adenocarcinoma Cells) (cluster #2 Of 5), Other |
Other |
140 |
0.33 |
Functional ≤ 10μM
|
Z80583-1-O |
Vero (Kidney Cells) (cluster #1 Of 3), Other |
Other |
530 |
0.30 |
ADME/T ≤ 10μM
|
Z80608-1-O |
ZR-75-1 (Breast Carcinoma Cells) (cluster #1 Of 1), Other |
Other |
522 |
0.30 |
ADME/T ≤ 10μM
|
Z80897-1-O |
H9 (T-lymphoid Cells) (cluster #1 Of 2), Other |
Other |
10 |
0.39 |
ADME/T ≤ 10μM |
Z80928-1-O |
HCT-116 (Colon Carcinoma Cells) (cluster #1 Of 2), Other |
Other |
3 |
0.41 |
ADME/T ≤ 10μM
|
Z81244-1-O |
J774 (Macrophage Cells) (cluster #1 Of 3), Other |
Other |
210 |
0.32 |
ADME/T ≤ 10μM
|
Z81247-1-O |
HeLa (Cervical Adenocarcinoma Cells) (cluster #1 Of 3), Other |
Other |
2 |
0.42 |
ADME/T ≤ 10μM
|
Physical Representations
Type
pH range
|
xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
1.10 |
7.99 |
-20.74 |
1 |
7 |
0 |
83 |
399.443 |
5 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
Physical Representations
Type
pH range
|
xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
2.97 |
5.21 |
-5.18 |
0 |
2 |
0 |
26 |
225.506 |
2 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
And 2 More
Physical Representations
Type
pH range
|
xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
3.97 |
-0.54 |
-9.66 |
2 |
5 |
0 |
75 |
332.407 |
5 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
ABL1-1-E |
Tyrosine-protein Kinase ABL (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
133 |
0.24 |
Binding ≤ 10μM
|
Z81331-1-O |
SW-620 (Colon Adenocarcinoma Cells) (cluster #1 Of 6), Other |
Other |
1 |
0.32 |
Functional ≤ 10μM
|
Physical Representations
Type
pH range
|
xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
4.88 |
15.54 |
-24.81 |
2 |
9 |
0 |
103 |
547.541 |
6 |
↓
|
Lo
Low (pH 4.5-6)
|
4.88 |
15.97 |
-51.06 |
3 |
9 |
1 |
105 |
548.549 |
6 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
CCNA1-1-E |
Cyclin A1 (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
10 |
0.36 |
Binding ≤ 10μM
|
CCNA2-1-E |
Cyclin A2 (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
10 |
0.36 |
Binding ≤ 10μM
|
CDK1-1-E |
Cyclin-dependent Kinase 1 (cluster #1 Of 4), Eukaryotic |
Eukaryotes |
100 |
0.32 |
Binding ≤ 10μM
|
CDK2-1-E |
Cyclin-dependent Kinase 2 (cluster #1 Of 5), Eukaryotic |
Eukaryotes |
10 |
0.36 |
Binding ≤ 10μM
|
NTRK1-1-E |
Nerve Growth Factor Receptor Trk-A (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
9 |
0.36 |
Binding ≤ 10μM
|
Z50418-2-O |
Trypanosoma Brucei (cluster #2 Of 6), Other |
Other |
119 |
0.31 |
Functional ≤ 10μM
|
Z80166-1-O |
HT-29 (Colon Adenocarcinoma Cells) (cluster #1 Of 12), Other |
Other |
5100 |
0.24 |
Functional ≤ 10μM
|
Z80244-2-O |
MDA-MB-468 (Breast Adenocarcinoma) (cluster #2 Of 7), Other |
Other |
6800 |
0.23 |
Functional ≤ 10μM
|
Z80427-1-O |
RKO (Colon Carcinoma) (cluster #1 Of 1), Other |
Other |
1700 |
0.26 |
Functional ≤ 10μM
|
Z81331-1-O |
SW-620 (Colon Adenocarcinoma Cells) (cluster #1 Of 6), Other |
Other |
10000 |
0.23 |
Functional ≤ 10μM
|
Physical Representations
Type
pH range
|
xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
3.26 |
5.59 |
-18.74 |
3 |
8 |
0 |
117 |
449.517 |
5 |
↓
|
Hi
High (pH 8-9.5)
|
3.26 |
5.12 |
-53.22 |
2 |
8 |
-1 |
119 |
448.509 |
5 |
↓
|
Hi
High (pH 8-9.5)
|
3.26 |
5.03 |
-53.98 |
2 |
8 |
-1 |
119 |
448.509 |
5 |
↓
|
|
|
Analogs
-
3872981
-
Draw
Identity
99%
90%
80%
70%
Vendors
And 8 More
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
B1WBY8-1-E |
Histone Deacetylase 2 (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
78 |
0.45 |
Binding ≤ 10μM
|
HDA10-1-E |
Histone Deacetylase 10 (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
46 |
0.47 |
Binding ≤ 10μM
|
HDA11-3-E |
Histone Deacetylase 11 (cluster #3 Of 3), Eukaryotic |
Eukaryotes |
46 |
0.47 |
Binding ≤ 10μM
|
HDAC1-1-E |
Histone Deacetylase 1 (cluster #1 Of 4), Eukaryotic |
Eukaryotes |
78 |
0.45 |
Binding ≤ 10μM
|
HDAC2-1-E |
Histone Deacetylase 2 (cluster #1 Of 4), Eukaryotic |
Eukaryotes |
46 |
0.47 |
Binding ≤ 10μM
|
HDAC3-1-E |
Histone Deacetylase 3 (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
78 |
0.45 |
Binding ≤ 10μM
|
HDAC4-1-E |
Histone Deacetylase 4 (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
78 |
0.45 |
Binding ≤ 10μM
|
HDAC5-1-E |
Histone Deacetylase 5 (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
46 |
0.47 |
Binding ≤ 10μM
|
HDAC6-1-E |
Histone Deacetylase 6 (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
750 |
0.39 |
Binding ≤ 10μM
|
HDAC7-3-E |
Histone Deacetylase 7 (cluster #3 Of 3), Eukaryotic |
Eukaryotes |
78 |
0.45 |
Binding ≤ 10μM
|
HDAC8-1-E |
Histone Deacetylase 8 (cluster #1 Of 4), Eukaryotic |
Eukaryotes |
46 |
0.47 |
Binding ≤ 10μM
|
HDAC9-3-E |
Histone Deacetylase 9 (cluster #3 Of 3), Eukaryotic |
Eukaryotes |
46 |
0.47 |
Binding ≤ 10μM
|
Q5RJZ2-1-E |
Histone Deacetylase 5 (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
78 |
0.45 |
Binding ≤ 10μM
|
Q94F81-1-E |
Histone Deacetylase HD2 (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
100 |
0.45 |
Binding ≤ 10μM
|
Q99P97-1-E |
Histone Deacetylase 6 (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
78 |
0.45 |
Binding ≤ 10μM
|
HDA10-1-E |
Histone Deacetylase 10 (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
1620 |
0.37 |
Functional ≤ 10μM
|
HDA11-1-E |
Histone Deacetylase 11 (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
1620 |
0.37 |
Functional ≤ 10μM
|
HDAC1-1-E |
Histone Deacetylase 1 (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
1620 |
0.37 |
Functional ≤ 10μM
|
HDAC2-1-E |
Histone Deacetylase 2 (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
1620 |
0.37 |
Functional ≤ 10μM
|
HDAC3-1-E |
Histone Deacetylase 3 (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
1620 |
0.37 |
Functional ≤ 10μM
|
HDAC4-1-E |
Histone Deacetylase 4 (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
1620 |
0.37 |
Functional ≤ 10μM
|
HDAC5-1-E |
Histone Deacetylase 5 (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
1620 |
0.37 |
Functional ≤ 10μM
|
HDAC6-1-E |
Histone Deacetylase 6 (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
1620 |
0.37 |
Functional ≤ 10μM
|
HDAC7-1-E |
Histone Deacetylase 7 (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
1620 |
0.37 |
Functional ≤ 10μM
|
HDAC8-1-E |
Histone Deacetylase 8 (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
1620 |
0.37 |
Functional ≤ 10μM
|
HDAC9-1-E |
Histone Deacetylase 9 (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
1620 |
0.37 |
Functional ≤ 10μM
|
Z80532-3-O |
T-24 (Bladder Carcinoma Cells) (cluster #3 Of 6), Other |
Other |
3800 |
0.34 |
Functional ≤ 10μM
|
Z80682-2-O |
A549 (Lung Carcinoma Cells) (cluster #2 Of 11), Other |
Other |
800 |
0.39 |
Functional ≤ 10μM
|
Z80852-1-O |
A-431 (Epidermoid Carcinoma Cells) (cluster #1 Of 3), Other |
Other |
2300 |
0.36 |
Functional ≤ 10μM
|
Z80877-1-O |
NCI-H1299 (Non-small Cell Lung Carcinoma) (cluster #1 Of 2), Other |
Other |
3900 |
0.34 |
Functional ≤ 10μM
|
Z80928-3-O |
HCT-116 (Colon Carcinoma Cells) (cluster #3 Of 9), Other |
Other |
210 |
0.42 |
Functional ≤ 10μM
|
Z81186-1-O |
LS174T (Colon Adencocarcinoma Cells) (cluster #1 Of 2), Other |
Other |
1500 |
0.37 |
Functional ≤ 10μM
|
Z81331-1-O |
SW-620 (Colon Adenocarcinoma Cells) (cluster #1 Of 6), Other |
Other |
700 |
0.39 |
Functional ≤ 10μM
|
Physical Representations
Type
pH range
|
xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
2.08 |
4.23 |
-22.59 |
3 |
6 |
0 |
82 |
307.394 |
9 |
↓
|
Ref
Reference (pH 7)
|
2.26 |
2.24 |
-13.63 |
3 |
6 |
0 |
85 |
307.394 |
9 |
↓
|
|
|
|
|
|
|
|
|
Analogs
-
3861615
-
-
3861616
-
Draw
Identity
99%
90%
80%
70%
Vendors
And 32 More
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
Z81331-2-O |
SW-620 (Colon Adenocarcinoma Cells) (cluster #2 Of 6), Other |
Other |
7000 |
0.28 |
Functional ≤ 10μM
|
Physical Representations
Type
pH range
|
xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
2.10 |
6.23 |
-9.35 |
0 |
6 |
0 |
55 |
372.502 |
0 |
↓
|
|
|
Analogs
-
3918087
-
-
3938704
-
-
3995925
-
-
3995927
-
-
3995929
-
Draw
Identity
99%
90%
80%
70%
Vendors
And 2 More
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
MMP2-2-E |
72 KDa Type IV Collagenase (cluster #2 Of 3), Eukaryotic |
Eukaryotes |
1900 |
0.21 |
Binding ≤ 10μM
|
Z50460-3-O |
Leishmania Major (cluster #3 Of 4), Other |
Other |
380 |
0.24 |
Functional ≤ 10μM
|
Z80014-1-O |
A204 (Rhabdomyosarcoma Cells) (cluster #1 Of 1), Other |
Other |
3000 |
0.20 |
Functional ≤ 10μM |
Z80021-3-O |
A498 (Renal Carcinoma Cells) (cluster #3 Of 5), Other |
Other |
3000 |
0.20 |
Functional ≤ 10μM |
Z80025-1-O |
ACHN (Renal Adenocarcinoma Cells) (cluster #1 Of 3), Other |
Other |
63 |
0.27 |
Functional ≤ 10μM
|
Z80035-1-O |
B16 (Melanoma Cells) (cluster #1 Of 7), Other |
Other |
9 |
0.30 |
Functional ≤ 10μM |
Z80060-1-O |
CAPAN-1 (Pancreatic Adenocarcinoma Cells) (cluster #1 Of 1), Other |
Other |
390 |
0.24 |
Functional ≤ 10μM |
Z80088-1-O |
CHO (Ovarian Cells) (cluster #1 Of 4), Other |
Other |
390 |
0.24 |
Functional ≤ 10μM |
Z80134-1-O |
EVSA-T (cluster #1 Of 1), Other |
Other |
2000 |
0.21 |
Functional ≤ 10μM |
Z80156-2-O |
HL-60 (Promyeloblast Leukemia Cells) (cluster #2 Of 12), Other |
Other |
5 |
0.31 |
Functional ≤ 10μM
|
Z80166-1-O |
HT-29 (Colon Adenocarcinoma Cells) (cluster #1 Of 12), Other |
Other |
400 |
0.24 |
Functional ≤ 10μM
|
Z80186-1-O |
K562 (Erythroleukemia Cells) (cluster #1 Of 11), Other |
Other |
15 |
0.29 |
Functional ≤ 10μM
|
Z80188-1-O |
KB 3-1 (Cervical Epithelial Carcinoma Cells) (cluster #1 Of 2), Other |
Other |
7 |
0.30 |
Functional ≤ 10μM
|
Z80193-2-O |
L1210 (Lymphocytic Leukemia Cells) (cluster #2 Of 12), Other |
Other |
40 |
0.27 |
Functional ≤ 10μM
|
Z80224-1-O |
MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other |
Other |
60 |
0.27 |
Functional ≤ 10μM
|
Z80227-1-O |
MCF7-ADR (Breast Carcinoma Cells) (cluster #1 Of 2), Other |
Other |
2000 |
0.21 |
Functional ≤ 10μM
|
Z80240-1-O |
MDA-MB-361 (cluster #1 Of 1), Other |
Other |
36 |
0.27 |
Functional ≤ 10μM
|
Z80254-1-O |
MES-SA (Uterine Sarcoma Cells) (cluster #1 Of 2), Other |
Other |
70 |
0.26 |
Functional ≤ 10μM
|
Z80255-2-O |
MES-SA/DxS (Uterine Sarcoma Cells) (cluster #2 Of 2), Other |
Other |
2000 |
0.21 |
Functional ≤ 10μM
|
Z80285-2-O |
MOLT-4 (Acute T-lymphoblastic Leukemia Cells) (cluster #2 Of 4), Other |
Other |
1 |
0.33 |
Functional ≤ 10μM |
Z80335-2-O |
NHDF (cluster #2 Of 2), Other |
Other |
404 |
0.24 |
Functional ≤ 10μM |
Z80342-1-O |
NSCLC (Non-small Cell Lung Carcinoma Cells) (cluster #1 Of 1), Other |
Other |
4 |
0.31 |
Functional ≤ 10μM |
Z80354-4-O |
OVCAR-3 (Ovarian Adenocarcinoma Cells) (cluster #4 Of 4), Other |
Other |
390 |
0.24 |
Functional ≤ 10μM |
Z80362-1-O |
P388 (Lymphoma Cells) (cluster #1 Of 8), Other |
Other |
3 |
0.31 |
Functional ≤ 10μM
|
Z80364-1-O |
P388/ADR (Lymphoma Cells) (cluster #1 Of 1), Other |
Other |
40 |
0.27 |
Functional ≤ 10μM
|
Z80390-1-O |
PC-3 (Prostate Carcinoma Cells) (cluster #1 Of 10), Other |
Other |
440 |
0.23 |
Functional ≤ 10μM
|
Z80466-1-O |
SF268 (cluster #1 Of 4), Other |
Other |
600 |
0.23 |
Functional ≤ 10μM |
Z80485-1-O |
SK-MEL-28 (Melanoma Cells) (cluster #1 Of 6), Other |
Other |
1600 |
0.21 |
Functional ≤ 10μM |
Z80532-1-O |
T-24 (Bladder Carcinoma Cells) (cluster #1 Of 6), Other |
Other |
2000 |
0.21 |
Functional ≤ 10μM |
Z80571-1-O |
UCLA P-3 (cluster #1 Of 1), Other |
Other |
730 |
0.23 |
Functional ≤ 10μM |
Z80585-1-O |
WALKER (cluster #1 Of 1), Other |
Other |
47 |
0.27 |
Functional ≤ 10μM |
Z80606-1-O |
YOSHIDA (Sarcoma Cells) (cluster #1 Of 1), Other |
Other |
7 |
0.30 |
Functional ≤ 10μM |
Z80896-1-O |
NCI-H69 (Small Cell Lung Carcinoma Cells) (cluster #1 Of 1), Other |
Other |
100 |
0.26 |
Functional ≤ 10μM
|
Z80957-1-O |
HMEC (Microvascular Endothelial Cells) (cluster #1 Of 2), Other |
Other |
98 |
0.26 |
Functional ≤ 10μM |
Z81017-1-O |
WiDr (Colon Adenocarcinoma Cells) (cluster #1 Of 5), Other |
Other |
7000 |
0.19 |
Functional ≤ 10μM |
Z81020-3-O |
HepG2 (Hepatoblastoma Cells) (cluster #3 Of 8), Other |
Other |
700 |
0.23 |
Functional ≤ 10μM
|
Z81024-1-O |
NCI-H460 (Non-small Cell Lung Carcinoma) (cluster #1 Of 8), Other |
Other |
380 |
0.24 |
Functional ≤ 10μM |
Z81072-1-O |
Jurkat (Acute Leukemic T-cells) (cluster #1 Of 10), Other |
Other |
83 |
0.26 |
Functional ≤ 10μM
|
Z81115-2-O |
KB (Squamous Cell Carcinoma) (cluster #2 Of 6), Other |
Other |
640 |
0.23 |
Functional ≤ 10μM
|
Z81133-1-O |
L1210 (1565) (cluster #1 Of 1), Other |
Other |
16 |
0.29 |
Functional ≤ 10μM |
Z81159-1-O |
Lewis Cell Line (cluster #1 Of 1), Other |
Other |
61 |
0.27 |
Functional ≤ 10μM |
Z81227-1-O |
M-19 Cell Line (cluster #1 Of 1), Other |
Other |
2000 |
0.21 |
Functional ≤ 10μM |
Z81245-1-O |
MDA-MB-435 (Breast Carcinoma Cells) (cluster #1 Of 6), Other |
Other |
977 |
0.22 |
Functional ≤ 10μM
|
Z81247-1-O |
HeLa (Cervical Adenocarcinoma Cells) (cluster #1 Of 9), Other |
Other |
2960 |
0.20 |
Functional ≤ 10μM
|
Z81252-3-O |
MDA-MB-231 (Breast Adenocarcinoma Cells) (cluster #3 Of 11), Other |
Other |
250 |
0.24 |
Functional ≤ 10μM
|
Z81331-1-O |
SW-620 (Colon Adenocarcinoma Cells) (cluster #1 Of 6), Other |
Other |
8600 |
0.19 |
Functional ≤ 10μM
|
Z80291-1-O |
MRC5 (Embryonic Lung Fibroblast Cells) (cluster #1 Of 3), Other |
Other |
880 |
0.22 |
ADME/T ≤ 10μM |
Z80583-1-O |
Vero (Kidney Cells) (cluster #1 Of 3), Other |
Other |
2500 |
0.21 |
ADME/T ≤ 10μM
|
Physical Representations
Type
pH range
|
xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
0.90 |
1.34 |
-54.26 |
7 |
11 |
1 |
187 |
528.534 |
4 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
Z80285-3-O |
MOLT-4 (Acute T-lymphoblastic Leukemia Cells) (cluster #3 Of 4), Other |
Other |
420 |
0.33 |
Functional ≤ 10μM |
Z80463-1-O |
SCOV-3 (cluster #1 Of 1), Other |
Other |
2150 |
0.29 |
Functional ≤ 10μM |
Z80586-1-O |
WEHI (Macrophages) (cluster #1 Of 1), Other |
Other |
300 |
0.34 |
Functional ≤ 10μM |
Z80972-1-O |
HOP-92 (Non-small Cell Lung Carcinoma Cells) (cluster #1 Of 1), Other |
Other |
360 |
0.33 |
Functional ≤ 10μM |
Z81034-1-O |
A2780 (Ovarian Carcinoma Cells) (cluster #1 Of 10), Other |
Other |
760 |
0.32 |
Functional ≤ 10μM |
Z81240-1-O |
MAC15A (Colon Adenocarcinoma Cells) (cluster #1 Of 1), Other |
Other |
500 |
0.33 |
Functional ≤ 10μM |
Z81331-1-O |
SW-620 (Colon Adenocarcinoma Cells) (cluster #1 Of 6), Other |
Other |
1440 |
0.30 |
Functional ≤ 10μM |
Physical Representations
Type
pH range
|
xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
2.99 |
9.49 |
-51.2 |
2 |
6 |
1 |
68 |
381.481 |
5 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
Z80224-1-O |
MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other |
Other |
7080 |
0.25 |
Functional ≤ 10μM |
Z80285-3-O |
MOLT-4 (Acute T-lymphoblastic Leukemia Cells) (cluster #3 Of 4), Other |
Other |
3300 |
0.26 |
Functional ≤ 10μM |
Z81034-1-O |
A2780 (Ovarian Carcinoma Cells) (cluster #1 Of 10), Other |
Other |
7600 |
0.25 |
Functional ≤ 10μM |
Z81331-1-O |
SW-620 (Colon Adenocarcinoma Cells) (cluster #1 Of 6), Other |
Other |
4850 |
0.26 |
Functional ≤ 10μM |
Physical Representations
Type
pH range
|
xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
2.56 |
5.88 |
-21.38 |
1 |
7 |
0 |
76 |
408.483 |
4 |
↓
|
|
|
Analogs
-
9300392
-
Draw
Identity
99%
90%
80%
70%
Vendors
And 8 More
Physical Representations
Type
pH range
|
xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
4.09 |
7.64 |
-11.7 |
1 |
4 |
0 |
55 |
312.394 |
2 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
And 1 More
Physical Representations
Type
pH range
|
xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
3.57 |
7.05 |
-10.93 |
1 |
4 |
0 |
55 |
298.367 |
2 |
↓
|
|
|
Analogs
-
18157427
-
-
28119354
-
Draw
Identity
99%
90%
80%
70%
Vendors
And 5 More
Physical Representations
Type
pH range
|
xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
4.47 |
-1.53 |
-10.36 |
1 |
4 |
0 |
54 |
326.421 |
3 |
↓
|
|
|
Analogs
-
32191882
-
-
37012480
-
Draw
Identity
99%
90%
80%
70%
Vendors
And 6 More
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
Z80475-2-O |
SK-BR-3 (Breast Adenocarcinoma) (cluster #2 Of 3), Other |
Other |
700 |
0.51 |
Functional ≤ 10μM |
Z80526-2-O |
SW480 (Colon Adenocarcinoma Cells) (cluster #2 Of 6), Other |
Other |
900 |
0.50 |
Functional ≤ 10μM |
Z80928-3-O |
HCT-116 (Colon Carcinoma Cells) (cluster #3 Of 9), Other |
Other |
1200 |
0.49 |
Functional ≤ 10μM |
Z81252-3-O |
MDA-MB-231 (Breast Adenocarcinoma Cells) (cluster #3 Of 11), Other |
Other |
800 |
0.50 |
Functional ≤ 10μM |
Z81331-1-O |
SW-620 (Colon Adenocarcinoma Cells) (cluster #1 Of 6), Other |
Other |
800 |
0.50 |
Functional ≤ 10μM |
Physical Representations
Type
pH range
|
xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
3.40 |
0.47 |
-9.84 |
1 |
2 |
0 |
29 |
245.709 |
3 |
↓
|
|
|
Analogs
-
4113181
-
Draw
Identity
99%
90%
80%
70%
Popular Name:
2-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydro-3H-benzothiopheno[2,3-d]pyrimidin-4-one
2-(3,4,5-trimethoxyphenyl)-5,6,7…
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Vendors
And 6 More
Physical Representations
Type
pH range
|
xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
3.67 |
-0.77 |
-11.62 |
1 |
6 |
0 |
73 |
372.446 |
4 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
And 6 More
Physical Representations
Type
pH range
|
xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
4.47 |
9.38 |
-9.67 |
1 |
3 |
0 |
46 |
328.462 |
2 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
Physical Representations
Type
pH range
|
xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
5.05 |
0.51 |
-49.23 |
3 |
9 |
1 |
113 |
558.062 |
11 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
DYR-1-E |
Dihydrofolate Reductase (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
52 |
0.24 |
Binding ≤ 10μM
|
Z80025-1-O |
ACHN (Renal Adenocarcinoma Cells) (cluster #1 Of 3), Other |
Other |
2 |
0.29 |
Functional ≤ 10μM
|
Z80064-1-O |
CCRF-CEM (T-cell Leukemia) (cluster #1 Of 9), Other |
Other |
650 |
0.21 |
Functional ≤ 10μM
|
Z80125-1-O |
DU-145 (Prostate Carcinoma) (cluster #1 Of 9), Other |
Other |
10 |
0.27 |
Functional ≤ 10μM
|
Z80156-2-O |
HL-60 (Promyeloblast Leukemia Cells) (cluster #2 Of 12), Other |
Other |
0 |
0.00 |
Functional ≤ 10μM
|
Z80166-1-O |
HT-29 (Colon Adenocarcinoma Cells) (cluster #1 Of 12), Other |
Other |
1 |
0.30 |
Functional ≤ 10μM
|
Z80186-1-O |
K562 (Erythroleukemia Cells) (cluster #1 Of 11), Other |
Other |
0 |
0.00 |
Functional ≤ 10μM
|
Z80192-1-O |
KM12 (Colon Adenocarcinoma Cells) (cluster #1 Of 4), Other |
Other |
3 |
0.28 |
Functional ≤ 10μM
|
Z80193-2-O |
L1210 (Lymphocytic Leukemia Cells) (cluster #2 Of 12), Other |
Other |
1 |
0.30 |
Functional ≤ 10μM
|
Z80224-1-O |
MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other |
Other |
4 |
0.28 |
Functional ≤ 10μM
|
Z80227-1-O |
MCF7-ADR (Breast Carcinoma Cells) (cluster #1 Of 2), Other |
Other |
3 |
0.28 |
Functional ≤ 10μM
|
Z80285-2-O |
MOLT-4 (Acute T-lymphoblastic Leukemia Cells) (cluster #2 Of 4), Other |
Other |
5 |
0.28 |
Functional ≤ 10μM
|
Z80354-1-O |
OVCAR-3 (Ovarian Adenocarcinoma Cells) (cluster #1 Of 4), Other |
Other |
46 |
0.24 |
Functional ≤ 10μM
|
Z80356-1-O |
OVCAR-5 (Ovarian Adenocarcinoma Cells) (cluster #1 Of 2), Other |
Other |
3 |
0.28 |
Functional ≤ 10μM
|
Z80357-1-O |
OVCAR-8 (Ovarian Adenocarcinoma Cells) (cluster #1 Of 1), Other |
Other |
2 |
0.29 |
Functional ≤ 10μM
|
Z80438-1-O |
RXF 393 (Renal Carcinoma Cells) (cluster #1 Of 1), Other |
Other |
9 |
0.27 |
Functional ≤ 10μM
|
Z80457-1-O |
SCC-25 (cluster #1 Of 1), Other |
Other |
1 |
0.30 |
Functional ≤ 10μM
|
Z80459-1-O |
SCC-7 (cluster #1 Of 1), Other |
Other |
1 |
0.30 |
Functional ≤ 10μM
|
Z80468-1-O |
SF-295 (Glioblastoma Cells) (cluster #1 Of 2), Other |
Other |
1 |
0.30 |
Functional ≤ 10μM
|
Z80485-1-O |
SK-MEL-28 (Melanoma Cells) (cluster #1 Of 6), Other |
Other |
5 |
0.28 |
Functional ≤ 10μM
|
Z80488-2-O |
SK-MEL-5 (Melanoma Cells) (cluster #2 Of 3), Other |
Other |
6 |
0.27 |
Functional ≤ 10μM
|
Z80551-1-O |
TK-10 (Renal Carcinoma Cells) (cluster #1 Of 1), Other |
Other |
10 |
0.27 |
Functional ≤ 10μM
|
Z80560-1-O |
U-251 (Glioma Cells) (cluster #1 Of 3), Other |
Other |
5 |
0.28 |
Functional ≤ 10μM
|
Z80568-1-O |
UACC-257 (Melanoma Cells) (cluster #1 Of 1), Other |
Other |
25 |
0.25 |
Functional ≤ 10μM
|
Z80570-3-O |
UACC-62 (Melanoma Cells) (cluster #3 Of 3), Other |
Other |
2 |
0.29 |
Functional ≤ 10μM
|
Z80575-1-O |
UO-31 (Renal Carcinoma Cells) (cluster #1 Of 3), Other |
Other |
6 |
0.27 |
Functional ≤ 10μM
|
Z80640-1-O |
786-0 (Renal Carcinoma Cells) (cluster #1 Of 1), Other |
Other |
1 |
0.30 |
Functional ≤ 10μM
|
Z80682-1-O |
A549 (Lung Carcinoma Cells) (cluster #1 Of 11), Other |
Other |
1 |
0.30 |
Functional ≤ 10μM
|
Z80711-1-O |
NCI/ADR-RES (Breast Carcinoma Cells) (cluster #1 Of 2), Other |
Other |
3 |
0.28 |
Functional ≤ 10μM
|
Z80834-1-O |
EKVX (Non-small Cell Lung Carcinoma Cells) (cluster #1 Of 1), Other |
Other |
23 |
0.25 |
Functional ≤ 10μM
|
Z80874-1-O |
CEM (T-cell Leukemia) (cluster #1 Of 7), Other |
Other |
440 |
0.21 |
Functional ≤ 10μM
|
Z80920-1-O |
HCC 2998 (Colon Adenocarcinoma Cells) (cluster #1 Of 2), Other |
Other |
1 |
0.30 |
Functional ≤ 10μM
|
Z80928-3-O |
HCT-116 (Colon Carcinoma Cells) (cluster #3 Of 9), Other |
Other |
0 |
0.00 |
Functional ≤ 10μM
|
Z80972-1-O |
HOP-92 (Non-small Cell Lung Carcinoma Cells) (cluster #1 Of 1), Other |
Other |
8 |
0.27 |
Functional ≤ 10μM
|
Z81024-1-O |
NCI-H460 (Non-small Cell Lung Carcinoma) (cluster #1 Of 8), Other |
Other |
1 |
0.30 |
Functional ≤ 10μM
|
Z81054-1-O |
SF-268 (Glioblastoma Cells) (cluster #1 Of 3), Other |
Other |
3 |
0.28 |
Functional ≤ 10μM
|
Z81115-2-O |
KB (Squamous Cell Carcinoma) (cluster #2 Of 6), Other |
Other |
5 |
0.28 |
Functional ≤ 10μM |
Z81184-1-O |
LOX IMVI (Melanoma Cells) (cluster #1 Of 5), Other |
Other |
0 |
0.00 |
Functional ≤ 10μM
|
Z81245-1-O |
MDA-MB-435 (Breast Carcinoma Cells) (cluster #1 Of 6), Other |
Other |
3 |
0.28 |
Functional ≤ 10μM
|
Z81248-1-O |
Malme-3M (Melanoma Cells) (cluster #1 Of 3), Other |
Other |
2 |
0.29 |
Functional ≤ 10μM
|
Z81281-1-O |
NCI-H23 (Non-small Cell Lung Carcinoma Cells) (cluster #1 Of 5), Other |
Other |
4 |
0.28 |
Functional ≤ 10μM
|
Z81283-1-O |
NCI-H522 (Non-small Cell Lung Carcinoma Cells) (cluster #1 Of 2), Other |
Other |
7 |
0.27 |
Functional ≤ 10μM
|
Z81322-1-O |
SF-539 (Glioblastoma Cells) (cluster #1 Of 2), Other |
Other |
4 |
0.28 |
Functional ≤ 10μM
|
Z81325-1-O |
SR (Leukemia Cells) (cluster #1 Of 2), Other |
Other |
0 |
0.00 |
Functional ≤ 10μM
|
Z81331-1-O |
SW-620 (Colon Adenocarcinoma Cells) (cluster #1 Of 6), Other |
Other |
2 |
0.29 |
Functional ≤ 10μM
|
Z81335-1-O |
HCT-15 (Colon Adenocarcinoma Cells) (cluster #1 Of 5), Other |
Other |
1 |
0.30 |
Functional ≤ 10μM
|
Physical Representations
Type
pH range
|
xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
-1.11 |
-10.62 |
-142.86 |
7 |
15 |
-2 |
254 |
571.554 |
12 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
And 75 More
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
TYSY-3-E |
Thymidylate Synthase (cluster #3 Of 3), Eukaryotic |
Eukaryotes |
7000 |
0.80 |
Binding ≤ 10μM
|
Z103205-4-O |
A431 (cluster #4 Of 4), Other |
Other |
18 |
1.20 |
Functional ≤ 10μM
|
Z103419-1-O |
UACC-812 (cluster #1 Of 2), Other |
Other |
3100 |
0.86 |
Functional ≤ 10μM
|
Z50425-14-O |
Plasmodium Falciparum (cluster #14 Of 22), Other |
Other |
7943 |
0.79 |
Functional ≤ 10μM
|
Z80035-6-O |
B16 (Melanoma Cells) (cluster #6 Of 7), Other |
Other |
8730 |
0.79 |
Functional ≤ 10μM
|
Z80054-2-O |
Caco-2 (Colon Adenocarcinoma Cells) (cluster #2 Of 4), Other |
Other |
1500 |
0.91 |
Functional ≤ 10μM
|
Z80064-6-O |
CCRF-CEM (T-cell Leukemia) (cluster #6 Of 9), Other |
Other |
5000 |
0.82 |
Functional ≤ 10μM
|
Z80088-4-O |
CHO (Ovarian Cells) (cluster #4 Of 4), Other |
Other |
5000 |
0.82 |
Functional ≤ 10μM
|
Z80101-1-O |
COLO 320DM (Colon Adenocarcinoma Cells) (cluster #1 Of 2), Other |
Other |
1100 |
0.93 |
Functional ≤ 10μM |
Z80120-3-O |
DLD-1 (Colon Adenocarcinoma Cells) (cluster #3 Of 5), Other |
Other |
6000 |
0.81 |
Functional ≤ 10μM |
Z80125-6-O |
DU-145 (Prostate Carcinoma) (cluster #6 Of 9), Other |
Other |
4800 |
0.83 |
Functional ≤ 10μM
|
Z80136-3-O |
FM3A (Breast Carcinoma Cells) (cluster #3 Of 6), Other |
Other |
180 |
1.05 |
Functional ≤ 10μM
|
Z80156-6-O |
HL-60 (Promyeloblast Leukemia Cells) (cluster #6 Of 12), Other |
Other |
9500 |
0.78 |
Functional ≤ 10μM
|
Z80164-4-O |
HT-1080 (Fibrosarcoma Cells) (cluster #4 Of 6), Other |
Other |
9450 |
0.78 |
Functional ≤ 10μM
|
Z80166-8-O |
HT-29 (Colon Adenocarcinoma Cells) (cluster #8 Of 12), Other |
Other |
7300 |
0.80 |
Functional ≤ 10μM
|
Z80186-7-O |
K562 (Erythroleukemia Cells) (cluster #7 Of 11), Other |
Other |
2400 |
0.87 |
Functional ≤ 10μM
|
Z80192-2-O |
KM12 (Colon Adenocarcinoma Cells) (cluster #2 Of 4), Other |
Other |
8320 |
0.79 |
Functional ≤ 10μM
|
Z80193-8-O |
L1210 (Lymphocytic Leukemia Cells) (cluster #8 Of 12), Other |
Other |
970 |
0.94 |
Functional ≤ 10μM
|
Z80224-5-O |
MCF7 (Breast Carcinoma Cells) (cluster #5 Of 14), Other |
Other |
9600 |
0.78 |
Functional ≤ 10μM
|
Z80268-1-O |
MKN-28 (Gastric Epithelial Carcinoma Cells) (cluster #1 Of 2), Other |
Other |
2500 |
0.87 |
Functional ≤ 10μM |
Z80269-3-O |
MKN-45 (Gastric Adenocarcinoma Cells) (cluster #3 Of 3), Other |
Other |
3000 |
0.86 |
Functional ≤ 10μM |
Z80347-2-O |
NUGC-3 (Gastric Carcinoma Cells) (cluster #2 Of 2), Other |
Other |
4400 |
0.83 |
Functional ≤ 10μM |
Z80362-5-O |
P388 (Lymphoma Cells) (cluster #5 Of 8), Other |
Other |
609 |
0.97 |
Functional ≤ 10μM |
Z80390-6-O |
PC-3 (Prostate Carcinoma Cells) (cluster #6 Of 10), Other |
Other |
16 |
1.21 |
Functional ≤ 10μM
|
Z80485-4-O |
SK-MEL-28 (Melanoma Cells) (cluster #4 Of 6), Other |
Other |
4500 |
0.83 |
Functional ≤ 10μM
|
Z80490-4-O |
SK-MES-1 (cluster #4 Of 4), Other |
Other |
310 |
1.01 |
Functional ≤ 10μM
|
Z80525-2-O |
SW48 (cluster #2 Of 2), Other |
Other |
5700 |
0.82 |
Functional ≤ 10μM |
Z80526-3-O |
SW480 (Colon Adenocarcinoma Cells) (cluster #3 Of 6), Other |
Other |
8100 |
0.79 |
Functional ≤ 10μM
|
Z80532-5-O |
T-24 (Bladder Carcinoma Cells) (cluster #5 Of 6), Other |
Other |
4100 |
0.84 |
Functional ≤ 10μM
|
Z80583-6-O |
Vero (Kidney Cells) (cluster #6 Of 7), Other |
Other |
6810 |
0.80 |
Functional ≤ 10μM
|
Z80641-1-O |
791T Cell Line (cluster #1 Of 1), Other |
Other |
5500 |
0.82 |
Functional ≤ 10μM
|
Z80653-2-O |
9L (Glioma Cells) (cluster #2 Of 2), Other |
Other |
1000 |
0.93 |
Functional ≤ 10μM
|
Z80682-9-O |
A549 (Lung Carcinoma Cells) (cluster #9 Of 11), Other |
Other |
9200 |
0.78 |
Functional ≤ 10μM
|
Z80686-1-O |
AZ-521 Cell Line (cluster #1 Of 1), Other |
Other |
3900 |
0.84 |
Functional ≤ 10μM |
Z80712-5-O |
T47D (Breast Carcinoma Cells) (cluster #5 Of 7), Other |
Other |
600 |
0.97 |
Functional ≤ 10μM
|
Z80724-1-O |
C170 Cell Line (cluster #1 Of 1), Other |
Other |
2000 |
0.89 |
Functional ≤ 10μM
|
Z80742-2-O |
C6 (Glioma Cells) (cluster #2 Of 3), Other |
Other |
6100 |
0.81 |
Functional ≤ 10μM
|
Z80874-5-O |
CEM (T-cell Leukemia) (cluster #5 Of 7), Other |
Other |
9230 |
0.78 |
Functional ≤ 10μM
|
Z80928-7-O |
HCT-116 (Colon Carcinoma Cells) (cluster #7 Of 9), Other |
Other |
8510 |
0.79 |
Functional ≤ 10μM
|
Z81020-1-O |
HepG2 (Hepatoblastoma Cells) (cluster #1 Of 8), Other |
Other |
9200 |
0.78 |
Functional ≤ 10μM
|
Z81024-6-O |
NCI-H460 (Non-small Cell Lung Carcinoma) (cluster #6 Of 8), Other |
Other |
8500 |
0.79 |
Functional ≤ 10μM |
Z81034-5-O |
A2780 (Ovarian Carcinoma Cells) (cluster #5 Of 10), Other |
Other |
7210 |
0.80 |
Functional ≤ 10μM
|
Z81041-1-O |
Prostatic Carcinoma Cells (cluster #1 Of 2), Other |
Other |
6400 |
0.81 |
Functional ≤ 10μM
|
Z81043-2-O |
N592 (cluster #2 Of 2), Other |
Other |
5400 |
0.82 |
Functional ≤ 10μM
|
Z81048-1-O |
TSU (Prostatic Carcinoma Cells) (cluster #1 Of 2), Other |
Other |
3600 |
0.85 |
Functional ≤ 10μM
|
Z81115-6-O |
KB (Squamous Cell Carcinoma) (cluster #6 Of 6), Other |
Other |
4460 |
0.83 |
Functional ≤ 10μM
|
Z81121-1-O |
KKLS Cell Line (cluster #1 Of 1), Other |
Other |
6200 |
0.81 |
Functional ≤ 10μM |
Z81170-4-O |
LNCaP (Prostate Carcinoma) (cluster #4 Of 5), Other |
Other |
4900 |
0.83 |
Functional ≤ 10μM
|
Z81247-7-O |
HeLa (Cervical Adenocarcinoma Cells) (cluster #7 Of 9), Other |
Other |
9700 |
0.78 |
Functional ≤ 10μM
|
Z81252-9-O |
MDA-MB-231 (Breast Adenocarcinoma Cells) (cluster #9 Of 11), Other |
Other |
9600 |
0.78 |
Functional ≤ 10μM
|
Z81330-1-O |
SNU- (cluster #1 Of 1), Other |
Other |
2700 |
0.87 |
Functional ≤ 10μM |
Z81331-3-O |
SW-620 (Colon Adenocarcinoma Cells) (cluster #3 Of 6), Other |
Other |
9000 |
0.78 |
Functional ≤ 10μM
|
Z81335-3-O |
HCT-15 (Colon Adenocarcinoma Cells) (cluster #3 Of 5), Other |
Other |
9710 |
0.78 |
Functional ≤ 10μM
|
Z80156-3-O |
HL-60 (Promyeloblast Leukemia Cells) (cluster #3 Of 4), Other |
Other |
160 |
1.06 |
ADME/T ≤ 10μM
|
Z80192-2-O |
KM12 (Colon Adenocarcinoma Cells) (cluster #2 Of 2), Other |
Other |
7940 |
0.79 |
ADME/T ≤ 10μM
|
Z80193-4-O |
L1210 (Lymphocytic Leukemia Cells) (cluster #4 Of 4), Other |
Other |
560 |
0.97 |
ADME/T ≤ 10μM
|
Z80583-3-O |
Vero (Kidney Cells) (cluster #3 Of 3), Other |
Other |
200 |
1.04 |
ADME/T ≤ 10μM
|
Z80901-2-O |
HaCaT (Keratinocytes) (cluster #2 Of 2), Other |
Other |
400 |
1.00 |
ADME/T ≤ 10μM
|
Z80928-2-O |
HCT-116 (Colon Carcinoma Cells) (cluster #2 Of 2), Other |
Other |
2040 |
0.89 |
ADME/T ≤ 10μM
|
Z81247-2-O |
HeLa (Cervical Adenocarcinoma Cells) (cluster #2 Of 3), Other |
Other |
570 |
0.97 |
ADME/T ≤ 10μM
|
Z81335-2-O |
HCT-15 (Colon Adenocarcinoma Cells) (cluster #2 Of 2), Other |
Other |
6610 |
0.81 |
ADME/T ≤ 10μM
|
Physical Representations
Type
pH range
|
xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
-0.59 |
-1.23 |
-13.33 |
2 |
4 |
0 |
66 |
130.078 |
0 |
↓
|
Hi
High (pH 8-9.5)
|
-0.13 |
-4 |
-48.58 |
1 |
4 |
-1 |
69 |
129.07 |
0 |
↓
|
Mid
Mid (pH 6-8)
|
-0.13 |
-3.14 |
-32.57 |
1 |
4 |
-1 |
69 |
129.07 |
0 |
↓
|
|
|
Analogs
-
34527023
-
Draw
Identity
99%
90%
80%
70%
Vendors
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
Q862F3-2-E |
Tubulin Alpha Chain (cluster #2 Of 2), Eukaryotic |
Eukaryotes |
2200 |
0.30 |
Functional ≤ 10μM
|
Q862L2-2-E |
Tubulin Alpha-1 Chain (cluster #2 Of 2), Eukaryotic |
Eukaryotes |
2200 |
0.30 |
Functional ≤ 10μM
|
TBA1A-1-E |
Tubulin Alpha-1 Chain (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
3100 |
0.30 |
Functional ≤ 10μM
|
TBB2B-2-E |
Tubulin Beta Chain (cluster #2 Of 2), Eukaryotic |
Eukaryotes |
2200 |
0.30 |
Functional ≤ 10μM
|
Z103203-1-O |
A375 (cluster #1 Of 3), Other |
Other |
1111 |
0.32 |
Functional ≤ 10μM |
Z80125-4-O |
DU-145 (Prostate Carcinoma) (cluster #4 Of 9), Other |
Other |
839 |
0.33 |
Functional ≤ 10μM |
Z80156-1-O |
HL-60 (Promyeloblast Leukemia Cells) (cluster #1 Of 12), Other |
Other |
340 |
0.35 |
Functional ≤ 10μM
|
Z80362-1-O |
P388 (Lymphoma Cells) (cluster #1 Of 8), Other |
Other |
190 |
0.36 |
Functional ≤ 10μM
|
Z80390-1-O |
PC-3 (Prostate Carcinoma Cells) (cluster #1 Of 10), Other |
Other |
786 |
0.33 |
Functional ≤ 10μM |
Z80928-3-O |
HCT-116 (Colon Carcinoma Cells) (cluster #3 Of 9), Other |
Other |
960 |
0.32 |
Functional ≤ 10μM
|
Z81024-1-O |
NCI-H460 (Non-small Cell Lung Carcinoma) (cluster #1 Of 8), Other |
Other |
350 |
0.35 |
Functional ≤ 10μM
|
Z81034-1-O |
A2780 (Ovarian Carcinoma Cells) (cluster #1 Of 10), Other |
Other |
170 |
0.36 |
Functional ≤ 10μM |
Z81072-1-O |
Jurkat (Acute Leukemic T-cells) (cluster #1 Of 10), Other |
Other |
160 |
0.37 |
Functional ≤ 10μM |
Z81170-1-O |
LNCaP (Prostate Carcinoma) (cluster #1 Of 5), Other |
Other |
658 |
0.33 |
Functional ≤ 10μM |
Z81247-1-O |
HeLa (Cervical Adenocarcinoma Cells) (cluster #1 Of 9), Other |
Other |
270 |
0.35 |
Functional ≤ 10μM |
Z81331-1-O |
SW-620 (Colon Adenocarcinoma Cells) (cluster #1 Of 6), Other |
Other |
190 |
0.36 |
Functional ≤ 10μM |
Z81335-4-O |
HCT-15 (Colon Adenocarcinoma Cells) (cluster #4 Of 5), Other |
Other |
340 |
0.35 |
Functional ≤ 10μM
|
Physical Representations
Type
pH range
|
xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
3.33 |
3.28 |
-12.76 |
3 |
7 |
0 |
101 |
371.418 |
6 |
↓
|
Hi
High (pH 8-9.5)
|
3.33 |
3.22 |
-44.02 |
2 |
7 |
-1 |
103 |
370.41 |
6 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
And 7 More
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
ABL1-1-E |
Tyrosine-protein Kinase ABL (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
2800 |
0.21 |
Binding ≤ 10μM
|
ANKK1-1-E |
Ankyrin Repeat And Protein Kinase Domain-containing Protein 1 (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
1500 |
0.22 |
Binding ≤ 10μM
|
AURKA-1-E |
Serine/threonine-protein Kinase Aurora-A (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
590 |
0.24 |
Binding ≤ 10μM
|
AURKB-1-E |
Serine/threonine-protein Kinase Aurora-B (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
7 |
0.31 |
Binding ≤ 10μM
|
AURKC-1-E |
Serine/threonine-protein Kinase Aurora-C (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
4 |
0.32 |
Binding ≤ 10μM
|
BLK-1-E |
Tyrosine-protein Kinase BLK (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
1500 |
0.22 |
Binding ≤ 10μM
|
CD11A-1-E |
PITSLRE Serine/threonine-protein Kinase CDC2L2 (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
1000 |
0.23 |
Binding ≤ 10μM
|
CD11B-1-E |
PITSLRE Serine/threonine-protein Kinase CDC2L1 (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
1200 |
0.22 |
Binding ≤ 10μM
|
CDK16-1-E |
Serine/threonine-protein Kinase PCTAIRE-1 (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
6300 |
0.20 |
Binding ≤ 10μM
|
CDK7-1-E |
Cyclin-dependent Kinase 7 (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
6200 |
0.20 |
Binding ≤ 10μM
|
CSF1R-1-E |
Macrophage Colony-stimulating Factor 1 Receptor (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
1400 |
0.22 |
Binding ≤ 10μM
|
CTRO-1-E |
Citron Rho-interacting Kinase (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
5700 |
0.20 |
Binding ≤ 10μM
|
DDR1-1-E |
Epithelial Discoidin Domain-containing Receptor 1 (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
1800 |
0.22 |
Binding ≤ 10μM
|
EGFR-1-E |
Epidermal Growth Factor Receptor ErbB1 (cluster #1 Of 4), Eukaryotic |
Eukaryotes |
980 |
0.23 |
Binding ≤ 10μM
|
ERBB2-2-E |
Receptor Protein-tyrosine Kinase ErbB-2 (cluster #2 Of 3), Eukaryotic |
Eukaryotes |
4300 |
0.20 |
Binding ≤ 10μM
|
FLT3-1-E |
Tyrosine-protein Kinase Receptor FLT3 (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
8 |
0.31 |
Binding ≤ 10μM
|
HCK-1-E |
Tyrosine-protein Kinase HCK (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
3900 |
0.20 |
Binding ≤ 10μM
|
KIT-1-E |
Stem Cell Growth Factor Receptor (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
8 |
0.31 |
Binding ≤ 10μM
|
LCK-1-E |
Tyrosine-protein Kinase LCK (cluster #1 Of 4), Eukaryotic |
Eukaryotes |
380 |
0.24 |
Binding ≤ 10μM
|
LTK-1-E |
Leukocyte Tyrosine Kinase Receptor (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
3200 |
0.21 |
Binding ≤ 10μM
|
LYN-1-E |
Tyrosine-protein Kinase Lyn (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
1600 |
0.22 |
Binding ≤ 10μM
|
M4K5-1-E |
Mitogen-activated Protein Kinase Kinase Kinase Kinase 5 (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
160 |
0.26 |
Binding ≤ 10μM
|
MLTK-1-E |
Mixed Lineage Kinase 7 (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
1700 |
0.22 |
Binding ≤ 10μM
|
MP2K2-1-E |
Dual Specificity Mitogen-activated Protein Kinase Kinase 2 (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
5700 |
0.20 |
Binding ≤ 10μM
|
MUSK-1-E |
Muscle, Skeletal Receptor Tyrosine Protein Kinase (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
1500 |
0.22 |
Binding ≤ 10μM
|
PGFRA-1-E |
Platelet-derived Growth Factor Receptor Alpha (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
38 |
0.28 |
Binding ≤ 10μM
|
PGFRB-1-E |
Platelet-derived Growth Factor Receptor Beta (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
41 |
0.28 |
Binding ≤ 10μM
|
PHKG1-1-E |
Phosphorylase Kinase Gamma Subunit 1 (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
1800 |
0.22 |
Binding ≤ 10μM
|
PHKG2-1-E |
Phosphorylase Kinase Gamma Subunit 2 (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
1800 |
0.22 |
Binding ≤ 10μM
|
PLK4-1-E |
Serine/threonine-protein Kinase PLK4 (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
4700 |
0.20 |
Binding ≤ 10μM
|
RET-1-E |
Tyrosine-protein Kinase Receptor RET (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
80 |
0.27 |
Binding ≤ 10μM
|
RIPK2-1-E |
Serine/threonine-protein Kinase RIPK2 (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
1800 |
0.22 |
Binding ≤ 10μM
|
SRMS-1-E |
Tyrosine-protein Kinase Srms (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
7900 |
0.19 |
Binding ≤ 10μM
|
STK10-1-E |
Serine/threonine-protein Kinase 10 (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
2800 |
0.21 |
Binding ≤ 10μM
|
STK36-1-E |
Serine/threonine-protein Kinase 36 (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
4600 |
0.20 |
Binding ≤ 10μM
|
TBA1A-1-E |
Tubulin Alpha-3 Chain (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
470 |
0.24 |
Binding ≤ 10μM
|
TIE1-1-E |
Tyrosine-protein Kinase Receptor Tie-1 (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
350 |
0.24 |
Binding ≤ 10μM
|
TIE2-1-E |
Tyrosine-protein Kinase TIE-2 (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
1900 |
0.22 |
Binding ≤ 10μM
|
TTK-1-E |
Dual Specificity Protein Kinase TTK (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
8500 |
0.19 |
Binding ≤ 10μM
|
UFO-1-E |
Tyrosine-protein Kinase Receptor UFO (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
390 |
0.24 |
Binding ≤ 10μM
|
VGFR1-1-E |
Vascular Endothelial Growth Factor Receptor 1 (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
110 |
0.26 |
Binding ≤ 10μM
|
VGFR2-1-E |
Vascular Endothelial Growth Factor Receptor 2 (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
500 |
0.24 |
Binding ≤ 10μM
|
YES-1-E |
Tyrosine-protein Kinase YES (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
3800 |
0.21 |
Binding ≤ 10μM
|
ZAP70-1-E |
Tyrosine-protein Kinase ZAP-70 (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
8200 |
0.19 |
Binding ≤ 10μM
|
Z81331-1-O |
SW-620 (Colon Adenocarcinoma Cells) (cluster #1 Of 6), Other |
Other |
17 |
0.29 |
Functional ≤ 10μM
|
Physical Representations
Type
pH range
|
xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
3.60 |
9.52 |
-58.1 |
5 |
10 |
1 |
129 |
508.578 |
13 |
↓
|
Ref
Reference (pH 7)
|
3.60 |
9.42 |
-56.96 |
5 |
10 |
1 |
129 |
508.578 |
13 |
↓
|
Lo
Low (pH 4.5-6)
|
3.60 |
9.55 |
-93.87 |
6 |
10 |
2 |
131 |
509.586 |
13 |
↓
|
|
|
Analogs
-
3896108
-
Draw
Identity
99%
90%
80%
70%
Vendors
And 12 More
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
Z81331-2-O |
SW-620 (Colon Adenocarcinoma Cells) (cluster #2 Of 6), Other |
Other |
6000 |
0.23 |
Functional ≤ 10μM
|
Physical Representations
Type
pH range
|
xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
2.59 |
10.94 |
-86.16 |
2 |
6 |
2 |
45 |
444.616 |
4 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
And 10 More
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
Z80224-1-O |
MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other |
Other |
300 |
0.61 |
Functional ≤ 10μM
|
Z81331-6-O |
SW-620 (Colon Adenocarcinoma Cells) (cluster #6 Of 6), Other |
Other |
500 |
0.59 |
Functional ≤ 10μM
|
Physical Representations
Type
pH range
|
xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
1.43 |
1.89 |
-13.91 |
4 |
5 |
0 |
80 |
225.273 |
4 |
↓
|
Hi
High (pH 8-9.5)
|
1.43 |
2.8 |
-40.99 |
3 |
5 |
-1 |
83 |
224.265 |
4 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
CDK4-2-E |
Cyclin-dependent Kinase 4 (cluster #2 Of 3), Eukaryotic |
Eukaryotes |
550 |
0.42 |
Binding ≤ 10μM
|
CDK6-1-E |
Cyclin-dependent Kinase 6 (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
3400 |
0.36 |
Binding ≤ 10μM
|
Z50426-1-O |
Plasmodium Falciparum (isolate K1 / Thailand) (cluster #1 Of 9), Other |
Other |
184 |
0.45 |
Functional ≤ 10μM
|
Z50725-7-O |
Trypanosoma Brucei Rhodesiense (cluster #7 Of 7), Other |
Other |
630 |
0.41 |
Functional ≤ 10μM
|
Z80021-2-O |
A498 (Renal Carcinoma Cells) (cluster #2 Of 5), Other |
Other |
5200 |
0.35 |
Functional ≤ 10μM
|
Z80125-1-O |
DU-145 (Prostate Carcinoma) (cluster #1 Of 9), Other |
Other |
4900 |
0.35 |
Functional ≤ 10μM
|
Z80192-1-O |
KM12 (Colon Adenocarcinoma Cells) (cluster #1 Of 4), Other |
Other |
4600 |
0.36 |
Functional ≤ 10μM
|
Z80214-1-O |
M14 (Melanoma Cells) (cluster #1 Of 3), Other |
Other |
920 |
0.40 |
Functional ≤ 10μM
|
Z80354-1-O |
OVCAR-3 (Ovarian Adenocarcinoma Cells) (cluster #1 Of 4), Other |
Other |
1500 |
0.39 |
Functional ≤ 10μM
|
Z80485-1-O |
SK-MEL-28 (Melanoma Cells) (cluster #1 Of 6), Other |
Other |
9300 |
0.34 |
Functional ≤ 10μM
|
Z80488-1-O |
SK-MEL-5 (Melanoma Cells) (cluster #1 Of 3), Other |
Other |
2000 |
0.38 |
Functional ≤ 10μM
|
Z80498-1-O |
SN12C (Renal Carcinoma Cells) (cluster #1 Of 3), Other |
Other |
4200 |
0.36 |
Functional ≤ 10μM
|
Z80559-1-O |
U251 (cluster #1 Of 3), Other |
Other |
3600 |
0.36 |
Functional ≤ 10μM
|
Z80682-1-O |
A549 (Lung Carcinoma Cells) (cluster #1 Of 11), Other |
Other |
4200 |
0.36 |
Functional ≤ 10μM
|
Z80889-1-O |
NCI-H322M (Non-small Cell Lung Carcinoma Cells) (cluster #1 Of 3), Other |
Other |
5000 |
0.35 |
Functional ≤ 10μM
|
Z80928-3-O |
HCT-116 (Colon Carcinoma Cells) (cluster #3 Of 9), Other |
Other |
600 |
0.41 |
Functional ≤ 10μM
|
Z81024-1-O |
NCI-H460 (Non-small Cell Lung Carcinoma) (cluster #1 Of 8), Other |
Other |
4200 |
0.36 |
Functional ≤ 10μM
|
Z81245-3-O |
MDA-MB-435 (Breast Carcinoma Cells) (cluster #3 Of 6), Other |
Other |
560 |
0.42 |
Functional ≤ 10μM
|
Z81246-2-O |
MDA-N (Breast Carcinoma Cells) (cluster #2 Of 2), Other |
Other |
560 |
0.42 |
Functional ≤ 10μM
|
Z81248-1-O |
Malme-3M (Melanoma Cells) (cluster #1 Of 3), Other |
Other |
360 |
0.43 |
Functional ≤ 10μM
|
Z81280-1-O |
NCI-H226 (Non-small Cell Lung Carcinoma Cells) (cluster #1 Of 3), Other |
Other |
9600 |
0.33 |
Functional ≤ 10μM
|
Z81281-2-O |
NCI-H23 (Non-small Cell Lung Carcinoma Cells) (cluster #2 Of 5), Other |
Other |
4500 |
0.36 |
Functional ≤ 10μM
|
Z81283-1-O |
NCI-H522 (Non-small Cell Lung Carcinoma Cells) (cluster #1 Of 2), Other |
Other |
4500 |
0.36 |
Functional ≤ 10μM
|
Z81331-1-O |
SW-620 (Colon Adenocarcinoma Cells) (cluster #1 Of 6), Other |
Other |
3700 |
0.36 |
Functional ≤ 10μM
|
Physical Representations
Type
pH range
|
xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
0.28 |
0.73 |
-32.06 |
1 |
3 |
1 |
36 |
271.299 |
0 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
And 19 More
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
HDA10-1-E |
Histone Deacetylase 10 (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
4800 |
0.27 |
Binding ≤ 10μM
|
HDA11-1-E |
Histone Deacetylase 11 (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
4800 |
0.27 |
Binding ≤ 10μM
|
HDAC1-1-E |
Histone Deacetylase 1 (cluster #1 Of 4), Eukaryotic |
Eukaryotes |
600 |
0.31 |
Binding ≤ 10μM
|
HDAC2-2-E |
Histone Deacetylase 2 (cluster #2 Of 4), Eukaryotic |
Eukaryotes |
65 |
0.36 |
Binding ≤ 10μM
|
HDAC3-1-E |
Histone Deacetylase 3 (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
740 |
0.31 |
Binding ≤ 10μM
|
HDAC4-1-E |
Histone Deacetylase 4 (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
510 |
0.31 |
Binding ≤ 10μM
|
HDAC5-1-E |
Histone Deacetylase 5 (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
4800 |
0.27 |
Binding ≤ 10μM
|
HDAC6-1-E |
Histone Deacetylase 6 (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
4800 |
0.27 |
Binding ≤ 10μM
|
HDAC7-1-E |
Histone Deacetylase 7 (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
4800 |
0.27 |
Binding ≤ 10μM
|
HDAC8-1-E |
Histone Deacetylase 8 (cluster #1 Of 4), Eukaryotic |
Eukaryotes |
4800 |
0.27 |
Binding ≤ 10μM
|
HDAC9-1-E |
Histone Deacetylase 9 (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
4800 |
0.27 |
Binding ≤ 10μM
|
Q9XYC7-1-E |
Histone Deacetylase (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
940 |
0.30 |
Binding ≤ 10μM
|
TF-1-E |
Coagulation Factor III (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
6000 |
0.26 |
Binding ≤ 10μM
|
HDA10-1-E |
Histone Deacetylase 10 (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
1000 |
0.30 |
Functional ≤ 10μM
|
HDA11-1-E |
Histone Deacetylase 11 (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
1000 |
0.30 |
Functional ≤ 10μM
|
HDAC1-1-E |
Histone Deacetylase 1 (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
1000 |
0.30 |
Functional ≤ 10μM
|
HDAC2-1-E |
Histone Deacetylase 2 (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
1000 |
0.30 |
Functional ≤ 10μM
|
HDAC3-1-E |
Histone Deacetylase 3 (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
1000 |
0.30 |
Functional ≤ 10μM
|
HDAC4-1-E |
Histone Deacetylase 4 (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
1000 |
0.30 |
Functional ≤ 10μM
|
HDAC5-1-E |
Histone Deacetylase 5 (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
1000 |
0.30 |
Functional ≤ 10μM
|
HDAC6-1-E |
Histone Deacetylase 6 (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
1000 |
0.30 |
Functional ≤ 10μM
|
HDAC7-1-E |
Histone Deacetylase 7 (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
1000 |
0.30 |
Functional ≤ 10μM
|
HDAC8-1-E |
Histone Deacetylase 8 (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
1000 |
0.30 |
Functional ≤ 10μM
|
HDAC9-1-E |
Histone Deacetylase 9 (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
1000 |
0.30 |
Functional ≤ 10μM
|
CP3A4-2-E |
Cytochrome P450 3A4 (cluster #2 Of 4), Eukaryotic |
Eukaryotes |
730 |
0.31 |
ADME/T ≤ 10μM |
Z80125-1-O |
DU-145 (Prostate Carcinoma) (cluster #1 Of 9), Other |
Other |
2000 |
0.28 |
Functional ≤ 10μM
|
Z80224-1-O |
MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other |
Other |
5000 |
0.27 |
Functional ≤ 10μM
|
Z80269-1-O |
MKN-45 (Gastric Adenocarcinoma Cells) (cluster #1 Of 3), Other |
Other |
4160 |
0.27 |
Functional ≤ 10μM
|
Z80475-2-O |
SK-BR-3 (Breast Adenocarcinoma) (cluster #2 Of 3), Other |
Other |
870 |
0.30 |
Functional ≤ 10μM
|
Z80525-1-O |
SW48 (cluster #1 Of 2), Other |
Other |
5000 |
0.27 |
Functional ≤ 10μM
|
Z80532-3-O |
T-24 (Bladder Carcinoma Cells) (cluster #3 Of 6), Other |
Other |
2500 |
0.28 |
Functional ≤ 10μM
|
Z80682-2-O |
A549 (Lung Carcinoma Cells) (cluster #2 Of 11), Other |
Other |
8000 |
0.25 |
Functional ≤ 10μM
|
Z80928-3-O |
HCT-116 (Colon Carcinoma Cells) (cluster #3 Of 9), Other |
Other |
800 |
0.30 |
Functional ≤ 10μM
|
Z81020-4-O |
HepG2 (Hepatoblastoma Cells) (cluster #4 Of 8), Other |
Other |
1 |
0.45 |
Functional ≤ 10μM
|
Z81034-3-O |
A2780 (Ovarian Carcinoma Cells) (cluster #3 Of 10), Other |
Other |
3000 |
0.28 |
Functional ≤ 10μM
|
Z81170-1-O |
LNCaP (Prostate Carcinoma) (cluster #1 Of 5), Other |
Other |
360 |
0.32 |
Functional ≤ 10μM
|
Z81199-1-O |
NCI-H446 (Small Cell Lung Carcinoma Cells) (cluster #1 Of 2), Other |
Other |
1000 |
0.30 |
Functional ≤ 10μM
|
Z81247-1-O |
HeLa (Cervical Adenocarcinoma Cells) (cluster #1 Of 9), Other |
Other |
1800 |
0.29 |
Functional ≤ 10μM
|
Z81252-7-O |
MDA-MB-231 (Breast Adenocarcinoma Cells) (cluster #7 Of 11), Other |
Other |
3000 |
0.28 |
Functional ≤ 10μM
|
Z81331-1-O |
SW-620 (Colon Adenocarcinoma Cells) (cluster #1 Of 6), Other |
Other |
3200 |
0.27 |
Functional ≤ 10μM
|
Physical Representations
Type
pH range
|
xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
2.03 |
5.3 |
-15.7 |
4 |
7 |
0 |
106 |
376.416 |
7 |
↓
|
Lo
Low (pH 4.5-6)
|
2.03 |
5.76 |
-45.32 |
5 |
7 |
1 |
108 |
377.424 |
7 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
HS90A-1-E |
Heat Shock Protein HSP 90-alpha (cluster #1 Of 4), Eukaryotic |
Eukaryotes |
775 |
0.21 |
Binding ≤ 10μM
|
HS90B-1-E |
Heat Shock Protein HSP 90-beta (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
670 |
0.22 |
Binding ≤ 10μM
|
HSP90-1-E |
Heat Shock Protein HSP 90 (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
2000 |
0.20 |
Binding ≤ 10μM
|
ERBB2-3-E |
Receptor Protein-tyrosine Kinase ErbB-2 (cluster #3 Of 3), Eukaryotic |
Eukaryotes |
50 |
0.26 |
Functional ≤ 10μM
|
ESR1-2-E |
Estrogen Receptor Alpha (cluster #2 Of 3), Eukaryotic |
Eukaryotes |
60 |
0.25 |
Functional ≤ 10μM
|
ESR2-1-E |
Estrogen Receptor Beta (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
60 |
0.25 |
Functional ≤ 10μM
|
HS90A-1-E |
Heat Shock Protein HSP 90-alpha (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
60 |
0.25 |
Functional ≤ 10μM
|
HS90B-1-E |
Heat Shock Protein HSP 90-beta (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
60 |
0.25 |
Functional ≤ 10μM
|
HSP82-1-F |
Heat Shock Protein HSP 90 (HSP82) (cluster #1 Of 1), Fungal |
Fungi |
4800 |
0.19 |
Binding ≤ 10μM
|
Z50347-1-O |
Saccharomyces Cerevisiae (cluster #1 Of 1), Other |
Other |
4800 |
0.19 |
Binding ≤ 10μM
|
Z103205-1-O |
A431 (cluster #1 Of 4), Other |
Other |
200 |
0.23 |
Functional ≤ 10μM
|
Z80166-1-O |
HT-29 (Colon Adenocarcinoma Cells) (cluster #1 Of 12), Other |
Other |
25 |
0.27 |
Functional ≤ 10μM
|
Z80186-4-O |
K562 (Erythroleukemia Cells) (cluster #4 Of 11), Other |
Other |
22 |
0.27 |
Functional ≤ 10μM
|
Z80224-9-O |
MCF7 (Breast Carcinoma Cells) (cluster #9 Of 14), Other |
Other |
9600 |
0.18 |
Functional ≤ 10μM
|
Z80262-1-O |
NCI-H1975 (Bronchoalveolar Carcinoma Cells) (cluster #1 Of 1), Other |
Other |
36 |
0.26 |
Functional ≤ 10μM |
Z80359-1-O |
P19 (cluster #1 Of 1), Other |
Other |
100 |
0.25 |
Functional ≤ 10μM
|
Z80475-1-O |
SK-BR-3 (Breast Adenocarcinoma) (cluster #1 Of 3), Other |
Other |
70 |
0.25 |
Functional ≤ 10μM
|
Z80928-1-O |
HCT-116 (Colon Carcinoma Cells) (cluster #1 Of 9), Other |
Other |
30 |
0.26 |
Functional ≤ 10μM |
Z81034-2-O |
A2780 (Ovarian Carcinoma Cells) (cluster #2 Of 10), Other |
Other |
3 |
0.30 |
Functional ≤ 10μM
|
Z81186-1-O |
LS174T (Colon Adencocarcinoma Cells) (cluster #1 Of 2), Other |
Other |
450 |
0.22 |
Functional ≤ 10μM
|
Z81331-5-O |
SW-620 (Colon Adenocarcinoma Cells) (cluster #5 Of 6), Other |
Other |
6 |
0.29 |
Functional ≤ 10μM
|
Physical Representations
Type
pH range
|
xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
1.52 |
3.25 |
-48.59 |
3 |
11 |
-1 |
170 |
559.636 |
5 |
↓
|
Ref
Reference (pH 7)
|
1.28 |
0.74 |
-46.33 |
3 |
11 |
-1 |
171 |
559.636 |
5 |
↓
|
Lo
Low (pH 4.5-6)
|
-0.88 |
4.88 |
-17.23 |
3 |
11 |
0 |
164 |
560.644 |
5 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
And 1 More
Physical Representations
Type
pH range
|
xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
4.72 |
5.01 |
-42.74 |
5 |
3 |
1 |
68 |
308.486 |
12 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
Physical Representations
Type
pH range
|
xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
5.04 |
2.51 |
-7.92 |
1 |
5 |
0 |
67 |
347.418 |
5 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
ABL1-1-E |
Tyrosine-protein Kinase ABL (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
3 |
0.41 |
Binding ≤ 10μM
|
EGFR-1-E |
Epidermal Growth Factor Receptor ErbB1 (cluster #1 Of 4), Eukaryotic |
Eukaryotes |
90 |
0.34 |
Binding ≤ 10μM
|
FGFR1-1-E |
Fibroblast Growth Factor Receptor 1 (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
80 |
0.34 |
Binding ≤ 10μM
|
KIT-1-E |
Stem Cell Growth Factor Receptor (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
636 |
0.30 |
Binding ≤ 10μM
|
LCK-1-E |
Tyrosine-protein Kinase LCK (cluster #1 Of 4), Eukaryotic |
Eukaryotes |
5 |
0.40 |
Binding ≤ 10μM
|
MK14-1-E |
MAP Kinase P38 Alpha (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
140 |
0.33 |
Binding ≤ 10μM
|
PGFRA-1-E |
Platelet-derived Growth Factor Receptor Alpha (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
139 |
0.33 |
Binding ≤ 10μM
|
PGFRB-1-E |
Platelet-derived Growth Factor Receptor Beta (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
139 |
0.33 |
Binding ≤ 10μM
|
SRC-1-E |
Tyrosine-protein Kinase SRC (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
6 |
0.40 |
Binding ≤ 10μM
|
Z80152-1-O |
HCT-8 (Ileocecal Adenocarcinoma) (cluster #1 Of 2), Other |
Other |
5000 |
0.26 |
Functional ≤ 10μM
|
Z80166-12-O |
HT-29 (Colon Adenocarcinoma Cells) (cluster #12 Of 12), Other |
Other |
7960 |
0.25 |
Functional ≤ 10μM
|
Z80186-1-O |
K562 (Erythroleukemia Cells) (cluster #1 Of 11), Other |
Other |
10 |
0.39 |
Functional ≤ 10μM
|
Z81072-1-O |
Jurkat (Acute Leukemic T-cells) (cluster #1 Of 10), Other |
Other |
2100 |
0.27 |
Functional ≤ 10μM
|
Z81331-1-O |
SW-620 (Colon Adenocarcinoma Cells) (cluster #1 Of 6), Other |
Other |
5000 |
0.26 |
Functional ≤ 10μM
|
Physical Representations
Type
pH range
|
xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
4.61 |
10.87 |
-14.38 |
2 |
6 |
0 |
80 |
427.291 |
4 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
Physical Representations
Type
pH range
|
xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
3.15 |
0.24 |
-18.31 |
5 |
10 |
0 |
150 |
570.385 |
3 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
And 1 More
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
ABL1-1-E |
Tyrosine-protein Kinase ABL (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
2 |
0.42 |
Binding ≤ 10μM
|
ALK-1-E |
ALK Tyrosine Kinase Receptor (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
3000 |
0.27 |
Binding ≤ 10μM
|
BCR-1-E |
Breakpoint Cluster Region Protein (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
2 |
0.42 |
Binding ≤ 10μM
|
FGFR1-1-E |
Fibroblast Growth Factor Receptor 1 (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
1250 |
0.28 |
Binding ≤ 10μM
|
LCK-1-E |
Tyrosine-protein Kinase LCK (cluster #1 Of 4), Eukaryotic |
Eukaryotes |
5 |
0.40 |
Binding ≤ 10μM
|
NPM-1-E |
Nucleophosmin (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
3000 |
0.27 |
Binding ≤ 10μM
|
PGFRA-1-E |
Platelet-derived Growth Factor Receptor Alpha (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
1660 |
0.28 |
Binding ≤ 10μM
|
PGFRB-1-E |
Platelet-derived Growth Factor Receptor Beta (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
1660 |
0.28 |
Binding ≤ 10μM
|
SRC-1-E |
Tyrosine-protein Kinase SRC (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
25 |
0.37 |
Binding ≤ 10μM
|
Z80036-1-O |
BaF3 (IL-3-dependent Pro-B-cells) (cluster #1 Of 3), Other |
Other |
2000 |
0.28 |
Functional ≤ 10μM
|
Z80152-1-O |
HCT-8 (Ileocecal Adenocarcinoma) (cluster #1 Of 2), Other |
Other |
2520 |
0.27 |
Functional ≤ 10μM
|
Z80166-1-O |
HT-29 (Colon Adenocarcinoma Cells) (cluster #1 Of 12), Other |
Other |
810 |
0.29 |
Functional ≤ 10μM
|
Z81331-1-O |
SW-620 (Colon Adenocarcinoma Cells) (cluster #1 Of 6), Other |
Other |
980 |
0.29 |
Functional ≤ 10μM
|
Physical Representations
Type
pH range
|
xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
5.71 |
14.64 |
-13.18 |
1 |
5 |
0 |
60 |
443.359 |
4 |
↓
|
|
|
Analogs
-
6920406
-
Draw
Identity
99%
90%
80%
70%
Vendors
And 72 More
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
B0BL08-1-B |
Dihydrofolate Reductase (cluster #1 Of 1), Bacterial |
Bacteria |
9 |
0.34 |
Binding ≤ 10μM
|
DYR-1-B |
Dihydrofolate Reductase (cluster #1 Of 4), Bacterial |
Bacteria |
7 |
0.35 |
Binding ≤ 10μM
|
DYR-1-B |
Dihydrofolate Reductase (cluster #1 Of 4), Bacterial |
Bacteria |
9 |
0.34 |
Binding ≤ 10μM
|
DYR1-1-B |
Dihydrofolate Reductase Type 1 (cluster #1 Of 1), Bacterial |
Bacteria |
7 |
0.35 |
Binding ≤ 10μM
|
DYR1-1-B |
Dihydrofolate Reductase Type 1 (cluster #1 Of 1), Bacterial |
Bacteria |
9 |
0.34 |
Binding ≤ 10μM
|
Q81R22-1-B |
Dihydrofolate Reductase (cluster #1 Of 1), Bacterial |
Bacteria |
15 |
0.33 |
Binding ≤ 10μM
|
TYSY-1-B |
Thymidylate Synthase (cluster #1 Of 1), Bacterial |
Bacteria |
1800 |
0.24 |
Binding ≤ 10μM
|
DYR-1-B |
Dihydrofolate Reductase (cluster #1 Of 1), Bacterial |
Bacteria |
26 |
0.32 |
Functional ≤ 10μM
|
DRTS-1-E |
Bifunctional Dihydrofolate Reductase-thymidylate Synthase (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
11 |
0.34 |
Binding ≤ 10μM
|
DRTS-1-E |
Bifunctional Dihydrofolate Reductase-thymidylate Synthase (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
33 |
0.32 |
Binding ≤ 10μM
|
DYR-1-E |
Dihydrofolate Reductase (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
3 |
0.36 |
Binding ≤ 10μM |
DYR-1-E |
Dihydrofolate Reductase (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
5 |
0.35 |
Binding ≤ 10μM
|
FOLC-1-E |
Folylpoly-gamma-glutamate Synthetase (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
3200 |
0.23 |
Binding ≤ 10μM
|
PTR1-1-E |
Pteridine Reductase 1 (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
39 |
0.31 |
Binding ≤ 10μM
|
S19A1-1-E |
Folate Transporter 1 (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
3500 |
0.23 |
Binding ≤ 10μM
|
TYSY-1-E |
Thymidylate Synthase (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
3600 |
0.23 |
Binding ≤ 10μM
|
DYR-1-F |
Dihydrofolate Reductase (cluster #1 Of 1), Fungal |
Fungi |
880 |
0.26 |
Binding ≤ 10μM
|
Z103204-2-O |
A427 (cluster #2 Of 4), Other |
Other |
5520 |
0.22 |
Functional ≤ 10μM
|
Z50266-1-O |
Enterococcus Faecium (cluster #1 Of 1), Other |
Other |
90 |
0.30 |
Functional ≤ 10μM
|
Z50362-1-O |
Lactobacillus Casei (cluster #1 Of 1), Other |
Other |
6 |
0.35 |
Functional ≤ 10μM
|
Z50425-3-O |
Plasmodium Falciparum (cluster #3 Of 22), Other |
Other |
85 |
0.30 |
Functional ≤ 10μM
|
Z50587-1-O |
Homo Sapiens (cluster #1 Of 9), Other |
Other |
6600 |
0.22 |
Functional ≤ 10μM
|
Z50594-1-O |
Mus Musculus (cluster #1 Of 9), Other |
Other |
4200 |
0.23 |
Functional ≤ 10μM
|
Z80001-1-O |
143B (cluster #1 Of 2), Other |
Other |
9 |
0.34 |
Functional ≤ 10μM
|
Z80008-1-O |
5637 (Epithelial Bladder Carcinoma Cells) (cluster #1 Of 3), Other |
Other |
16 |
0.33 |
Functional ≤ 10μM
|
Z80025-1-O |
ACHN (Renal Adenocarcinoma Cells) (cluster #1 Of 3), Other |
Other |
40 |
0.31 |
Functional ≤ 10μM
|
Z80054-1-O |
Caco-2 (Colon Adenocarcinoma Cells) (cluster #1 Of 4), Other |
Other |
1100 |
0.25 |
Functional ≤ 10μM
|
Z80063-1-O |
CCRF S-180 (cluster #1 Of 1), Other |
Other |
10 |
0.34 |
Functional ≤ 10μM
|
Z80064-1-O |
CCRF-CEM (T-cell Leukemia) (cluster #1 Of 9), Other |
Other |
8 |
0.34 |
Functional ≤ 10μM
|
Z80064-1-O |
CCRF-CEM (T-cell Leukemia) (cluster #1 Of 9), Other |
Other |
620 |
0.26 |
Functional ≤ 10μM
|
Z80099-1-O |
COLO 205 (Colon Adenocarcinoma Cells) (cluster #1 Of 3), Other |
Other |
870 |
0.26 |
Functional ≤ 10μM
|
Z80112-1-O |
DAN-G (cluster #1 Of 2), Other |
Other |
77 |
0.30 |
Functional ≤ 10μM
|
Z80125-1-O |
DU-145 (Prostate Carcinoma) (cluster #1 Of 9), Other |
Other |
45 |
0.31 |
Functional ≤ 10μM
|
Z80132-1-O |
EL4 (Thymoma Cells) (cluster #1 Of 2), Other |
Other |
1570 |
0.25 |
Functional ≤ 10μM
|
Z80156-2-O |
HL-60 (Promyeloblast Leukemia Cells) (cluster #2 Of 12), Other |
Other |
7 |
0.35 |
Functional ≤ 10μM
|
Z80156-2-O |
HL-60 (Promyeloblast Leukemia Cells) (cluster #2 Of 12), Other |
Other |
8 |
0.34 |
Functional ≤ 10μM
|
Z80166-12-O |
HT-29 (Colon Adenocarcinoma Cells) (cluster #12 Of 12), Other |
Other |
4400 |
0.23 |
Functional ≤ 10μM |
Z80171-1-O |
HuTu80 (cluster #1 Of 1), Other |
Other |
9 |
0.34 |
Functional ≤ 10μM
|
Z80186-1-O |
K562 (Erythroleukemia Cells) (cluster #1 Of 11), Other |
Other |
26 |
0.32 |
Functional ≤ 10μM
|
Z80192-1-O |
KM12 (Colon Adenocarcinoma Cells) (cluster #1 Of 4), Other |
Other |
42 |
0.31 |
Functional ≤ 10μM
|
Z80193-2-O |
L1210 (Lymphocytic Leukemia Cells) (cluster #2 Of 12), Other |
Other |
10 |
0.34 |
Functional ≤ 10μM
|
Z80214-1-O |
M14 (Melanoma Cells) (cluster #1 Of 3), Other |
Other |
32 |
0.32 |
Functional ≤ 10μM
|
Z80224-1-O |
MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other |
Other |
900 |
0.26 |
Functional ≤ 10μM
|
Z80227-1-O |
MCF7-ADR (Breast Carcinoma Cells) (cluster #1 Of 2), Other |
Other |
78 |
0.30 |
Functional ≤ 10μM
|
Z80285-2-O |
MOLT-4 (Acute T-lymphoblastic Leukemia Cells) (cluster #2 Of 4), Other |
Other |
28 |
0.32 |
Functional ≤ 10μM
|
Z80354-1-O |
OVCAR-3 (Ovarian Adenocarcinoma Cells) (cluster #1 Of 4), Other |
Other |
400 |
0.27 |
Functional ≤ 10μM
|
Z80356-1-O |
OVCAR-5 (Ovarian Adenocarcinoma Cells) (cluster #1 Of 2), Other |
Other |
980 |
0.25 |
Functional ≤ 10μM
|
Z80357-1-O |
OVCAR-8 (Ovarian Adenocarcinoma Cells) (cluster #1 Of 1), Other |
Other |
31 |
0.32 |
Functional ≤ 10μM
|
Z80362-8-O |
P388 (Lymphoma Cells) (cluster #8 Of 8), Other |
Other |
66 |
0.30 |
Functional ≤ 10μM |
Z80390-3-O |
PC-3 (Prostate Carcinoma Cells) (cluster #3 Of 10), Other |
Other |
27 |
0.32 |
Functional ≤ 10μM
|
Z80407-1-O |
R1 (cluster #1 Of 1), Other |
Other |
720 |
0.26 |
Functional ≤ 10μM
|
Z80408-1-O |
R1-CCRF-CEM (Lymphoblastic Leukemia) (cluster #1 Of 1), Other |
Other |
985 |
0.25 |
Functional ≤ 10μM
|
Z80409-1-O |
R2 (cluster #1 Of 1), Other |
Other |
216 |
0.28 |
Functional ≤ 10μM
|
Z80409-1-O |
R2 (cluster #1 Of 1), Other |
Other |
2600 |
0.24 |
Functional ≤ 10μM
|
Z80410-1-O |
R2-CCRF-CEM (Lymphoblastic Leukemia) (cluster #1 Of 1), Other |
Other |
2630 |
0.24 |
Functional ≤ 10μM
|
Z80411-1-O |
R30dm-CCRF-CEM (Lymphoblastic Leukemia) (cluster #1 Of 1), Other |
Other |
18 |
0.33 |
Functional ≤ 10μM
|
Z80414-1-O |
Raji (B-lymphoblastic Cells) (cluster #1 Of 3), Other |
Other |
40 |
0.31 |
Functional ≤ 10μM
|
Z80433-1-O |
RPMI-8226 (Multiple Myeloma Cells) (cluster #1 Of 3), Other |
Other |
33 |
0.32 |
Functional ≤ 10μM
|
Z80443-1-O |
S180 (Sarcoma Cells) (cluster #1 Of 1), Other |
Other |
5 |
0.35 |
Functional ≤ 10μM
|
Z80455-1-O |
SCC-15 (cluster #1 Of 1), Other |
Other |
580 |
0.26 |
Functional ≤ 10μM
|
Z80457-1-O |
SCC-25 (cluster #1 Of 1), Other |
Other |
8 |
0.34 |
Functional ≤ 10μM
|
Z80459-1-O |
SCC-7 (cluster #1 Of 1), Other |
Other |
6 |
0.35 |
Functional ≤ 10μM
|
Z80468-1-O |
SF-295 (Glioblastoma Cells) (cluster #1 Of 2), Other |
Other |
36 |
0.32 |
Functional ≤ 10μM
|
Z80488-2-O |
SK-MEL-5 (Melanoma Cells) (cluster #2 Of 3), Other |
Other |
87 |
0.30 |
Functional ≤ 10μM
|
Z80526-1-O |
SW480 (Colon Adenocarcinoma Cells) (cluster #1 Of 6), Other |
Other |
15 |
0.33 |
Functional ≤ 10μM
|
Z80560-1-O |
U-251 (Glioma Cells) (cluster #1 Of 3), Other |
Other |
63 |
0.31 |
Functional ≤ 10μM
|
Z80563-1-O |
U-373 MG ( Glioblastoma Cells) (cluster #1 Of 1), Other |
Other |
12 |
0.34 |
Functional ≤ 10μM
|
Z80565-1-O |
U-87 MG (Glioblastoma Cells) (cluster #1 Of 2), Other |
Other |
22 |
0.32 |
Functional ≤ 10μM
|
Z80568-1-O |
UACC-257 (Melanoma Cells) (cluster #1 Of 1), Other |
Other |
790 |
0.26 |
Functional ≤ 10μM
|
Z80570-3-O |
UACC-62 (Melanoma Cells) (cluster #3 Of 3), Other |
Other |
28 |
0.32 |
Functional ≤ 10μM
|
Z80575-1-O |
UO-31 (Renal Carcinoma Cells) (cluster #1 Of 3), Other |
Other |
191 |
0.29 |
Functional ≤ 10μM
|
Z80583-1-O |
Vero (Kidney Cells) (cluster #1 Of 7), Other |
Other |
9 |
0.34 |
Functional ≤ 10μM
|
Z80640-1-O |
786-0 (Renal Carcinoma Cells) (cluster #1 Of 1), Other |
Other |
33 |
0.32 |
Functional ≤ 10μM
|
Z80657-1-O |
A253 Cell Line (cluster #1 Of 1), Other |
Other |
3000 |
0.23 |
Functional ≤ 10μM
|
Z80682-11-O |
A549 (Lung Carcinoma Cells) (cluster #11 Of 11), Other |
Other |
5 |
0.35 |
Functional ≤ 10μM |
Z80682-11-O |
A549 (Lung Carcinoma Cells) (cluster #11 Of 11), Other |
Other |
37 |
0.32 |
Functional ≤ 10μM |
Z80711-1-O |
NCI/ADR-RES (Breast Carcinoma Cells) (cluster #1 Of 2), Other |
Other |
78 |
0.30 |
Functional ≤ 10μM
|
Z80752-1-O |
Carcinoma Cell Line (cluster #1 Of 1), Other |
Other |
15 |
0.33 |
Functional ≤ 10μM
|
Z80789-1-O |
Colon 38 (cluster #1 Of 1), Other |
Other |
66 |
0.30 |
Functional ≤ 10μM
|
Z80815-1-O |
D54 Cell Line (cluster #1 Of 1), Other |
Other |
16 |
0.33 |
Functional ≤ 10μM
|
Z80830-1-O |
Ehrlich (Ehrlich Ascites Carcinoma Cells) (cluster #1 Of 1), Other |
Other |
13 |
0.33 |
Functional ≤ 10μM
|
Z80847-1-O |
FaDu (Pharyngeal Carcinoma Cells) (cluster #1 Of 3), Other |
Other |
31 |
0.32 |
Functional ≤ 10μM
|
Z80874-1-O |
CEM (T-cell Leukemia) (cluster #1 Of 7), Other |
Other |
9740 |
0.21 |
Functional ≤ 10μM
|
Z80890-1-O |
H350.3 (MTX-resistant Reuber Hepatoma Cells) (cluster #1 Of 1), Other |
Other |
906 |
0.26 |
Functional ≤ 10μM
|
Z80893-1-O |
H35 (Reuber Hepatoma Cells) (cluster #1 Of 1), Other |
Other |
10 |
0.34 |
Functional ≤ 10μM
|
Z80920-1-O |
HCC 2998 (Colon Adenocarcinoma Cells) (cluster #1 Of 2), Other |
Other |
110 |
0.30 |
Functional ≤ 10μM
|
Z80928-3-O |
HCT-116 (Colon Carcinoma Cells) (cluster #3 Of 9), Other |
Other |
30 |
0.32 |
Functional ≤ 10μM
|
Z81017-1-O |
WiDr (Colon Adenocarcinoma Cells) (cluster #1 Of 5), Other |
Other |
25 |
0.32 |
Functional ≤ 10μM
|
Z81024-1-O |
NCI-H460 (Non-small Cell Lung Carcinoma) (cluster #1 Of 8), Other |
Other |
10 |
0.34 |
Functional ≤ 10μM
|
Z81054-1-O |
SF-268 (Glioblastoma Cells) (cluster #1 Of 3), Other |
Other |
52 |
0.31 |
Functional ≤ 10μM
|
Z81065-1-O |
IGROV-1 (Ovarian Adenocarcinoma Cells) (cluster #1 Of 3), Other |
Other |
65 |
0.30 |
Functional ≤ 10μM
|
Z81115-2-O |
KB (Squamous Cell Carcinoma) (cluster #2 Of 6), Other |
Other |
6 |
0.35 |
Functional ≤ 10μM
|
Z81115-2-O |
KB (Squamous Cell Carcinoma) (cluster #2 Of 6), Other |
Other |
6 |
0.35 |
Functional ≤ 10μM |
Z81184-1-O |
LOX IMVI (Melanoma Cells) (cluster #1 Of 5), Other |
Other |
26 |
0.32 |
Functional ≤ 10μM
|
Z81247-1-O |
HeLa (Cervical Adenocarcinoma Cells) (cluster #1 Of 9), Other |
Other |
100 |
0.30 |
Functional ≤ 10μM
|
Z81281-1-O |
NCI-H23 (Non-small Cell Lung Carcinoma Cells) (cluster #1 Of 5), Other |
Other |
43 |
0.31 |
Functional ≤ 10μM
|
Z81283-1-O |
NCI-H522 (Non-small Cell Lung Carcinoma Cells) (cluster #1 Of 2), Other |
Other |
450 |
0.27 |
Functional ≤ 10μM
|
Z81322-1-O |
SF-539 (Glioblastoma Cells) (cluster #1 Of 2), Other |
Other |
35 |
0.32 |
Functional ≤ 10μM
|
Z81325-1-O |
SR (Leukemia Cells) (cluster #1 Of 2), Other |
Other |
33 |
0.32 |
Functional ≤ 10μM
|
Z81331-1-O |
SW-620 (Colon Adenocarcinoma Cells) (cluster #1 Of 6), Other |
Other |
33 |
0.32 |
Functional ≤ 10μM
|
Z81335-1-O |
HCT-15 (Colon Adenocarcinoma Cells) (cluster #1 Of 5), Other |
Other |
30 |
0.32 |
Functional ≤ 10μM
|
Z80253-1-O |
MEF (Embryonic Fibroblast Cells) (cluster #1 Of 2), Other |
Other |
120 |
0.29 |
ADME/T ≤ 10μM
|
Z80409-1-O |
R2 (cluster #1 Of 1), Other |
Other |
216 |
0.28 |
ADME/T ≤ 10μM |
Physical Representations
Type
pH range
|
xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
-1.97 |
6.06 |
-125.84 |
5 |
13 |
-2 |
216 |
452.431 |
9 |
↓
|
Lo
Low (pH 4.5-6)
|
-1.97 |
6.52 |
-124.82 |
6 |
13 |
-1 |
217 |
453.439 |
9 |
↓
|
|
|
Analogs
-
1529323
-
Draw
Identity
99%
90%
80%
70%
Vendors
And 18 More
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
B0BL08-1-B |
Dihydrofolate Reductase (cluster #1 Of 1), Bacterial |
Bacteria |
9 |
0.34 |
Binding ≤ 10μM
|
DYR-1-B |
Dihydrofolate Reductase (cluster #1 Of 4), Bacterial |
Bacteria |
9 |
0.34 |
Binding ≤ 10μM
|
DYR1-1-B |
Dihydrofolate Reductase Type 1 (cluster #1 Of 1), Bacterial |
Bacteria |
9 |
0.34 |
Binding ≤ 10μM
|
Q81R22-1-B |
Dihydrofolate Reductase (cluster #1 Of 1), Bacterial |
Bacteria |
15 |
0.33 |
Binding ≤ 10μM
|
TYSY-1-B |
Thymidylate Synthase (cluster #1 Of 1), Bacterial |
Bacteria |
1800 |
0.24 |
Binding ≤ 10μM
|
DYR-1-B |
Dihydrofolate Reductase (cluster #1 Of 1), Bacterial |
Bacteria |
26 |
0.32 |
Functional ≤ 10μM
|
DRTS-1-E |
Bifunctional Dihydrofolate Reductase-thymidylate Synthase (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
33 |
0.32 |
Binding ≤ 10μM
|
DYR-1-E |
Dihydrofolate Reductase (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
5 |
0.35 |
Binding ≤ 10μM
|
FOLC-1-E |
Folylpoly-gamma-glutamate Synthetase (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
3200 |
0.23 |
Binding ≤ 10μM
|
PTR1-1-E |
Pteridine Reductase 1 (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
39 |
0.31 |
Binding ≤ 10μM
|
S19A1-1-E |
Folate Transporter 1 (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
3500 |
0.23 |
Binding ≤ 10μM
|
TYSY-1-E |
Thymidylate Synthase (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
3600 |
0.23 |
Binding ≤ 10μM
|
DYR-1-F |
Dihydrofolate Reductase (cluster #1 Of 1), Fungal |
Fungi |
880 |
0.26 |
Binding ≤ 10μM
|
Z103204-2-O |
A427 (cluster #2 Of 4), Other |
Other |
5520 |
0.22 |
Functional ≤ 10μM
|
Z50266-1-O |
Enterococcus Faecium (cluster #1 Of 1), Other |
Other |
90 |
0.30 |
Functional ≤ 10μM
|
Z50362-1-O |
Lactobacillus Casei (cluster #1 Of 1), Other |
Other |
6 |
0.35 |
Functional ≤ 10μM
|
Z50425-3-O |
Plasmodium Falciparum (cluster #3 Of 22), Other |
Other |
85 |
0.30 |
Functional ≤ 10μM
|
Z50587-1-O |
Homo Sapiens (cluster #1 Of 9), Other |
Other |
6600 |
0.22 |
Functional ≤ 10μM
|
Z50594-1-O |
Mus Musculus (cluster #1 Of 9), Other |
Other |
4200 |
0.23 |
Functional ≤ 10μM
|
Z80001-1-O |
143B (cluster #1 Of 2), Other |
Other |
9 |
0.34 |
Functional ≤ 10μM
|
Z80008-1-O |
5637 (Epithelial Bladder Carcinoma Cells) (cluster #1 Of 3), Other |
Other |
16 |
0.33 |
Functional ≤ 10μM
|
Z80025-1-O |
ACHN (Renal Adenocarcinoma Cells) (cluster #1 Of 3), Other |
Other |
40 |
0.31 |
Functional ≤ 10μM
|
Z80054-1-O |
Caco-2 (Colon Adenocarcinoma Cells) (cluster #1 Of 4), Other |
Other |
1100 |
0.25 |
Functional ≤ 10μM
|
Z80063-1-O |
CCRF S-180 (cluster #1 Of 1), Other |
Other |
10 |
0.34 |
Functional ≤ 10μM
|
Z80064-1-O |
CCRF-CEM (T-cell Leukemia) (cluster #1 Of 9), Other |
Other |
8 |
0.34 |
Functional ≤ 10μM
|
Z80099-1-O |
COLO 205 (Colon Adenocarcinoma Cells) (cluster #1 Of 3), Other |
Other |
870 |
0.26 |
Functional ≤ 10μM
|
Z80112-1-O |
DAN-G (cluster #1 Of 2), Other |
Other |
77 |
0.30 |
Functional ≤ 10μM
|
Z80125-1-O |
DU-145 (Prostate Carcinoma) (cluster #1 Of 9), Other |
Other |
45 |
0.31 |
Functional ≤ 10μM
|
Z80156-2-O |
HL-60 (Promyeloblast Leukemia Cells) (cluster #2 Of 12), Other |
Other |
8 |
0.34 |
Functional ≤ 10μM
|
Z80166-12-O |
HT-29 (Colon Adenocarcinoma Cells) (cluster #12 Of 12), Other |
Other |
4400 |
0.23 |
Functional ≤ 10μM |
Z80171-1-O |
HuTu80 (cluster #1 Of 1), Other |
Other |
9 |
0.34 |
Functional ≤ 10μM
|
Z80186-1-O |
K562 (Erythroleukemia Cells) (cluster #1 Of 11), Other |
Other |
26 |
0.32 |
Functional ≤ 10μM
|
Z80192-1-O |
KM12 (Colon Adenocarcinoma Cells) (cluster #1 Of 4), Other |
Other |
42 |
0.31 |
Functional ≤ 10μM
|
Z80193-2-O |
L1210 (Lymphocytic Leukemia Cells) (cluster #2 Of 12), Other |
Other |
10 |
0.34 |
Functional ≤ 10μM
|
Z80214-1-O |
M14 (Melanoma Cells) (cluster #1 Of 3), Other |
Other |
32 |
0.32 |
Functional ≤ 10μM
|
Z80224-1-O |
MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other |
Other |
900 |
0.26 |
Functional ≤ 10μM
|
Z80227-1-O |
MCF7-ADR (Breast Carcinoma Cells) (cluster #1 Of 2), Other |
Other |
78 |
0.30 |
Functional ≤ 10μM
|
Z80285-2-O |
MOLT-4 (Acute T-lymphoblastic Leukemia Cells) (cluster #2 Of 4), Other |
Other |
28 |
0.32 |
Functional ≤ 10μM
|
Z80354-1-O |
OVCAR-3 (Ovarian Adenocarcinoma Cells) (cluster #1 Of 4), Other |
Other |
400 |
0.27 |
Functional ≤ 10μM
|
Z80356-1-O |
OVCAR-5 (Ovarian Adenocarcinoma Cells) (cluster #1 Of 2), Other |
Other |
980 |
0.25 |
Functional ≤ 10μM
|
Z80357-1-O |
OVCAR-8 (Ovarian Adenocarcinoma Cells) (cluster #1 Of 1), Other |
Other |
31 |
0.32 |
Functional ≤ 10μM
|
Z80362-8-O |
P388 (Lymphoma Cells) (cluster #8 Of 8), Other |
Other |
66 |
0.30 |
Functional ≤ 10μM |
Z80390-3-O |
PC-3 (Prostate Carcinoma Cells) (cluster #3 Of 10), Other |
Other |
27 |
0.32 |
Functional ≤ 10μM
|
Z80407-1-O |
R1 (cluster #1 Of 1), Other |
Other |
720 |
0.26 |
Functional ≤ 10μM
|
Z80408-1-O |
R1-CCRF-CEM (Lymphoblastic Leukemia) (cluster #1 Of 1), Other |
Other |
985 |
0.25 |
Functional ≤ 10μM
|
Z80409-1-O |
R2 (cluster #1 Of 1), Other |
Other |
2600 |
0.24 |
Functional ≤ 10μM
|
Z80410-1-O |
R2-CCRF-CEM (Lymphoblastic Leukemia) (cluster #1 Of 1), Other |
Other |
2630 |
0.24 |
Functional ≤ 10μM
|
Z80411-1-O |
R30dm-CCRF-CEM (Lymphoblastic Leukemia) (cluster #1 Of 1), Other |
Other |
18 |
0.33 |
Functional ≤ 10μM
|
Z80433-1-O |
RPMI-8226 (Multiple Myeloma Cells) (cluster #1 Of 3), Other |
Other |
33 |
0.32 |
Functional ≤ 10μM
|
Z80443-1-O |
S180 (Sarcoma Cells) (cluster #1 Of 1), Other |
Other |
5 |
0.35 |
Functional ≤ 10μM
|
Z80455-1-O |
SCC-15 (cluster #1 Of 1), Other |
Other |
580 |
0.26 |
Functional ≤ 10μM
|
Z80457-1-O |
SCC-25 (cluster #1 Of 1), Other |
Other |
8 |
0.34 |
Functional ≤ 10μM
|
Z80459-1-O |
SCC-7 (cluster #1 Of 1), Other |
Other |
6 |
0.35 |
Functional ≤ 10μM
|
Z80468-1-O |
SF-295 (Glioblastoma Cells) (cluster #1 Of 2), Other |
Other |
36 |
0.32 |
Functional ≤ 10μM
|
Z80488-2-O |
SK-MEL-5 (Melanoma Cells) (cluster #2 Of 3), Other |
Other |
87 |
0.30 |
Functional ≤ 10μM
|
Z80526-1-O |
SW480 (Colon Adenocarcinoma Cells) (cluster #1 Of 6), Other |
Other |
15 |
0.33 |
Functional ≤ 10μM
|
Z80560-1-O |
U-251 (Glioma Cells) (cluster #1 Of 3), Other |
Other |
63 |
0.31 |
Functional ≤ 10μM
|
Z80563-1-O |
U-373 MG ( Glioblastoma Cells) (cluster #1 Of 1), Other |
Other |
12 |
0.34 |
Functional ≤ 10μM
|
Z80565-1-O |
U-87 MG (Glioblastoma Cells) (cluster #1 Of 2), Other |
Other |
22 |
0.32 |
Functional ≤ 10μM
|
Z80568-1-O |
UACC-257 (Melanoma Cells) (cluster #1 Of 1), Other |
Other |
790 |
0.26 |
Functional ≤ 10μM
|
Z80570-3-O |
UACC-62 (Melanoma Cells) (cluster #3 Of 3), Other |
Other |
28 |
0.32 |
Functional ≤ 10μM
|
Z80575-1-O |
UO-31 (Renal Carcinoma Cells) (cluster #1 Of 3), Other |
Other |
191 |
0.29 |
Functional ≤ 10μM
|
Z80583-1-O |
Vero (Kidney Cells) (cluster #1 Of 7), Other |
Other |
9 |
0.34 |
Functional ≤ 10μM
|
Z80640-1-O |
786-0 (Renal Carcinoma Cells) (cluster #1 Of 1), Other |
Other |
33 |
0.32 |
Functional ≤ 10μM
|
Z80657-1-O |
A253 Cell Line (cluster #1 Of 1), Other |
Other |
3000 |
0.23 |
Functional ≤ 10μM
|
Z80682-11-O |
A549 (Lung Carcinoma Cells) (cluster #11 Of 11), Other |
Other |
5 |
0.35 |
Functional ≤ 10μM |
Z80711-1-O |
NCI/ADR-RES (Breast Carcinoma Cells) (cluster #1 Of 2), Other |
Other |
78 |
0.30 |
Functional ≤ 10μM
|
Z80752-1-O |
Carcinoma Cell Line (cluster #1 Of 1), Other |
Other |
15 |
0.33 |
Functional ≤ 10μM
|
Z80789-1-O |
Colon 38 (cluster #1 Of 1), Other |
Other |
66 |
0.30 |
Functional ≤ 10μM
|
Z80815-1-O |
D54 Cell Line (cluster #1 Of 1), Other |
Other |
16 |
0.33 |
Functional ≤ 10μM
|
Z80830-1-O |
Ehrlich (Ehrlich Ascites Carcinoma Cells) (cluster #1 Of 1), Other |
Other |
13 |
0.33 |
Functional ≤ 10μM
|
Z80847-1-O |
FaDu (Pharyngeal Carcinoma Cells) (cluster #1 Of 3), Other |
Other |
31 |
0.32 |
Functional ≤ 10μM
|
Z80874-1-O |
CEM (T-cell Leukemia) (cluster #1 Of 7), Other |
Other |
9740 |
0.21 |
Functional ≤ 10μM
|
Z80890-1-O |
H350.3 (MTX-resistant Reuber Hepatoma Cells) (cluster #1 Of 1), Other |
Other |
906 |
0.26 |
Functional ≤ 10μM
|
Z80893-1-O |
H35 (Reuber Hepatoma Cells) (cluster #1 Of 1), Other |
Other |
10 |
0.34 |
Functional ≤ 10μM
|
Z80920-1-O |
HCC 2998 (Colon Adenocarcinoma Cells) (cluster #1 Of 2), Other |
Other |
110 |
0.30 |
Functional ≤ 10μM
|
Z80928-3-O |
HCT-116 (Colon Carcinoma Cells) (cluster #3 Of 9), Other |
Other |
30 |
0.32 |
Functional ≤ 10μM
|
Z81017-1-O |
WiDr (Colon Adenocarcinoma Cells) (cluster #1 Of 5), Other |
Other |
25 |
0.32 |
Functional ≤ 10μM
|
Z81024-1-O |
NCI-H460 (Non-small Cell Lung Carcinoma) (cluster #1 Of 8), Other |
Other |
10 |
0.34 |
Functional ≤ 10μM
|
Z81054-1-O |
SF-268 (Glioblastoma Cells) (cluster #1 Of 3), Other |
Other |
52 |
0.31 |
Functional ≤ 10μM
|
Z81065-1-O |
IGROV-1 (Ovarian Adenocarcinoma Cells) (cluster #1 Of 3), Other |
Other |
65 |
0.30 |
Functional ≤ 10μM
|
Z81115-2-O |
KB (Squamous Cell Carcinoma) (cluster #2 Of 6), Other |
Other |
6 |
0.35 |
Functional ≤ 10μM |
Z81184-1-O |
LOX IMVI (Melanoma Cells) (cluster #1 Of 5), Other |
Other |
26 |
0.32 |
Functional ≤ 10μM
|
Z81247-1-O |
HeLa (Cervical Adenocarcinoma Cells) (cluster #1 Of 9), Other |
Other |
100 |
0.30 |
Functional ≤ 10μM
|
Z81281-1-O |
NCI-H23 (Non-small Cell Lung Carcinoma Cells) (cluster #1 Of 5), Other |
Other |
43 |
0.31 |
Functional ≤ 10μM
|
Z81283-1-O |
NCI-H522 (Non-small Cell Lung Carcinoma Cells) (cluster #1 Of 2), Other |
Other |
450 |
0.27 |
Functional ≤ 10μM
|
Z81322-1-O |
SF-539 (Glioblastoma Cells) (cluster #1 Of 2), Other |
Other |
35 |
0.32 |
Functional ≤ 10μM
|
Z81325-1-O |
SR (Leukemia Cells) (cluster #1 Of 2), Other |
Other |
33 |
0.32 |
Functional ≤ 10μM
|
Z81331-1-O |
SW-620 (Colon Adenocarcinoma Cells) (cluster #1 Of 6), Other |
Other |
33 |
0.32 |
Functional ≤ 10μM
|
Z81335-1-O |
HCT-15 (Colon Adenocarcinoma Cells) (cluster #1 Of 5), Other |
Other |
30 |
0.32 |
Functional ≤ 10μM
|
Z80409-1-O |
R2 (cluster #1 Of 1), Other |
Other |
216 |
0.28 |
ADME/T ≤ 10μM |
Physical Representations
Type
pH range
|
xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
-1.97 |
6.03 |
-126.53 |
5 |
13 |
-2 |
216 |
452.431 |
9 |
↓
|
Lo
Low (pH 4.5-6)
|
-1.97 |
6.57 |
-124.3 |
6 |
13 |
-1 |
217 |
453.439 |
9 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
Physical Representations
Type
pH range
|
xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
3.69 |
7.24 |
-9.12 |
1 |
5 |
0 |
67 |
323.327 |
4 |
↓
|
|
|
Analogs
-
3194402
-
Draw
Identity
99%
90%
80%
70%
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Vendors
And 10 More
Physical Representations
Type
pH range
|
xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
3.26 |
6.38 |
-11.71 |
3 |
4 |
0 |
57 |
271.345 |
5 |
↓
|
Hi
High (pH 8-9.5)
|
3.26 |
7.14 |
-41.56 |
2 |
4 |
-1 |
59 |
270.337 |
5 |
↓
|
Mid
Mid (pH 6-8)
|
3.40 |
6.55 |
-20.15 |
3 |
4 |
0 |
59 |
271.345 |
4 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
CSK-1-E |
Tyrosine-protein Kinase CSK (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
9000 |
0.20 |
Binding ≤ 10μM
|
EGFR-1-E |
Epidermal Growth Factor Receptor ErbB1 (cluster #1 Of 4), Eukaryotic |
Eukaryotes |
350 |
0.26 |
Binding ≤ 10μM
|
FGFR1-1-E |
Fibroblast Growth Factor Receptor 1 (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
43 |
0.29 |
Binding ≤ 10μM
|
FGFR2-1-E |
Fibroblast Growth Factor Receptor 2 (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
43 |
0.29 |
Binding ≤ 10μM
|
FGFR3-1-E |
Fibroblast Growth Factor Receptor 3 (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
43 |
0.29 |
Binding ≤ 10μM
|
FGFR4-1-E |
Fibroblast Growth Factor Receptor 4 (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
43 |
0.29 |
Binding ≤ 10μM
|
PGFRA-1-E |
Platelet-derived Growth Factor Receptor Alpha (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
96 |
0.28 |
Binding ≤ 10μM
|
PGFRB-1-E |
Platelet-derived Growth Factor Receptor Beta (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
7 |
0.33 |
Binding ≤ 10μM
|
SRC-1-E |
Tyrosine-protein Kinase SRC (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
9000 |
0.20 |
Binding ≤ 10μM
|
WEE1-1-E |
Serine/threonine-protein Kinase WEE1 (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
165 |
0.27 |
Binding ≤ 10μM
|
PGFRA-1-E |
Platelet-derived Growth Factor Receptor Alpha (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
2 |
0.35 |
Functional ≤ 10μM
|
PGFRB-1-E |
Platelet-derived Growth Factor Receptor Beta (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
5 |
0.33 |
Functional ≤ 10μM
|
Z80152-1-O |
HCT-8 (Ileocecal Adenocarcinoma) (cluster #1 Of 2), Other |
Other |
420 |
0.26 |
Functional ≤ 10μM
|
Z80166-1-O |
HT-29 (Colon Adenocarcinoma Cells) (cluster #1 Of 12), Other |
Other |
280 |
0.26 |
Functional ≤ 10μM
|
Z80742-1-O |
C6 (Glioma Cells) (cluster #1 Of 3), Other |
Other |
5 |
0.33 |
Functional ≤ 10μM
|
Z80951-1-O |
NIH3T3 (Fibroblasts) (cluster #1 Of 4), Other |
Other |
350 |
0.26 |
Functional ≤ 10μM
|
Z81331-1-O |
SW-620 (Colon Adenocarcinoma Cells) (cluster #1 Of 6), Other |
Other |
270 |
0.26 |
Functional ≤ 10μM
|
Physical Representations
Type
pH range
|
xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
6.14 |
1.46 |
-44.95 |
2 |
7 |
1 |
73 |
513.449 |
9 |
↓
|
|
|
Analogs
-
671788
-
Draw
Identity
99%
90%
80%
70%
Vendors
Physical Representations
Type
pH range
|
xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
4.09 |
-2.75 |
-11.88 |
3 |
5 |
0 |
59 |
342.468 |
8 |
↓
|
|
|
Analogs
-
4231445
-
-
25758108
-
Draw
Identity
99%
90%
80%
70%
Vendors
Physical Representations
Type
pH range
|
xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
2.86 |
6.26 |
-13.8 |
3 |
5 |
0 |
66 |
301.371 |
6 |
↓
|
Hi
High (pH 8-9.5)
|
2.86 |
7.19 |
-44.42 |
2 |
5 |
-1 |
69 |
300.363 |
6 |
↓
|
Hi
High (pH 8-9.5)
|
3.01 |
7.07 |
-44.96 |
2 |
5 |
-1 |
71 |
300.363 |
5 |
↓
|
|
|
Analogs
-
34068
-
Draw
Identity
99%
90%
80%
70%
Vendors
And 10 More
Physical Representations
Type
pH range
|
xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
2.65 |
-4.44 |
-12.22 |
4 |
5 |
0 |
73 |
266.37 |
6 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
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Vendors
And 18 More
Physical Representations
Type
pH range
|
xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
2.98 |
4.1 |
-12.45 |
4 |
4 |
0 |
71 |
245.307 |
3 |
↓
|
Hi
High (pH 8-9.5)
|
2.49 |
4.73 |
-38.15 |
3 |
4 |
-1 |
75 |
244.299 |
2 |
↓
|
Hi
High (pH 8-9.5)
|
2.98 |
4.88 |
-38.27 |
3 |
4 |
-1 |
73 |
244.299 |
3 |
↓
|
|
|
Analogs
-
17041027
-
Draw
Identity
99%
90%
80%
70%
Vendors
And 7 More
Physical Representations
Type
pH range
|
xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
4.42 |
8.52 |
-12.01 |
3 |
4 |
0 |
57 |
321.405 |
5 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
Z103203-1-O |
A375 (cluster #1 Of 3), Other |
Other |
51 |
0.28 |
Functional ≤ 10μM
|
Z80166-1-O |
HT-29 (Colon Adenocarcinoma Cells) (cluster #1 Of 12), Other |
Other |
32 |
0.28 |
Functional ≤ 10μM
|
Z80186-1-O |
K562 (Erythroleukemia Cells) (cluster #1 Of 11), Other |
Other |
23 |
0.29 |
Functional ≤ 10μM
|
Z80224-1-O |
MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other |
Other |
16 |
0.29 |
Functional ≤ 10μM
|
Z80390-1-O |
PC-3 (Prostate Carcinoma Cells) (cluster #1 Of 10), Other |
Other |
114 |
0.26 |
Functional ≤ 10μM
|
Z80488-1-O |
SK-MEL-5 (Melanoma Cells) (cluster #1 Of 3), Other |
Other |
25 |
0.29 |
Functional ≤ 10μM
|
Z81024-1-O |
NCI-H460 (Non-small Cell Lung Carcinoma) (cluster #1 Of 8), Other |
Other |
215 |
0.25 |
Functional ≤ 10μM
|
Z81170-1-O |
LNCaP (Prostate Carcinoma) (cluster #1 Of 5), Other |
Other |
31 |
0.28 |
Functional ≤ 10μM
|
Z81252-3-O |
MDA-MB-231 (Breast Adenocarcinoma Cells) (cluster #3 Of 11), Other |
Other |
38 |
0.28 |
Functional ≤ 10μM
|
Z81331-1-O |
SW-620 (Colon Adenocarcinoma Cells) (cluster #1 Of 6), Other |
Other |
19 |
0.29 |
Functional ≤ 10μM
|
Z81335-1-O |
HCT-15 (Colon Adenocarcinoma Cells) (cluster #1 Of 5), Other |
Other |
190 |
0.25 |
Functional ≤ 10μM
|
Physical Representations
Type
pH range
|
xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
3.02 |
6.96 |
-60.02 |
6 |
9 |
1 |
144 |
522.548 |
8 |
↓
|
Mid
Mid (pH 6-8)
|
3.02 |
6.56 |
-22.33 |
5 |
9 |
0 |
142 |
521.54 |
8 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
HS90B-1-E |
Heat Shock Protein HSP 90-beta (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
7 |
0.35 |
Binding ≤ 10μM
|
Z103203-1-O |
A375 (cluster #1 Of 3), Other |
Other |
23 |
0.32 |
Functional ≤ 10μM
|
Z80166-1-O |
HT-29 (Colon Adenocarcinoma Cells) (cluster #1 Of 12), Other |
Other |
3 |
0.36 |
Functional ≤ 10μM
|
Z80186-1-O |
K562 (Erythroleukemia Cells) (cluster #1 Of 11), Other |
Other |
6 |
0.35 |
Functional ≤ 10μM
|
Z80224-1-O |
MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other |
Other |
53 |
0.31 |
Functional ≤ 10μM
|
Z80390-1-O |
PC-3 (Prostate Carcinoma Cells) (cluster #1 Of 10), Other |
Other |
17 |
0.33 |
Functional ≤ 10μM
|
Z80488-1-O |
SK-MEL-5 (Melanoma Cells) (cluster #1 Of 3), Other |
Other |
6 |
0.35 |
Functional ≤ 10μM
|
Z81024-1-O |
NCI-H460 (Non-small Cell Lung Carcinoma) (cluster #1 Of 8), Other |
Other |
18 |
0.33 |
Functional ≤ 10μM
|
Z81170-1-O |
LNCaP (Prostate Carcinoma) (cluster #1 Of 5), Other |
Other |
3 |
0.36 |
Functional ≤ 10μM
|
Z81252-3-O |
MDA-MB-231 (Breast Adenocarcinoma Cells) (cluster #3 Of 11), Other |
Other |
6 |
0.35 |
Functional ≤ 10μM
|
Z81331-1-O |
SW-620 (Colon Adenocarcinoma Cells) (cluster #1 Of 6), Other |
Other |
3 |
0.36 |
Functional ≤ 10μM
|
Z81335-1-O |
HCT-15 (Colon Adenocarcinoma Cells) (cluster #1 Of 5), Other |
Other |
52 |
0.31 |
Functional ≤ 10μM
|
Physical Representations
Type
pH range
|
xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
3.72 |
5.26 |
-20.38 |
4 |
7 |
0 |
110 |
464.488 |
5 |
↓
|
|