|
Analogs
-
4212843
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607790
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Draw
Identity
99%
90%
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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
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
TBA1A-1-E |
Tubulin Alpha-3 Chain (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
370 |
0.36 |
Binding ≤ 10μM
|
TBB-1-E |
Tubulin Beta Chain (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
370 |
0.36 |
Binding ≤ 10μM
|
TBA1A-1-E |
Tubulin Alpha-1 Chain (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
670 |
0.35 |
Functional ≤ 10μM
|
TBB1-1-E |
Tubulin Beta-1 Chain (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
670 |
0.35 |
Functional ≤ 10μM
|
Z50590-1-O |
Sus Scrofa (cluster #1 Of 1), Other |
Other |
700 |
0.34 |
Functional ≤ 10μM
|
Z80186-2-O |
K562 (Erythroleukemia Cells) (cluster #2 Of 11), Other |
Other |
206 |
0.37 |
Functional ≤ 10μM
|
Z80193-1-O |
L1210 (Lymphocytic Leukemia Cells) (cluster #1 Of 12), Other |
Other |
140 |
0.38 |
Functional ≤ 10μM
|
Z80224-1-O |
MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other |
Other |
10 |
0.45 |
Functional ≤ 10μM
|
Z80364-1-O |
P388/ADR (Lymphoma Cells) (cluster #1 Of 1), Other |
Other |
260 |
0.37 |
Functional ≤ 10μM
|
Z80427-1-O |
RKO (Colon Carcinoma) (cluster #1 Of 1), Other |
Other |
60 |
0.40 |
Functional ≤ 10μM
|
Z80441-1-O |
RXF 944 (cluster #1 Of 1), Other |
Other |
10 |
0.45 |
Functional ≤ 10μM
|
Z80493-1-O |
SK-OV-3 (Ovarian Carcinoma Cells) (cluster #1 Of 6), Other |
Other |
50 |
0.41 |
Functional ≤ 10μM
|
Z81006-1-O |
Human Breast 401NL Tumor Cell Line (cluster #1 Of 1), Other |
Other |
10 |
0.45 |
Functional ≤ 10μM
|
Z81024-5-O |
NCI-H460 (Non-small Cell Lung Carcinoma) (cluster #5 Of 8), Other |
Other |
70 |
0.40 |
Functional ≤ 10μM
|
Z81025-1-O |
Human Lung LXF 529L Tumor Cell Line (cluster #1 Of 1), Other |
Other |
520 |
0.35 |
Functional ≤ 10μM
|
Z81026-1-O |
Human Lung LXF 629L Tumor Cell Line (cluster #1 Of 1), Other |
Other |
10 |
0.45 |
Functional ≤ 10μM
|
Z81054-2-O |
SF-268 (Glioblastoma Cells) (cluster #2 Of 3), Other |
Other |
50 |
0.41 |
Functional ≤ 10μM
|
Z81115-1-O |
KB (Squamous Cell Carcinoma) (cluster #1 Of 6), Other |
Other |
90 |
0.39 |
Functional ≤ 10μM
|
Z81187-1-O |
LT12 Tumor Cell Line (cluster #1 Of 1), Other |
Other |
320 |
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)
|
4.86 |
8.97 |
-14.3 |
1 |
3 |
0 |
47 |
328.367 |
2 |
↓
|
|
|
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
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 |
35 |
0.43 |
Binding ≤ 10μM
|
CCNB1-1-E |
G2/mitotic-specific Cyclin B1 (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
35 |
0.43 |
Binding ≤ 10μM
|
CCNB2-1-E |
G2/mitotic-specific Cyclin B2 (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
35 |
0.43 |
Binding ≤ 10μM
|
CDK1-1-E |
Cyclin-dependent Kinase 1 (cluster #1 Of 4), Eukaryotic |
Eukaryotes |
35 |
0.43 |
Binding ≤ 10μM
|
CDK2-1-E |
Cyclin-dependent Kinase 2 (cluster #1 Of 5), Eukaryotic |
Eukaryotes |
340 |
0.38 |
Binding ≤ 10μM
|
GSK3A-1-E |
Glycogen Synthase Kinase-3 Alpha (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
500 |
0.37 |
Binding ≤ 10μM
|
GSK3B-1-E |
Glycogen Synthase Kinase-3 Beta (cluster #1 Of 7), Eukaryotic |
Eukaryotes |
500 |
0.37 |
Binding ≤ 10μM
|
KPCD-1-E |
Protein Kinase C Delta (cluster #1 Of 4), Eukaryotic |
Eukaryotes |
320 |
0.38 |
Binding ≤ 10μM
|
MK01-1-E |
Mitogen-activated Protein Kinase 1 (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
2000 |
0.33 |
Binding ≤ 10μM
|
CDK1-1-E |
Cyclin-dependent Kinase 1 (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
4550 |
0.31 |
Functional ≤ 10μM
|
Z80427-1-O |
RKO (Colon Carcinoma) (cluster #1 Of 1), Other |
Other |
2000 |
0.33 |
Functional ≤ 10μM
|
Z80526-1-O |
SW480 (Colon Adenocarcinoma Cells) (cluster #1 Of 6), Other |
Other |
2200 |
0.33 |
Functional ≤ 10μM
|
Z80928-1-O |
HCT-116 (Colon Carcinoma Cells) (cluster #1 Of 9), Other |
Other |
1140 |
0.35 |
Functional ≤ 10μM
|
Z80994-1-O |
SJSA (Astrocytoma Cells) (cluster #1 Of 1), Other |
Other |
4550 |
0.31 |
Functional ≤ 10μM
|
Z81024-1-O |
NCI-H460 (Non-small Cell Lung Carcinoma) (cluster #1 Of 8), Other |
Other |
1040 |
0.35 |
Functional ≤ 10μM
|
Z81245-3-O |
MDA-MB-435 (Breast Carcinoma Cells) (cluster #3 Of 6), Other |
Other |
1140 |
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)
|
3.30 |
7.05 |
-16.65 |
1 |
4 |
0 |
55 |
351.456 |
4 |
↓
|
Hi
High (pH 8-9.5)
|
3.30 |
6.09 |
-45.64 |
0 |
4 |
-1 |
57 |
350.448 |
4 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
And 3 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)
|
4.46 |
-1.93 |
-7.82 |
1 |
3 |
0 |
37 |
366.309 |
3 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
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 |
4800 |
0.23 |
Binding ≤ 10μM
|
CSF1R-1-E |
Macrophage Colony-stimulating Factor 1 Receptor (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
620 |
0.26 |
Binding ≤ 10μM
|
PGFRB-1-E |
Platelet-derived Growth Factor Receptor Beta (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
160 |
0.29 |
Binding ≤ 10μM
|
PLK1-1-E |
Serine/threonine-protein Kinase PLK1 (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
2 |
0.37 |
Binding ≤ 10μM
|
PLK3-1-E |
Serine/threonine-protein Kinase PLK3 (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
9 |
0.34 |
Binding ≤ 10μM
|
VGFR2-1-E |
Vascular Endothelial Growth Factor Receptor 2 (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
360 |
0.27 |
Binding ≤ 10μM
|
VGFR3-1-E |
Vascular Endothelial Growth Factor Receptor 3 (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
92 |
0.30 |
Binding ≤ 10μM
|
Z80224-1-O |
MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other |
Other |
558 |
0.27 |
Functional ≤ 10μM
|
Z80330-1-O |
NCI-N87 (cluster #1 Of 1), Other |
Other |
601 |
0.26 |
Functional ≤ 10μM
|
Z80390-1-O |
PC-3 (Prostate Carcinoma Cells) (cluster #1 Of 10), Other |
Other |
6820 |
0.22 |
Functional ≤ 10μM
|
Z80427-1-O |
RKO (Colon Carcinoma) (cluster #1 Of 1), Other |
Other |
398 |
0.27 |
Functional ≤ 10μM
|
Z80682-1-O |
A549 (Lung Carcinoma Cells) (cluster #1 Of 11), Other |
Other |
411 |
0.27 |
Functional ≤ 10μM
|
Z80928-1-O |
HCT-116 (Colon Carcinoma Cells) (cluster #1 Of 9), Other |
Other |
699 |
0.26 |
Functional ≤ 10μM
|
Z80961-1-O |
HN5 (Squamous Cell Carcinoma) (cluster #1 Of 1), Other |
Other |
678 |
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)
|
4.09 |
0.74 |
-14.76 |
2 |
7 |
0 |
88 |
477.464 |
8 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
And 5 More
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
Z80427-1-O |
RKO (Colon Carcinoma) (cluster #1 Of 1), Other |
Other |
4400 |
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)
|
2.75 |
4.37 |
-13.4 |
2 |
8 |
0 |
102 |
434.246 |
5 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
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Vendors
And 7 More
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
Z80427-1-O |
RKO (Colon Carcinoma) (cluster #1 Of 1), Other |
Other |
230 |
0.33 |
Functional ≤ 10μM
|
Z80928-3-O |
HCT-116 (Colon Carcinoma Cells) (cluster #3 Of 9), Other |
Other |
240 |
0.33 |
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)
|
3.13 |
4.97 |
-15.5 |
2 |
8 |
0 |
102 |
448.273 |
5 |
↓
|
Hi
High (pH 8-9.5)
|
3.58 |
3.23 |
-44.01 |
1 |
8 |
-1 |
105 |
447.265 |
5 |
↓
|
Hi
High (pH 8-9.5)
|
3.58 |
3.04 |
-53.3 |
1 |
8 |
-1 |
105 |
447.265 |
5 |
↓
|
|
|
Analogs
-
13982902
-
Draw
Identity
99%
90%
80%
70%
Vendors
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
Z80427-1-O |
RKO (Colon Carcinoma) (cluster #1 Of 1), Other |
Other |
4600 |
0.27 |
Functional ≤ 10μM
|
Z80928-3-O |
HCT-116 (Colon Carcinoma Cells) (cluster #3 Of 9), Other |
Other |
8400 |
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)
|
3.13 |
4.93 |
-11.3 |
2 |
8 |
0 |
102 |
448.273 |
5 |
↓
|
Hi
High (pH 8-9.5)
|
3.58 |
3.19 |
-40.59 |
1 |
8 |
-1 |
105 |
447.265 |
5 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
Z80427-1-O |
RKO (Colon Carcinoma) (cluster #1 Of 1), Other |
Other |
4000 |
0.27 |
Functional ≤ 10μM
|
Z80928-3-O |
HCT-116 (Colon Carcinoma Cells) (cluster #3 Of 9), Other |
Other |
6600 |
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)
|
2.00 |
3.05 |
-15.04 |
2 |
9 |
0 |
111 |
385.376 |
6 |
↓
|
Hi
High (pH 8-9.5)
|
2.46 |
1.3 |
-44.84 |
1 |
9 |
-1 |
114 |
384.368 |
6 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
And 9 More
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
Z80427-1-O |
RKO (Colon Carcinoma) (cluster #1 Of 1), Other |
Other |
9700 |
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)
|
3.01 |
3.74 |
-18 |
2 |
7 |
0 |
93 |
388.177 |
2 |
↓
|
Ref
Reference (pH 7)
|
3.01 |
3.89 |
-13.44 |
2 |
7 |
0 |
93 |
388.177 |
2 |
↓
|
Hi
High (pH 8-9.5)
|
3.47 |
2.15 |
-40.11 |
1 |
7 |
-1 |
96 |
387.169 |
2 |
↓
|
|
|
Analogs
-
4098919
-
-
4098920
-
-
4475321
-
-
11682059
-
-
16969582
-
Draw
Identity
99%
90%
80%
70%
Vendors
And 52 More
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
GCR-1-E |
Glucocorticoid Receptor (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
14 |
0.37 |
Binding ≤ 10μM
|
O46399-1-E |
Beta Tubulin (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
3000 |
0.26 |
Binding ≤ 10μM
|
Q862F3-2-E |
Tubulin Alpha Chain (cluster #2 Of 2), Eukaryotic |
Eukaryotes |
2500 |
0.26 |
Binding ≤ 10μM |
Q862L2-2-E |
Tubulin Alpha-1 Chain (cluster #2 Of 2), Eukaryotic |
Eukaryotes |
2500 |
0.26 |
Binding ≤ 10μM |
Q9MZB0-1-E |
Tubulin Alpha-1 Chain (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
3000 |
0.26 |
Binding ≤ 10μM
|
TBA1A-1-E |
Tubulin Alpha-3 Chain (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
2180 |
0.26 |
Binding ≤ 10μM
|
TBA4A-1-E |
Tubulin Alpha-1 Chain (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
1700 |
0.27 |
Binding ≤ 10μM
|
TBB-1-E |
Tubulin Beta Chain (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
1560 |
0.27 |
Binding ≤ 10μM
|
TBB1-1-E |
Tubulin Beta-1 Chain (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
460 |
0.30 |
Binding ≤ 10μM
|
TBB2B-1-E |
Tubulin Beta Chain (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
2500 |
0.26 |
Binding ≤ 10μM |
TBB3-1-E |
Tubulin Beta-3 Chain (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
2180 |
0.26 |
Binding ≤ 10μM
|
TBB4A-1-E |
Tubulin Beta-4 Chain (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
4000 |
0.25 |
Binding ≤ 10μM
|
TBB4B-1-E |
Tubulin Beta-2 Chain (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
4000 |
0.25 |
Binding ≤ 10μM
|
TBB5-1-E |
Tubulin Beta-5 Chain (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
4000 |
0.25 |
Binding ≤ 10μM
|
TBB8-1-E |
Tubulin Beta-8 Chain (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
4000 |
0.25 |
Binding ≤ 10μM
|
TBG1-1-E |
Tubulin Gamma-1 Chain (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
2180 |
0.26 |
Binding ≤ 10μM
|
Q862F3-1-E |
Tubulin Alpha Chain (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
590 |
0.29 |
Functional ≤ 10μM
|
Q862L2-1-E |
Tubulin Alpha-1 Chain (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
590 |
0.29 |
Functional ≤ 10μM
|
TBA1A-1-E |
Tubulin Alpha-1 Chain (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
460 |
0.30 |
Functional ≤ 10μM
|
TBB1-1-E |
Tubulin Beta-1 Chain (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
460 |
0.30 |
Functional ≤ 10μM
|
TBB2B-1-E |
Tubulin Beta Chain (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
590 |
0.29 |
Functional ≤ 10μM
|
Z100695-1-O |
WRL68 (Embryonic Hepatoma Cells) (cluster #1 Of 1), Other |
Other |
4800 |
0.25 |
Functional ≤ 10μM
|
Z101973-1-O |
Paracentrotus Lividus (cluster #1 Of 1), Other |
Other |
500 |
0.29 |
Functional ≤ 10μM
|
Z50425-1-O |
Plasmodium Falciparum (cluster #1 Of 22), Other |
Other |
10000 |
0.23 |
Functional ≤ 10μM
|
Z50426-3-O |
Plasmodium Falciparum (isolate K1 / Thailand) (cluster #3 Of 9), Other |
Other |
12 |
0.37 |
Functional ≤ 10μM
|
Z50602-2-O |
Human Herpesvirus 1 (cluster #2 Of 5), Other |
Other |
50 |
0.34 |
Functional ≤ 10μM
|
Z50607-1-O |
Human Immunodeficiency Virus 1 (cluster #1 Of 10), Other |
Other |
3 |
0.40 |
Functional ≤ 10μM
|
Z50651-2-O |
Vesicular Stomatitis Virus (cluster #2 Of 2), Other |
Other |
100 |
0.33 |
Functional ≤ 10μM
|
Z80002-1-O |
1A9 (Ovarian Adenocarcinoma Cells) (cluster #1 Of 2), Other |
Other |
3 |
0.40 |
Functional ≤ 10μM
|
Z80054-1-O |
Caco-2 (Colon Adenocarcinoma Cells) (cluster #1 Of 4), Other |
Other |
500 |
0.29 |
Functional ≤ 10μM
|
Z80110-1-O |
CV-1 (Kidney Cells) (cluster #1 Of 2), Other |
Other |
29 |
0.35 |
Functional ≤ 10μM |
Z80121-1-O |
DMS-79 (Small Cell Lung Carcinoma Cells) (cluster #1 Of 1), Other |
Other |
23 |
0.36 |
Functional ≤ 10μM
|
Z80125-1-O |
DU-145 (Prostate Carcinoma) (cluster #1 Of 9), Other |
Other |
52 |
0.34 |
Functional ≤ 10μM
|
Z80156-1-O |
HL-60 (Promyeloblast Leukemia Cells) (cluster #1 Of 12), Other |
Other |
2750 |
0.26 |
Functional ≤ 10μM
|
Z80164-1-O |
HT-1080 (Fibrosarcoma Cells) (cluster #1 Of 6), Other |
Other |
8100 |
0.24 |
Functional ≤ 10μM
|
Z80166-1-O |
HT-29 (Colon Adenocarcinoma Cells) (cluster #1 Of 12), Other |
Other |
50 |
0.34 |
Functional ≤ 10μM |
Z80186-6-O |
K562 (Erythroleukemia Cells) (cluster #6 Of 11), Other |
Other |
30 |
0.35 |
Functional ≤ 10μM |
Z80224-1-O |
MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other |
Other |
8500 |
0.24 |
Functional ≤ 10μM
|
Z80284-3-O |
MOLT-3 (T-lymphoblastic Leukemia Cells) (cluster #3 Of 3), Other |
Other |
14 |
0.37 |
Functional ≤ 10μM
|
Z80354-4-O |
OVCAR-3 (Ovarian Adenocarcinoma Cells) (cluster #4 Of 4), Other |
Other |
460 |
0.30 |
Functional ≤ 10μM
|
Z80362-1-O |
P388 (Lymphoma Cells) (cluster #1 Of 8), Other |
Other |
50 |
0.34 |
Functional ≤ 10μM |
Z80390-1-O |
PC-3 (Prostate Carcinoma Cells) (cluster #1 Of 10), Other |
Other |
13 |
0.37 |
Functional ≤ 10μM
|
Z80414-1-O |
Raji (B-lymphoblastic Cells) (cluster #1 Of 3), Other |
Other |
18 |
0.36 |
Functional ≤ 10μM
|
Z80427-1-O |
RKO (Colon Carcinoma) (cluster #1 Of 1), Other |
Other |
29 |
0.35 |
Functional ≤ 10μM
|
Z80682-1-O |
A549 (Lung Carcinoma Cells) (cluster #1 Of 11), Other |
Other |
7630 |
0.24 |
Functional ≤ 10μM
|
Z80697-1-O |
Bel-7402 (Hepatoma Cells) (cluster #1 Of 3), Other |
Other |
9 |
0.38 |
Functional ≤ 10μM
|
Z80819-1-O |
J774.2 (cluster #1 Of 1), Other |
Other |
13 |
0.37 |
Functional ≤ 10μM |
Z80847-1-O |
FaDu (Pharyngeal Carcinoma Cells) (cluster #1 Of 3), Other |
Other |
7 |
0.38 |
Functional ≤ 10μM
|
Z80866-1-O |
GLC4 Cell Line (cluster #1 Of 1), Other |
Other |
60 |
0.34 |
Functional ≤ 10μM
|
Z80874-1-O |
CEM (T-cell Leukemia) (cluster #1 Of 7), Other |
Other |
7 |
0.38 |
Functional ≤ 10μM
|
Z80936-1-O |
HEK293 (Embryonic Kidney Fibroblasts) (cluster #1 Of 4), Other |
Other |
17 |
0.36 |
Functional ≤ 10μM
|
Z81020-3-O |
HepG2 (Hepatoblastoma Cells) (cluster #3 Of 8), Other |
Other |
500 |
0.29 |
Functional ≤ 10μM
|
Z81115-1-O |
KB (Squamous Cell Carcinoma) (cluster #1 Of 6), Other |
Other |
8 |
0.38 |
Functional ≤ 10μM
|
Z81135-1-O |
L6 (Skeletal Muscle Myoblast Cells) (cluster #1 Of 4), Other |
Other |
150 |
0.32 |
Functional ≤ 10μM
|
Z81244-1-O |
J774 (Macrophage Cells) (cluster #1 Of 1), Other |
Other |
16 |
0.36 |
Functional ≤ 10μM |
Z81247-2-O |
HeLa (Cervical Adenocarcinoma Cells) (cluster #2 Of 9), Other |
Other |
69 |
0.33 |
Functional ≤ 10μM
|
Z81252-3-O |
MDA-MB-231 (Breast Adenocarcinoma Cells) (cluster #3 Of 11), Other |
Other |
8 |
0.38 |
Functional ≤ 10μM
|
Z81335-2-O |
HCT-15 (Colon Adenocarcinoma Cells) (cluster #2 Of 5), Other |
Other |
1000 |
0.28 |
Functional ≤ 10μM
|
Z80052-1-O |
C8166 (Leukemic T-cells) (cluster #1 Of 1), Other |
Other |
150 |
0.32 |
ADME/T ≤ 10μM
|
Z80390-1-O |
PC-3 (Prostate Carcinoma Cells) (cluster #1 Of 2), Other |
Other |
34 |
0.35 |
ADME/T ≤ 10μM
|
Z80583-1-O |
Vero (Kidney Cells) (cluster #1 Of 3), Other |
Other |
23 |
0.36 |
ADME/T ≤ 10μM
|
Z81115-2-O |
KB (Squamous Cell Carcinoma) (cluster #2 Of 3), Other |
Other |
5 |
0.39 |
ADME/T ≤ 10μM
|
Z81135-3-O |
L6 (Skeletal Muscle Myoblast Cells) (cluster #3 Of 6), Other |
Other |
9 |
0.38 |
ADME/T ≤ 10μM |
Z81170-1-O |
LNCaP (Prostate Carcinoma) (cluster #1 Of 1), Other |
Other |
31 |
0.35 |
ADME/T ≤ 10μM
|
VE2-1-V |
Human Papillomavirus Regulatory Protein E2 (cluster #1 Of 1), Viral |
Viruses |
1050 |
0.28 |
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)
|
1.32 |
4.95 |
-16.81 |
1 |
8 |
0 |
93 |
414.41 |
4 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
And 19 More
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
TBA1A-2-E |
Tubulin Alpha-3 Chain (cluster #2 Of 3), Eukaryotic |
Eukaryotes |
5700 |
0.35 |
Binding ≤ 10μM
|
TBA1A-1-E |
Tubulin Alpha-1 Chain (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
760 |
0.41 |
Functional ≤ 10μM
|
TBB1-1-E |
Tubulin Beta-1 Chain (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
760 |
0.41 |
Functional ≤ 10μM
|
Z101973-1-O |
Paracentrotus Lividus (cluster #1 Of 1), Other |
Other |
5 |
0.55 |
Functional ≤ 10μM
|
Z50425-3-O |
Plasmodium Falciparum (cluster #3 Of 22), Other |
Other |
10000 |
0.33 |
Functional ≤ 10μM
|
Z50587-1-O |
Homo Sapiens (cluster #1 Of 9), Other |
Other |
33 |
0.50 |
Functional ≤ 10μM
|
Z80035-1-O |
B16 (Melanoma Cells) (cluster #1 Of 7), Other |
Other |
100 |
0.47 |
Functional ≤ 10μM
|
Z80186-10-O |
K562 (Erythroleukemia Cells) (cluster #10 Of 11), Other |
Other |
82 |
0.47 |
Functional ≤ 10μM
|
Z80193-2-O |
L1210 (Lymphocytic Leukemia Cells) (cluster #2 Of 12), Other |
Other |
90 |
0.47 |
Functional ≤ 10μM
|
Z80362-1-O |
P388 (Lymphoma Cells) (cluster #1 Of 8), Other |
Other |
80 |
0.47 |
Functional ≤ 10μM
|
Z80364-1-O |
P388/ADR (Lymphoma Cells) (cluster #1 Of 1), Other |
Other |
70 |
0.48 |
Functional ≤ 10μM
|
Z80427-1-O |
RKO (Colon Carcinoma) (cluster #1 Of 1), Other |
Other |
110 |
0.46 |
Functional ≤ 10μM
|
Z80466-4-O |
SF268 (cluster #4 Of 4), Other |
Other |
300 |
0.43 |
Functional ≤ 10μM |
Z80493-1-O |
SK-OV-3 (Ovarian Carcinoma Cells) (cluster #1 Of 6), Other |
Other |
80 |
0.47 |
Functional ≤ 10μM |
Z80526-1-O |
SW480 (Colon Adenocarcinoma Cells) (cluster #1 Of 6), Other |
Other |
120 |
0.46 |
Functional ≤ 10μM |
Z80682-1-O |
A549 (Lung Carcinoma Cells) (cluster #1 Of 11), Other |
Other |
87 |
0.47 |
Functional ≤ 10μM |
Z80928-3-O |
HCT-116 (Colon Carcinoma Cells) (cluster #3 Of 9), Other |
Other |
173 |
0.45 |
Functional ≤ 10μM |
Z81024-1-O |
NCI-H460 (Non-small Cell Lung Carcinoma) (cluster #1 Of 8), Other |
Other |
68 |
0.48 |
Functional ≤ 10μM |
Z81054-2-O |
SF-268 (Glioblastoma Cells) (cluster #2 Of 3), Other |
Other |
300 |
0.43 |
Functional ≤ 10μM
|
Z81115-1-O |
KB (Squamous Cell Carcinoma) (cluster #1 Of 6), Other |
Other |
140 |
0.46 |
Functional ≤ 10μM
|
Z81187-1-O |
LT12 Tumor Cell Line (cluster #1 Of 1), Other |
Other |
50 |
0.49 |
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)
|
2.96 |
4.96 |
-14.18 |
2 |
6 |
0 |
87 |
301.327 |
3 |
↓
|
Ref
Reference (pH 7)
|
2.96 |
4.96 |
-10.99 |
2 |
6 |
0 |
87 |
301.327 |
3 |
↓
|
|