|
Analogs
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14556041
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-
25757731
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43308011
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12494830
-
-
12494942
-
Draw
Identity
99%
90%
80%
70%
Vendors
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
ITPR1-1-E |
Inositol 1,4,5-trisphosphate Receptor Type 1 (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
9 |
0.40 |
Binding ≤ 10μM |
ITPR2-1-E |
Inositol 1,4,5-trisphosphate Receptor Type 2 (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
9 |
0.40 |
Binding ≤ 10μM |
ITPR3-1-E |
Inositol 1,4,5-trisphosphate Receptor Type 3 (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
9 |
0.40 |
Binding ≤ 10μM |
Z50587-2-O |
Homo Sapiens (cluster #2 Of 9), Other |
Other |
3900 |
0.27 |
Functional ≤ 10μM |
Z50592-2-O |
Oryctolagus Cuniculus (cluster #2 Of 8), Other |
Other |
9670 |
0.25 |
Functional ≤ 10μM |
Z80471-1-O |
SH-SY5 (Bone Marrow Neuroblastoma Cells) (cluster #1 Of 3), Other |
Other |
77 |
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)
|
-5.07 |
-9.46 |
-434.04 |
5 |
18 |
-5 |
322 |
495.032 |
8 |
↓
|
Mid
Mid (pH 6-8)
|
-5.07 |
-6.03 |
-993.35 |
2 |
18 |
-8 |
330 |
492.008 |
8 |
↓
|
Mid
Mid (pH 6-8)
|
-5.07 |
-7.17 |
-794.92 |
3 |
18 |
-7 |
327 |
493.016 |
8 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
ITPR1-1-E |
Inositol 1,4,5-trisphosphate Receptor Type 1 (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
9 |
0.40 |
Binding ≤ 10μM |
ITPR2-1-E |
Inositol 1,4,5-trisphosphate Receptor Type 2 (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
9 |
0.40 |
Binding ≤ 10μM |
ITPR3-1-E |
Inositol 1,4,5-trisphosphate Receptor Type 3 (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
9 |
0.40 |
Binding ≤ 10μM |
Z50587-2-O |
Homo Sapiens (cluster #2 Of 9), Other |
Other |
3900 |
0.27 |
Functional ≤ 10μM |
Z50592-2-O |
Oryctolagus Cuniculus (cluster #2 Of 8), Other |
Other |
9670 |
0.25 |
Functional ≤ 10μM |
Z80471-1-O |
SH-SY5 (Bone Marrow Neuroblastoma Cells) (cluster #1 Of 3), Other |
Other |
77 |
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)
|
-5.07 |
-9.59 |
-433.57 |
5 |
18 |
-5 |
322 |
495.032 |
8 |
↓
|
Mid
Mid (pH 6-8)
|
-5.07 |
-7.3 |
-786.57 |
3 |
18 |
-7 |
327 |
493.016 |
8 |
↓
|
Mid
Mid (pH 6-8)
|
-5.07 |
-6.16 |
-991.09 |
2 |
18 |
-8 |
330 |
492.008 |
8 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
ITPR1-1-E |
Inositol 1,4,5-trisphosphate Receptor Type 1 (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
9 |
0.40 |
Binding ≤ 10μM |
ITPR2-1-E |
Inositol 1,4,5-trisphosphate Receptor Type 2 (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
9 |
0.40 |
Binding ≤ 10μM |
ITPR3-1-E |
Inositol 1,4,5-trisphosphate Receptor Type 3 (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
9 |
0.40 |
Binding ≤ 10μM |
Z50587-2-O |
Homo Sapiens (cluster #2 Of 9), Other |
Other |
3900 |
0.27 |
Functional ≤ 10μM |
Z50592-2-O |
Oryctolagus Cuniculus (cluster #2 Of 8), Other |
Other |
9670 |
0.25 |
Functional ≤ 10μM |
Z80471-1-O |
SH-SY5 (Bone Marrow Neuroblastoma Cells) (cluster #1 Of 3), Other |
Other |
77 |
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)
|
-5.07 |
-9.91 |
-438.18 |
5 |
18 |
-5 |
322 |
495.032 |
8 |
↓
|
Mid
Mid (pH 6-8)
|
-5.07 |
-7.59 |
-789.92 |
3 |
18 |
-7 |
327 |
493.016 |
8 |
↓
|
Lo
Low (pH 4.5-6)
|
-5.07 |
-11.06 |
-288.63 |
6 |
18 |
-4 |
319 |
496.04 |
8 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
ITPR1-1-E |
Inositol 1,4,5-trisphosphate Receptor Type 1 (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
9 |
0.40 |
Binding ≤ 10μM |
ITPR2-1-E |
Inositol 1,4,5-trisphosphate Receptor Type 2 (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
9 |
0.40 |
Binding ≤ 10μM |
ITPR3-1-E |
Inositol 1,4,5-trisphosphate Receptor Type 3 (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
9 |
0.40 |
Binding ≤ 10μM |
Z50587-2-O |
Homo Sapiens (cluster #2 Of 9), Other |
Other |
3900 |
0.27 |
Functional ≤ 10μM |
Z50592-2-O |
Oryctolagus Cuniculus (cluster #2 Of 8), Other |
Other |
9670 |
0.25 |
Functional ≤ 10μM |
Z80471-1-O |
SH-SY5 (Bone Marrow Neuroblastoma Cells) (cluster #1 Of 3), Other |
Other |
77 |
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)
|
-5.07 |
-9.72 |
-436.08 |
5 |
18 |
-5 |
322 |
495.032 |
8 |
↓
|
Mid
Mid (pH 6-8)
|
-5.07 |
-7.43 |
-792.66 |
3 |
18 |
-7 |
327 |
493.016 |
8 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
And 4 More
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
CCNB-1-E |
G2/mitotic-specific Cyclin B (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
320 |
0.41 |
Binding ≤ 10μM
|
CCNB1-2-E |
G2/mitotic-specific Cyclin B1 (cluster #2 Of 2), Eukaryotic |
Eukaryotes |
320 |
0.41 |
Binding ≤ 10μM
|
CCNB2-2-E |
G2/mitotic-specific Cyclin B2 (cluster #2 Of 2), Eukaryotic |
Eukaryotes |
320 |
0.41 |
Binding ≤ 10μM
|
CCNB3-2-E |
G2/mitotic-specific Cyclin B3 (cluster #2 Of 2), Eukaryotic |
Eukaryotes |
320 |
0.41 |
Binding ≤ 10μM
|
CDK1-1-E |
Cyclin-dependent Kinase 1 (cluster #1 Of 4), Eukaryotic |
Eukaryotes |
320 |
0.41 |
Binding ≤ 10μM
|
CDK5-1-E |
Cyclin-dependent Kinase 5 (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
83 |
0.45 |
Binding ≤ 10μM
|
E2AK2-1-E |
Interferon-induced, Double-stranded RNA-activated Protein Kinase (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
600 |
0.40 |
Binding ≤ 10μM |
GSK3A-1-E |
Glycogen Synthase Kinase-3 Alpha (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
5 |
0.53 |
Binding ≤ 10μM
|
GSK3B-1-E |
Glycogen Synthase Kinase-3 Beta (cluster #1 Of 7), Eukaryotic |
Eukaryotes |
5 |
0.53 |
Binding ≤ 10μM
|
Z104294-1-O |
Cyclin-dependent Kinase 5/CDK5 Activator 1 (cluster #1 Of 2), Other |
Other |
83 |
0.45 |
Binding ≤ 10μM
|
Z50425-3-O |
Plasmodium Falciparum (cluster #3 Of 22), Other |
Other |
1995 |
0.36 |
Functional ≤ 10μM
|
Z80156-2-O |
HL-60 (Promyeloblast Leukemia Cells) (cluster #2 Of 12), Other |
Other |
5400 |
0.34 |
Functional ≤ 10μM
|
Z80186-1-O |
K562 (Erythroleukemia Cells) (cluster #1 Of 11), Other |
Other |
1300 |
0.37 |
Functional ≤ 10μM
|
Z80471-2-O |
SH-SY5 (Bone Marrow Neuroblastoma Cells) (cluster #2 Of 3), Other |
Other |
9500 |
0.32 |
Functional ≤ 10μM
|
Z80928-1-O |
HCT-116 (Colon Carcinoma Cells) (cluster #1 Of 9), Other |
Other |
5200 |
0.34 |
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)
|
4.08 |
4.42 |
-9.1 |
3 |
5 |
0 |
81 |
356.179 |
0 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
And 25 More
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
Q862F3-1-E |
Tubulin Alpha Chain (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
1700 |
0.35 |
Binding ≤ 10μM
|
Q862L2-1-E |
Tubulin Alpha-1 Chain (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
1700 |
0.35 |
Binding ≤ 10μM
|
TBA1A-1-E |
Tubulin Alpha-3 Chain (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
530 |
0.38 |
Binding ≤ 10μM
|
TBA4A-1-E |
Tubulin Alpha-1 Chain (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
30 |
0.46 |
Binding ≤ 10μM
|
TBB1-1-E |
Tubulin Beta-1 Chain (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
530 |
0.38 |
Binding ≤ 10μM
|
TBB2B-1-E |
Tubulin Beta Chain (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
2900 |
0.34 |
Binding ≤ 10μM |
Q25270-2-E |
Beta Tubulin (cluster #2 Of 2), Eukaryotic |
Eukaryotes |
2000 |
0.35 |
Functional ≤ 10μM
|
Q862F3-1-E |
Tubulin Alpha Chain (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
660 |
0.38 |
Functional ≤ 10μM
|
Q862L2-1-E |
Tubulin Alpha-1 Chain (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
660 |
0.38 |
Functional ≤ 10μM
|
TBA1A-1-E |
Tubulin Alpha-1 Chain (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
530 |
0.38 |
Functional ≤ 10μM
|
TBA4A-1-E |
Tubulin Alpha-1 Chain (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
4920 |
0.32 |
Functional ≤ 10μM
|
TBB1-1-E |
Tubulin Beta-1 Chain (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
530 |
0.38 |
Functional ≤ 10μM
|
TBB2B-1-E |
Tubulin Beta Chain (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
660 |
0.38 |
Functional ≤ 10μM
|
TBB3-3-E |
Tubulin Beta-3 Chain (cluster #3 Of 3), Eukaryotic |
Eukaryotes |
1400 |
0.36 |
Functional ≤ 10μM
|
TBB4A-3-E |
Tubulin Beta-4 Chain (cluster #3 Of 3), Eukaryotic |
Eukaryotes |
1400 |
0.36 |
Functional ≤ 10μM
|
TBB4B-3-E |
Tubulin Beta-2 Chain (cluster #3 Of 3), Eukaryotic |
Eukaryotes |
1400 |
0.36 |
Functional ≤ 10μM
|
TBB5-1-E |
Tubulin Beta-5 Chain (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
1400 |
0.36 |
Functional ≤ 10μM
|
TBB8-3-E |
Tubulin Beta-8 Chain (cluster #3 Of 3), Eukaryotic |
Eukaryotes |
1400 |
0.36 |
Functional ≤ 10μM
|
Z100495-1-O |
BMEC (Brain Microvessel Endothelial Cells) (cluster #1 Of 1), Other |
Other |
4 |
0.51 |
Functional ≤ 10μM
|
Z100742-1-O |
MeWo (Melanoma Cells) (cluster #1 Of 1), Other |
Other |
4 |
0.51 |
Functional ≤ 10μM
|
Z103203-1-O |
A375 (cluster #1 Of 3), Other |
Other |
2 |
0.53 |
Functional ≤ 10μM |
Z103205-1-O |
A431 (cluster #1 Of 4), Other |
Other |
188 |
0.41 |
Functional ≤ 10μM |
Z103208-1-O |
AU565 (cluster #1 Of 1), Other |
Other |
4 |
0.51 |
Functional ≤ 10μM |
Z103407-2-O |
SW1990 (cluster #2 Of 2), Other |
Other |
250 |
0.40 |
Functional ≤ 10μM
|
Z50591-2-O |
Bos Taurus (cluster #2 Of 2), Other |
Other |
2000 |
0.35 |
Functional ≤ 10μM
|
Z50594-1-O |
Mus Musculus (cluster #1 Of 9), Other |
Other |
18 |
0.47 |
Functional ≤ 10μM
|
Z80002-1-O |
1A9 (Ovarian Adenocarcinoma Cells) (cluster #1 Of 2), Other |
Other |
4 |
0.51 |
Functional ≤ 10μM
|
Z80013-2-O |
A10 (cluster #2 Of 2), Other |
Other |
7 |
0.50 |
Functional ≤ 10μM
|
Z80025-1-O |
ACHN (Renal Adenocarcinoma Cells) (cluster #1 Of 3), Other |
Other |
2 |
0.53 |
Functional ≤ 10μM
|
Z80035-5-O |
B16 (Melanoma Cells) (cluster #5 Of 7), Other |
Other |
5 |
0.51 |
Functional ≤ 10μM
|
Z80064-4-O |
CCRF-CEM (T-cell Leukemia) (cluster #4 Of 9), Other |
Other |
2 |
0.53 |
Functional ≤ 10μM
|
Z80071-2-O |
CEM-0 (T-cell Leukemia) (cluster #2 Of 2), Other |
Other |
2 |
0.53 |
Functional ≤ 10μM
|
Z80099-3-O |
COLO 205 (Colon Adenocarcinoma Cells) (cluster #3 Of 3), Other |
Other |
2756 |
0.34 |
Functional ≤ 10μM
|
Z80120-1-O |
DLD-1 (Colon Adenocarcinoma Cells) (cluster #1 Of 5), Other |
Other |
36 |
0.45 |
Functional ≤ 10μM
|
Z80121-1-O |
DMS-79 (Small Cell Lung Carcinoma Cells) (cluster #1 Of 1), Other |
Other |
124 |
0.42 |
Functional ≤ 10μM
|
Z80125-9-O |
DU-145 (Prostate Carcinoma) (cluster #9 Of 9), Other |
Other |
9 |
0.49 |
Functional ≤ 10μM
|
Z80136-2-O |
FM3A (Breast Carcinoma Cells) (cluster #2 Of 6), Other |
Other |
42 |
0.45 |
Functional ≤ 10μM |
Z80156-1-O |
HL-60 (Promyeloblast Leukemia Cells) (cluster #1 Of 12), Other |
Other |
4 |
0.51 |
Functional ≤ 10μM
|
Z80166-1-O |
HT-29 (Colon Adenocarcinoma Cells) (cluster #1 Of 12), Other |
Other |
94 |
0.43 |
Functional ≤ 10μM |
Z80186-6-O |
K562 (Erythroleukemia Cells) (cluster #6 Of 11), Other |
Other |
5 |
0.51 |
Functional ≤ 10μM |
Z80193-1-O |
L1210 (Lymphocytic Leukemia Cells) (cluster #1 Of 12), Other |
Other |
8 |
0.49 |
Functional ≤ 10μM
|
Z80211-2-O |
LoVo (Colon Adenocarcinoma Cells) (cluster #2 Of 5), Other |
Other |
3 |
0.52 |
Functional ≤ 10μM |
Z80224-1-O |
MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other |
Other |
8 |
0.49 |
Functional ≤ 10μM
|
Z80229-1-O |
MCF7-DOX (Breast Carcinoma Cells) (cluster #1 Of 1), Other |
Other |
2 |
0.53 |
Functional ≤ 10μM
|
Z80254-1-O |
MES-SA (Uterine Sarcoma Cells) (cluster #1 Of 2), Other |
Other |
13 |
0.48 |
Functional ≤ 10μM
|
Z80255-2-O |
MES-SA/DxS (Uterine Sarcoma Cells) (cluster #2 Of 2), Other |
Other |
5 |
0.51 |
Functional ≤ 10μM
|
Z80269-1-O |
MKN-45 (Gastric Adenocarcinoma Cells) (cluster #1 Of 3), Other |
Other |
82 |
0.43 |
Functional ≤ 10μM
|
Z80284-3-O |
MOLT-3 (T-lymphoblastic Leukemia Cells) (cluster #3 Of 3), Other |
Other |
9 |
0.49 |
Functional ≤ 10μM
|
Z80285-2-O |
MOLT-4 (Acute T-lymphoblastic Leukemia Cells) (cluster #2 Of 4), Other |
Other |
16 |
0.47 |
Functional ≤ 10μM
|
Z80353-1-O |
OVCAR (cluster #1 Of 1), Other |
Other |
3 |
0.52 |
Functional ≤ 10μM
|
Z80362-1-O |
P388 (Lymphoma Cells) (cluster #1 Of 8), Other |
Other |
3 |
0.52 |
Functional ≤ 10μM
|
Z80390-1-O |
PC-3 (Prostate Carcinoma Cells) (cluster #1 Of 10), Other |
Other |
5400 |
0.32 |
Functional ≤ 10μM
|
Z80471-3-O |
SH-SY5 (Bone Marrow Neuroblastoma Cells) (cluster #3 Of 3), Other |
Other |
6 |
0.50 |
Functional ≤ 10μM
|
Z80485-3-O |
SK-MEL-28 (Melanoma Cells) (cluster #3 Of 6), Other |
Other |
3 |
0.52 |
Functional ≤ 10μM
|
Z80493-2-O |
SK-OV-3 (Ovarian Carcinoma Cells) (cluster #2 Of 6), Other |
Other |
6 |
0.50 |
Functional ≤ 10μM |
Z80555-1-O |
TSGH (cluster #1 Of 1), Other |
Other |
45 |
0.45 |
Functional ≤ 10μM
|
Z80682-7-O |
A549 (Lung Carcinoma Cells) (cluster #7 Of 11), Other |
Other |
8 |
0.49 |
Functional ≤ 10μM
|
Z80697-3-O |
Bel-7402 (Hepatoma Cells) (cluster #3 Of 3), Other |
Other |
10 |
0.49 |
Functional ≤ 10μM
|
Z80711-1-O |
NCI/ADR-RES (Breast Carcinoma Cells) (cluster #1 Of 2), Other |
Other |
2 |
0.53 |
Functional ≤ 10μM
|
Z80792-1-O |
Colon 26 (Colon Adenocarcinoma Cells) (cluster #1 Of 2), Other |
Other |
9 |
0.49 |
Functional ≤ 10μM
|
Z80798-1-O |
CPT30 Cell Line (cluster #1 Of 1), Other |
Other |
7 |
0.50 |
Functional ≤ 10μM
|
Z80847-3-O |
FaDu (Pharyngeal Carcinoma Cells) (cluster #3 Of 3), Other |
Other |
2 |
0.53 |
Functional ≤ 10μM
|
Z80852-2-O |
A-431 (Epidermoid Carcinoma Cells) (cluster #2 Of 3), Other |
Other |
4 |
0.51 |
Functional ≤ 10μM
|
Z80874-2-O |
CEM (T-cell Leukemia) (cluster #2 Of 7), Other |
Other |
12 |
0.48 |
Functional ≤ 10μM
|
Z80896-1-O |
NCI-H69 (Small Cell Lung Carcinoma Cells) (cluster #1 Of 1), Other |
Other |
2 |
0.53 |
Functional ≤ 10μM
|
Z80900-1-O |
HA22T Cell Line (cluster #1 Of 1), Other |
Other |
2708 |
0.34 |
Functional ≤ 10μM
|
Z80928-6-O |
HCT-116 (Colon Carcinoma Cells) (cluster #6 Of 9), Other |
Other |
6 |
0.50 |
Functional ≤ 10μM
|
Z80967-2-O |
Hone-1 Cell Line (cluster #2 Of 2), Other |
Other |
7 |
0.50 |
Functional ≤ 10μM
|
Z81001-1-O |
TSGH 9201 (Gastric Carcinoma Cells) (cluster #1 Of 1), Other |
Other |
38 |
0.45 |
Functional ≤ 10μM
|
Z81020-3-O |
HepG2 (Hepatoblastoma Cells) (cluster #3 Of 8), Other |
Other |
6 |
0.50 |
Functional ≤ 10μM
|
Z81024-5-O |
NCI-H460 (Non-small Cell Lung Carcinoma) (cluster #5 Of 8), Other |
Other |
3 |
0.52 |
Functional ≤ 10μM
|
Z81034-3-O |
A2780 (Ovarian Carcinoma Cells) (cluster #3 Of 10), Other |
Other |
2 |
0.53 |
Functional ≤ 10μM
|
Z81057-1-O |
HUVEC (Umbilical Vein Endothelial Cells) (cluster #1 Of 4), Other |
Other |
5 |
0.51 |
Functional ≤ 10μM
|
Z81065-3-O |
IGROV-1 (Ovarian Adenocarcinoma Cells) (cluster #3 Of 3), Other |
Other |
10 |
0.49 |
Functional ≤ 10μM
|
Z81072-1-O |
Jurkat (Acute Leukemic T-cells) (cluster #1 Of 10), Other |
Other |
5 |
0.51 |
Functional ≤ 10μM |
Z81115-1-O |
KB (Squamous Cell Carcinoma) (cluster #1 Of 6), Other |
Other |
10 |
0.49 |
Functional ≤ 10μM
|
Z81233-2-O |
M21 (Melanoma Cells) (cluster #2 Of 2), Other |
Other |
4 |
0.51 |
Functional ≤ 10μM |
Z81245-1-O |
MDA-MB-435 (Breast Carcinoma Cells) (cluster #1 Of 6), Other |
Other |
3 |
0.52 |
Functional ≤ 10μM |
Z81247-2-O |
HeLa (Cervical Adenocarcinoma Cells) (cluster #2 Of 9), Other |
Other |
4 |
0.51 |
Functional ≤ 10μM |
Z81252-7-O |
MDA-MB-231 (Breast Adenocarcinoma Cells) (cluster #7 Of 11), Other |
Other |
43 |
0.45 |
Functional ≤ 10μM |
Z81331-6-O |
SW-620 (Colon Adenocarcinoma Cells) (cluster #6 Of 6), Other |
Other |
23 |
0.46 |
Functional ≤ 10μM
|
Z81335-2-O |
HCT-15 (Colon Adenocarcinoma Cells) (cluster #2 Of 5), Other |
Other |
3 |
0.52 |
Functional ≤ 10μM
|
Z100495-1-O |
BMEC (Brain Microvessel Endothelial Cells) (cluster #1 Of 1), Other |
Other |
4 |
0.51 |
ADME/T ≤ 10μM
|
Z80013-2-O |
A10 (cluster #2 Of 2), Other |
Other |
23 |
0.46 |
ADME/T ≤ 10μM
|
Z80390-1-O |
PC-3 (Prostate Carcinoma Cells) (cluster #1 Of 2), Other |
Other |
3 |
0.52 |
ADME/T ≤ 10μM
|
Z80608-1-O |
ZR-75-1 (Breast Carcinoma Cells) (cluster #1 Of 1), Other |
Other |
0 |
0.00 |
ADME/T ≤ 10μM
|
Z80874-1-O |
CEM (T-cell Leukemia) (cluster #1 Of 4), Other |
Other |
2 |
0.53 |
ADME/T ≤ 10μM
|
Z80928-1-O |
HCT-116 (Colon Carcinoma Cells) (cluster #1 Of 2), Other |
Other |
0 |
0.00 |
ADME/T ≤ 10μM
|
Z81057-2-O |
HUVEC (Umbilical Vein Endothelial Cells) (cluster #2 Of 5), Other |
Other |
5 |
0.51 |
ADME/T ≤ 10μM
|
Z81247-1-O |
HeLa (Cervical Adenocarcinoma Cells) (cluster #1 Of 3), Other |
Other |
3 |
0.52 |
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)
|
3.47 |
5.32 |
-10.67 |
1 |
5 |
0 |
57 |
316.353 |
6 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Popular Name:
[(1R,2S,3S,4S,5R,6R)-2,3,6-trihydroxy-4,5-diphosphonooxy-cyclohexyl]
[(1R,2S,3S,4S,5R,6R)-2,3,6-trihy…
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Vendors
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
IP3KA-1-E |
Inositol-trisphosphate 3-kinase A (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
6300 |
0.30 |
Binding ≤ 10μM
|
IP3KB-1-E |
Inositol-trisphosphate 3-kinase B (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
3550 |
0.32 |
Binding ≤ 10μM |
IP3KC-1-E |
Inositol 1,4,5-trisphosphate 3 Kinase C (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
3550 |
0.32 |
Binding ≤ 10μM |
ITPR1-1-E |
Inositol 1,4,5-trisphosphate Receptor Type 1 (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
2 |
0.51 |
Binding ≤ 10μM
|
ITPR1-1-E |
Inositol 1,4,5-trisphosphate Receptor Type 1 (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
6 |
0.48 |
Binding ≤ 10μM |
ITPR2-1-E |
Inositol 1,4,5-trisphosphate Receptor Type 2 (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
2 |
0.51 |
Binding ≤ 10μM
|
ITPR2-1-E |
Inositol 1,4,5-trisphosphate Receptor Type 2 (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
6 |
0.48 |
Binding ≤ 10μM |
ITPR3-1-E |
Inositol 1,4,5-trisphosphate Receptor Type 3 (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
2 |
0.51 |
Binding ≤ 10μM
|
ITPR3-1-E |
Inositol 1,4,5-trisphosphate Receptor Type 3 (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
6 |
0.48 |
Binding ≤ 10μM |
P79248-1-E |
Type 1 InsP3 Receptor Isoform S2 (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
20 |
0.45 |
Binding ≤ 10μM |
PLCL1-1-E |
Inositol 1,4,5-trisphosphate Binding Protein (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
40 |
0.43 |
Binding ≤ 10μM |
Z50587-2-O |
Homo Sapiens (cluster #2 Of 9), Other |
Other |
120 |
0.40 |
Functional ≤ 10μM
|
Z50592-2-O |
Oryctolagus Cuniculus (cluster #2 Of 8), Other |
Other |
400 |
0.37 |
Functional ≤ 10μM |
Z50597-4-O |
Rattus Norvegicus (cluster #4 Of 12), Other |
Other |
90 |
0.41 |
Functional ≤ 10μM |
Z80193-3-O |
L1210 (Lymphocytic Leukemia Cells) (cluster #3 Of 12), Other |
Other |
740 |
0.36 |
Functional ≤ 10μM
|
Z80419-2-O |
RBL-1 (Basophilic Leukemia Cells) (cluster #2 Of 2), Other |
Other |
4300 |
0.31 |
Functional ≤ 10μM
|
Z80471-1-O |
SH-SY5 (Bone Marrow Neuroblastoma Cells) (cluster #1 Of 3), Other |
Other |
52 |
0.42 |
Functional ≤ 10μM
|
Z81205-1-O |
Lvec Cell Line (cluster #1 Of 1), Other |
Other |
247 |
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)
|
-4.71 |
-7.85 |
-481.15 |
4 |
15 |
-5 |
275 |
415.053 |
6 |
↓
|
Mid
Mid (pH 6-8)
|
-4.71 |
-7.85 |
-481.58 |
4 |
15 |
-5 |
275 |
415.053 |
6 |
↓
|
Mid
Mid (pH 6-8)
|
-4.71 |
-7.85 |
-450.13 |
4 |
15 |
-5 |
275 |
415.053 |
6 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
IP3KA-1-E |
Inositol-trisphosphate 3-kinase A (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
6300 |
0.30 |
Binding ≤ 10μM
|
IP3KB-1-E |
Inositol-trisphosphate 3-kinase B (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
3550 |
0.32 |
Binding ≤ 10μM |
IP3KC-1-E |
Inositol 1,4,5-trisphosphate 3 Kinase C (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
3550 |
0.32 |
Binding ≤ 10μM |
ITPR1-1-E |
Inositol 1,4,5-trisphosphate Receptor Type 1 (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
2 |
0.51 |
Binding ≤ 10μM
|
ITPR1-1-E |
Inositol 1,4,5-trisphosphate Receptor Type 1 (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
6 |
0.48 |
Binding ≤ 10μM |
ITPR2-1-E |
Inositol 1,4,5-trisphosphate Receptor Type 2 (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
2 |
0.51 |
Binding ≤ 10μM
|
ITPR2-1-E |
Inositol 1,4,5-trisphosphate Receptor Type 2 (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
6 |
0.48 |
Binding ≤ 10μM |
ITPR3-1-E |
Inositol 1,4,5-trisphosphate Receptor Type 3 (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
2 |
0.51 |
Binding ≤ 10μM
|
ITPR3-1-E |
Inositol 1,4,5-trisphosphate Receptor Type 3 (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
6 |
0.48 |
Binding ≤ 10μM |
P79248-1-E |
Type 1 InsP3 Receptor Isoform S2 (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
20 |
0.45 |
Binding ≤ 10μM |
PLCL1-1-E |
Inositol 1,4,5-trisphosphate Binding Protein (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
40 |
0.43 |
Binding ≤ 10μM |
Z50587-2-O |
Homo Sapiens (cluster #2 Of 9), Other |
Other |
120 |
0.40 |
Functional ≤ 10μM
|
Z50592-2-O |
Oryctolagus Cuniculus (cluster #2 Of 8), Other |
Other |
400 |
0.37 |
Functional ≤ 10μM |
Z50597-4-O |
Rattus Norvegicus (cluster #4 Of 12), Other |
Other |
90 |
0.41 |
Functional ≤ 10μM |
Z80193-3-O |
L1210 (Lymphocytic Leukemia Cells) (cluster #3 Of 12), Other |
Other |
740 |
0.36 |
Functional ≤ 10μM
|
Z80419-2-O |
RBL-1 (Basophilic Leukemia Cells) (cluster #2 Of 2), Other |
Other |
4300 |
0.31 |
Functional ≤ 10μM
|
Z80471-1-O |
SH-SY5 (Bone Marrow Neuroblastoma Cells) (cluster #1 Of 3), Other |
Other |
52 |
0.42 |
Functional ≤ 10μM
|
Z81205-1-O |
Lvec Cell Line (cluster #1 Of 1), Other |
Other |
247 |
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)
|
-4.71 |
-7.28 |
-483.55 |
4 |
15 |
-5 |
275 |
415.053 |
6 |
↓
|
Mid
Mid (pH 6-8)
|
-4.71 |
-7.28 |
-484.19 |
4 |
15 |
-5 |
275 |
415.053 |
6 |
↓
|
Mid
Mid (pH 6-8)
|
-4.71 |
-7.28 |
-448.71 |
4 |
15 |
-5 |
275 |
415.053 |
6 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
IP3KA-1-E |
Inositol-trisphosphate 3-kinase A (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
6300 |
0.30 |
Binding ≤ 10μM
|
IP3KB-1-E |
Inositol-trisphosphate 3-kinase B (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
3550 |
0.32 |
Binding ≤ 10μM |
IP3KC-1-E |
Inositol 1,4,5-trisphosphate 3 Kinase C (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
3550 |
0.32 |
Binding ≤ 10μM |
ITPR1-1-E |
Inositol 1,4,5-trisphosphate Receptor Type 1 (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
2 |
0.51 |
Binding ≤ 10μM
|
ITPR1-1-E |
Inositol 1,4,5-trisphosphate Receptor Type 1 (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
6 |
0.48 |
Binding ≤ 10μM |
ITPR2-1-E |
Inositol 1,4,5-trisphosphate Receptor Type 2 (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
2 |
0.51 |
Binding ≤ 10μM
|
ITPR2-1-E |
Inositol 1,4,5-trisphosphate Receptor Type 2 (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
6 |
0.48 |
Binding ≤ 10μM |
ITPR3-1-E |
Inositol 1,4,5-trisphosphate Receptor Type 3 (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
2 |
0.51 |
Binding ≤ 10μM
|
ITPR3-1-E |
Inositol 1,4,5-trisphosphate Receptor Type 3 (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
6 |
0.48 |
Binding ≤ 10μM |
P79248-1-E |
Type 1 InsP3 Receptor Isoform S2 (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
20 |
0.45 |
Binding ≤ 10μM |
PLCL1-1-E |
Inositol 1,4,5-trisphosphate Binding Protein (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
40 |
0.43 |
Binding ≤ 10μM |
Z50587-2-O |
Homo Sapiens (cluster #2 Of 9), Other |
Other |
120 |
0.40 |
Functional ≤ 10μM
|
Z50592-2-O |
Oryctolagus Cuniculus (cluster #2 Of 8), Other |
Other |
400 |
0.37 |
Functional ≤ 10μM |
Z50597-4-O |
Rattus Norvegicus (cluster #4 Of 12), Other |
Other |
90 |
0.41 |
Functional ≤ 10μM |
Z80193-3-O |
L1210 (Lymphocytic Leukemia Cells) (cluster #3 Of 12), Other |
Other |
740 |
0.36 |
Functional ≤ 10μM
|
Z80419-2-O |
RBL-1 (Basophilic Leukemia Cells) (cluster #2 Of 2), Other |
Other |
4300 |
0.31 |
Functional ≤ 10μM
|
Z80471-1-O |
SH-SY5 (Bone Marrow Neuroblastoma Cells) (cluster #1 Of 3), Other |
Other |
52 |
0.42 |
Functional ≤ 10μM
|
Z81205-1-O |
Lvec Cell Line (cluster #1 Of 1), Other |
Other |
247 |
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)
|
-4.71 |
-7.82 |
-466.23 |
4 |
15 |
-5 |
275 |
415.053 |
6 |
↓
|
Mid
Mid (pH 6-8)
|
-4.71 |
-7.82 |
-447.76 |
4 |
15 |
-5 |
275 |
415.053 |
6 |
↓
|
Mid
Mid (pH 6-8)
|
-4.71 |
-7.82 |
-484.1 |
4 |
15 |
-5 |
275 |
415.053 |
6 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
IP3KA-1-E |
Inositol-trisphosphate 3-kinase A (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
6300 |
0.30 |
Binding ≤ 10μM
|
IP3KB-1-E |
Inositol-trisphosphate 3-kinase B (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
3550 |
0.32 |
Binding ≤ 10μM |
IP3KC-1-E |
Inositol 1,4,5-trisphosphate 3 Kinase C (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
3550 |
0.32 |
Binding ≤ 10μM |
ITPR1-1-E |
Inositol 1,4,5-trisphosphate Receptor Type 1 (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
2 |
0.51 |
Binding ≤ 10μM
|
ITPR1-1-E |
Inositol 1,4,5-trisphosphate Receptor Type 1 (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
6 |
0.48 |
Binding ≤ 10μM |
ITPR2-1-E |
Inositol 1,4,5-trisphosphate Receptor Type 2 (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
2 |
0.51 |
Binding ≤ 10μM
|
ITPR2-1-E |
Inositol 1,4,5-trisphosphate Receptor Type 2 (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
6 |
0.48 |
Binding ≤ 10μM |
ITPR3-1-E |
Inositol 1,4,5-trisphosphate Receptor Type 3 (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
2 |
0.51 |
Binding ≤ 10μM
|
ITPR3-1-E |
Inositol 1,4,5-trisphosphate Receptor Type 3 (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
6 |
0.48 |
Binding ≤ 10μM |
P79248-1-E |
Type 1 InsP3 Receptor Isoform S2 (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
20 |
0.45 |
Binding ≤ 10μM |
PLCL1-1-E |
Inositol 1,4,5-trisphosphate Binding Protein (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
40 |
0.43 |
Binding ≤ 10μM |
Z50587-2-O |
Homo Sapiens (cluster #2 Of 9), Other |
Other |
120 |
0.40 |
Functional ≤ 10μM
|
Z50592-2-O |
Oryctolagus Cuniculus (cluster #2 Of 8), Other |
Other |
400 |
0.37 |
Functional ≤ 10μM |
Z50597-4-O |
Rattus Norvegicus (cluster #4 Of 12), Other |
Other |
90 |
0.41 |
Functional ≤ 10μM |
Z80193-3-O |
L1210 (Lymphocytic Leukemia Cells) (cluster #3 Of 12), Other |
Other |
740 |
0.36 |
Functional ≤ 10μM
|
Z80419-2-O |
RBL-1 (Basophilic Leukemia Cells) (cluster #2 Of 2), Other |
Other |
4300 |
0.31 |
Functional ≤ 10μM
|
Z80471-1-O |
SH-SY5 (Bone Marrow Neuroblastoma Cells) (cluster #1 Of 3), Other |
Other |
52 |
0.42 |
Functional ≤ 10μM
|
Z81205-1-O |
Lvec Cell Line (cluster #1 Of 1), Other |
Other |
247 |
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)
|
-4.71 |
-8.3 |
-466.15 |
4 |
15 |
-5 |
275 |
415.053 |
6 |
↓
|
Mid
Mid (pH 6-8)
|
-4.71 |
-8.3 |
-448.27 |
4 |
15 |
-5 |
275 |
415.053 |
6 |
↓
|
Mid
Mid (pH 6-8)
|
-4.71 |
-7.16 |
-627.03 |
3 |
15 |
-6 |
278 |
414.045 |
6 |
↓
|
|