|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
B2CL1-1-E |
Apoptosis Regulator Bcl-X (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
630 |
0.24 |
Binding ≤ 10μM
|
B2LA1-1-E |
Bcl-2-related Protein A1 (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
2170 |
0.22 |
Binding ≤ 10μM
|
BCL2-1-E |
Apoptosis Regulator Bcl-2 (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
370 |
0.25 |
Binding ≤ 10μM
|
MCL1-1-E |
Induced Myeloid Leukemia Cell Differentiation Protein Mcl-1 (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
540 |
0.24 |
Binding ≤ 10μM
|
Z80390-1-O |
PC-3 (Prostate Carcinoma Cells) (cluster #1 Of 10), Other |
Other |
1460 |
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)
|
4.21 |
5.79 |
-51.8 |
3 |
8 |
-1 |
152 |
489.5 |
3 |
↓
|
Mid
Mid (pH 6-8)
|
4.21 |
6.59 |
-87.22 |
2 |
8 |
-2 |
155 |
488.492 |
3 |
↓
|
Mid
Mid (pH 6-8)
|
4.21 |
5.67 |
-44.87 |
3 |
8 |
-1 |
152 |
489.5 |
3 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
B2CL1-1-E |
Apoptosis Regulator Bcl-X (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
6580 |
0.18 |
Binding ≤ 10μM
|
BCL2-1-E |
Apoptosis Regulator Bcl-2 (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
700 |
0.21 |
Binding ≤ 10μM
|
MCL1-1-E |
Induced Myeloid Leukemia Cell Differentiation Protein Mcl-1 (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
260 |
0.22 |
Binding ≤ 10μM
|
BCL2-1-E |
Apoptosis Regulator Bcl-2 (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
200 |
0.23 |
Functional ≤ 10μM
|
Z80390-1-O |
PC-3 (Prostate Carcinoma Cells) (cluster #1 Of 10), Other |
Other |
200 |
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)
|
7.96 |
10.32 |
-26.18 |
4 |
7 |
0 |
124 |
573.711 |
8 |
↓
|
Hi
High (pH 8-9.5)
|
7.96 |
11.28 |
-68.52 |
3 |
7 |
-1 |
127 |
572.703 |
8 |
↓
|
|
|
|
|
Analogs
-
5835087
-
-
5835550
-
-
1227906
-
Draw
Identity
99%
90%
80%
70%
Vendors
And 6 More
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
B2CL1-1-E |
Apoptosis Regulator Bcl-X (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
8700 |
0.32 |
Binding ≤ 10μM
|
BCL2-1-E |
Apoptosis Regulator Bcl-2 (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
2400 |
0.36 |
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)
|
3.06 |
11.36 |
-52.69 |
0 |
4 |
-1 |
62 |
399.311 |
4 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
B2CL1-1-E |
Apoptosis Regulator Bcl-X (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
652 |
0.22 |
Binding ≤ 10μM
|
BCL2-1-E |
Apoptosis Regulator Bcl-2 (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
192 |
0.24 |
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)
|
5.57 |
10.53 |
-58.63 |
1 |
9 |
-1 |
131 |
567.713 |
10 |
↓
|
Lo
Low (pH 4.5-6)
|
5.57 |
10.78 |
-48.83 |
3 |
9 |
1 |
129 |
569.729 |
10 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
And 28 More
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
ALDR-4-E |
Aldose Reductase (cluster #4 Of 5), Eukaryotic |
Eukaryotes |
500 |
0.23 |
Binding ≤ 10μM
|
B2CL1-1-E |
Apoptosis Regulator Bcl-X (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
540 |
0.23 |
Binding ≤ 10μM
|
BAD-1-E |
Bcl2-antagonist Of Cell Death (BAD) (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
1710 |
0.21 |
Binding ≤ 10μM
|
BCL2-1-E |
Apoptosis Regulator Bcl-2 (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
500 |
0.23 |
Binding ≤ 10μM
|
MCL1-1-E |
Induced Myeloid Leukemia Cell Differentiation Protein Mcl-1 (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
6543 |
0.19 |
Binding ≤ 10μM
|
MDHC-1-E |
Malate Dehydrogenase Cytoplasmic (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
5800 |
0.19 |
Binding ≤ 10μM
|
MDHM-2-E |
Malate Dehydrogenase, Mitochondrial (cluster #2 Of 2), Eukaryotic |
Eukaryotes |
2800 |
0.20 |
Binding ≤ 10μM
|
Q0PJ46-1-E |
Lactate Dehydrogenase (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
2640 |
0.21 |
Binding ≤ 10μM
|
Q6VVP7-1-E |
Malate Dehydrogenase (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
2030 |
0.21 |
Binding ≤ 10μM
|
Z100733-1-O |
CT26 (Colon Carcinoma Cells) (cluster #1 Of 1), Other |
Other |
2210 |
0.21 |
Functional ≤ 10μM
|
Z50425-3-O |
Plasmodium Falciparum (cluster #3 Of 22), Other |
Other |
7000 |
0.19 |
Functional ≤ 10μM
|
Z80390-1-O |
PC-3 (Prostate Carcinoma Cells) (cluster #1 Of 10), Other |
Other |
9140 |
0.19 |
Functional ≤ 10μM
|
Z80608-1-O |
ZR-75-1 (Breast Carcinoma Cells) (cluster #1 Of 4), Other |
Other |
8400 |
0.19 |
Functional ≤ 10μM
|
Z80682-1-O |
A549 (Lung Carcinoma Cells) (cluster #1 Of 11), Other |
Other |
1320 |
0.22 |
Functional ≤ 10μM
|
Z80928-6-O |
HCT-116 (Colon Carcinoma Cells) (cluster #6 Of 9), Other |
Other |
3330 |
0.20 |
Functional ≤ 10μM
|
Z81252-3-O |
MDA-MB-231 (Breast Adenocarcinoma Cells) (cluster #3 Of 11), Other |
Other |
3700 |
0.20 |
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)
|
6.57 |
5.14 |
-19.48 |
6 |
8 |
0 |
156 |
518.562 |
5 |
↓
|
Hi
High (pH 8-9.5)
|
6.57 |
6.21 |
-32.82 |
5 |
8 |
0 |
158 |
517.554 |
5 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
B2CL1-1-E |
Apoptosis Regulator Bcl-X (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
3700 |
0.22 |
Binding ≤ 10μM
|
MCL1-1-E |
Induced Myeloid Leukemia Cell Differentiation Protein Mcl-1 (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
2600 |
0.23 |
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)
|
6.68 |
-5.48 |
-14.86 |
6 |
6 |
0 |
121 |
462.542 |
3 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
And 18 More
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
B2CL1-1-E |
Apoptosis Regulator Bcl-X (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
2200 |
0.50 |
Binding ≤ 10μM
|
Q7ZJM1-1-V |
Human Immunodeficiency Virus Type 1 Integrase (cluster #1 Of 6), Viral |
Viruses |
2100 |
0.50 |
Binding ≤ 10μM
|
Z81247-2-O |
HeLa (Cervical Adenocarcinoma Cells) (cluster #2 Of 9), Other |
Other |
6500 |
0.45 |
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)
|
1.38 |
-1.18 |
-18.01 |
4 |
5 |
0 |
98 |
220.18 |
0 |
↓
|
Ref
Reference (pH 7)
|
0.69 |
-1.6 |
-19.3 |
4 |
5 |
0 |
98 |
220.18 |
0 |
↓
|
Mid
Mid (pH 6-8)
|
0.69 |
-0.74 |
-54.35 |
3 |
5 |
-1 |
101 |
219.172 |
0 |
↓
|
|