|
Analogs
-
27394
-
-
593458
-
Draw
Identity
99%
90%
80%
70%
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
GBRA1-1-E |
GABA Receptor Alpha-1 Subunit (cluster #1 Of 8), Eukaryotic |
Eukaryotes |
1 |
0.47 |
Binding ≤ 10μM
|
GBRA3-1-E |
GABA Receptor Alpha-3 Subunit (cluster #1 Of 8), Eukaryotic |
Eukaryotes |
0 |
0.00 |
Binding ≤ 10μM
|
GBRA5-1-E |
GABA Receptor Alpha-5 Subunit (cluster #1 Of 8), Eukaryotic |
Eukaryotes |
0 |
0.00 |
Binding ≤ 10μM
|
GBRB3-1-E |
GABA Receptor Beta-3 Subunit (cluster #1 Of 6), Eukaryotic |
Eukaryotes |
1 |
0.47 |
Binding ≤ 10μM
|
GBRG2-1-E |
GABA Receptor Gamma-2 Subunit (cluster #1 Of 7), Eukaryotic |
Eukaryotes |
1 |
0.47 |
Binding ≤ 10μM
|
ChEMBL Target Annotations
Uniprot |
Swissprot |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
GBRA1_HUMAN |
P14867
|
GABA Receptor Alpha-1 Subunit, Human |
0.66 |
0.48 |
Binding ≤ 1μM
|
GBRA3_HUMAN |
P34903
|
GABA Receptor Alpha-3 Subunit, Human |
0.33 |
0.49 |
Binding ≤ 1μM
|
GBRA5_HUMAN |
P31644
|
GABA Receptor Alpha-5 Subunit, Human |
0.21 |
0.50 |
Binding ≤ 1μM
|
GBRB3_HUMAN |
P28472
|
GABA Receptor Beta-3 Subunit, Human |
0.21 |
0.50 |
Binding ≤ 1μM
|
GBRG2_HUMAN |
P18507
|
GABA Receptor Gamma-2 Subunit, Human |
0.21 |
0.50 |
Binding ≤ 1μM
|
GBRA1_HUMAN |
P14867
|
GABA Receptor Alpha-1 Subunit, Human |
0.66 |
0.48 |
Binding ≤ 10μM
|
GBRA3_HUMAN |
P34903
|
GABA Receptor Alpha-3 Subunit, Human |
0.33 |
0.49 |
Binding ≤ 10μM
|
GBRA5_HUMAN |
P31644
|
GABA Receptor Alpha-5 Subunit, Human |
0.21 |
0.50 |
Binding ≤ 10μM
|
GBRB3_HUMAN |
P28472
|
GABA Receptor Beta-3 Subunit, Human |
0.21 |
0.50 |
Binding ≤ 10μM
|
GBRG2_HUMAN |
P18507
|
GABA Receptor Gamma-2 Subunit, Human |
0.21 |
0.50 |
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)
|
4.88 |
13.62 |
-15.15 |
0 |
4 |
0 |
54 |
364.33 |
3 |
↓
|
Mid
Mid (pH 6-8)
|
4.88 |
14.11 |
-40.07 |
1 |
4 |
1 |
55 |
365.338 |
3 |
↓
|
|
|
Analogs
-
594836
-
Draw
Identity
99%
90%
80%
70%
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
GBRA1-1-E |
GABA Receptor Alpha-1 Subunit (cluster #1 Of 8), Eukaryotic |
Eukaryotes |
3 |
0.43 |
Binding ≤ 10μM
|
GBRA3-1-E |
GABA Receptor Alpha-3 Subunit (cluster #1 Of 8), Eukaryotic |
Eukaryotes |
3 |
0.43 |
Binding ≤ 10μM
|
GBRA5-1-E |
GABA Receptor Alpha-5 Subunit (cluster #1 Of 8), Eukaryotic |
Eukaryotes |
1 |
0.45 |
Binding ≤ 10μM
|
GBRB3-1-E |
GABA Receptor Beta-3 Subunit (cluster #1 Of 6), Eukaryotic |
Eukaryotes |
3 |
0.43 |
Binding ≤ 10μM
|
GBRG2-1-E |
GABA Receptor Gamma-2 Subunit (cluster #1 Of 7), Eukaryotic |
Eukaryotes |
3 |
0.43 |
Binding ≤ 10μM
|
ChEMBL Target Annotations
Uniprot |
Swissprot |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
GBRA1_HUMAN |
P14867
|
GABA Receptor Alpha-1 Subunit, Human |
2.7 |
0.43 |
Binding ≤ 1μM
|
GBRA3_HUMAN |
P34903
|
GABA Receptor Alpha-3 Subunit, Human |
2.6 |
0.43 |
Binding ≤ 1μM
|
GBRA5_HUMAN |
P31644
|
GABA Receptor Alpha-5 Subunit, Human |
0.94 |
0.45 |
Binding ≤ 1μM
|
GBRB3_HUMAN |
P28472
|
GABA Receptor Beta-3 Subunit, Human |
0.94 |
0.45 |
Binding ≤ 1μM
|
GBRG2_HUMAN |
P18507
|
GABA Receptor Gamma-2 Subunit, Human |
0.94 |
0.45 |
Binding ≤ 1μM
|
GBRA1_HUMAN |
P14867
|
GABA Receptor Alpha-1 Subunit, Human |
2.7 |
0.43 |
Binding ≤ 10μM
|
GBRA3_HUMAN |
P34903
|
GABA Receptor Alpha-3 Subunit, Human |
2.6 |
0.43 |
Binding ≤ 10μM
|
GBRA5_HUMAN |
P31644
|
GABA Receptor Alpha-5 Subunit, Human |
0.94 |
0.45 |
Binding ≤ 10μM
|
GBRB3_HUMAN |
P28472
|
GABA Receptor Beta-3 Subunit, Human |
0.94 |
0.45 |
Binding ≤ 10μM
|
GBRG2_HUMAN |
P18507
|
GABA Receptor Gamma-2 Subunit, Human |
0.94 |
0.45 |
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)
|
4.97 |
13.9 |
-19.97 |
0 |
4 |
0 |
54 |
382.32 |
3 |
↓
|
Mid
Mid (pH 6-8)
|
4.97 |
14.39 |
-34.06 |
1 |
4 |
1 |
55 |
383.328 |
3 |
↓
|
|
|
Analogs
-
593458
-
-
594836
-
Draw
Identity
99%
90%
80%
70%
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
GBRA1-1-E |
GABA Receptor Alpha-1 Subunit (cluster #1 Of 8), Eukaryotic |
Eukaryotes |
1 |
0.45 |
Binding ≤ 10μM
|
GBRA2-1-E |
GABA Receptor Alpha-2 Subunit (cluster #1 Of 8), Eukaryotic |
Eukaryotes |
1 |
0.45 |
Binding ≤ 10μM
|
GBRA3-1-E |
GABA Receptor Alpha-3 Subunit (cluster #1 Of 8), Eukaryotic |
Eukaryotes |
0 |
0.00 |
Binding ≤ 10μM
|
GBRA5-1-E |
GABA Receptor Alpha-5 Subunit (cluster #1 Of 8), Eukaryotic |
Eukaryotes |
0 |
0.00 |
Binding ≤ 10μM
|
GBRB3-1-E |
GABA Receptor Beta-3 Subunit (cluster #1 Of 6), Eukaryotic |
Eukaryotes |
1 |
0.45 |
Binding ≤ 10μM
|
GBRG2-1-E |
GABA Receptor Gamma-2 Subunit (cluster #1 Of 7), Eukaryotic |
Eukaryotes |
1 |
0.45 |
Binding ≤ 10μM
|
ChEMBL Target Annotations
Uniprot |
Swissprot |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
GBRA1_HUMAN |
P14867
|
GABA Receptor Alpha-1 Subunit, Human |
0.5 |
0.47 |
Binding ≤ 1μM
|
GBRA2_HUMAN |
P47869
|
GABA Receptor Alpha-2 Subunit, Human |
0.52 |
0.46 |
Binding ≤ 1μM
|
GBRA3_HUMAN |
P34903
|
GABA Receptor Alpha-3 Subunit, Human |
0.34 |
0.47 |
Binding ≤ 1μM
|
GBRA5_HUMAN |
P31644
|
GABA Receptor Alpha-5 Subunit, Human |
0.2 |
0.48 |
Binding ≤ 1μM
|
GBRB3_HUMAN |
P28472
|
GABA Receptor Beta-3 Subunit, Human |
0.2 |
0.48 |
Binding ≤ 1μM
|
GBRG2_HUMAN |
P18507
|
GABA Receptor Gamma-2 Subunit, Human |
0.2 |
0.48 |
Binding ≤ 1μM
|
GBRA1_HUMAN |
P14867
|
GABA Receptor Alpha-1 Subunit, Human |
0.5 |
0.47 |
Binding ≤ 10μM
|
GBRA2_HUMAN |
P47869
|
GABA Receptor Alpha-2 Subunit, Human |
0.52 |
0.46 |
Binding ≤ 10μM
|
GBRA3_HUMAN |
P34903
|
GABA Receptor Alpha-3 Subunit, Human |
0.34 |
0.47 |
Binding ≤ 10μM
|
GBRA5_HUMAN |
P31644
|
GABA Receptor Alpha-5 Subunit, Human |
0.2 |
0.48 |
Binding ≤ 10μM
|
GBRB3_HUMAN |
P28472
|
GABA Receptor Beta-3 Subunit, Human |
0.2 |
0.48 |
Binding ≤ 10μM
|
GBRG2_HUMAN |
P18507
|
GABA Receptor Gamma-2 Subunit, Human |
0.2 |
0.48 |
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)
|
5.00 |
13.72 |
-18.33 |
0 |
4 |
0 |
54 |
382.32 |
3 |
↓
|
Mid
Mid (pH 6-8)
|
5.00 |
14.21 |
-44.74 |
1 |
4 |
1 |
55 |
383.328 |
3 |
↓
|
|
|
Analogs
-
593458
-
Draw
Identity
99%
90%
80%
70%
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
GBRA1-1-E |
GABA Receptor Alpha-1 Subunit (cluster #1 Of 8), Eukaryotic |
Eukaryotes |
5 |
0.42 |
Binding ≤ 10μM
|
GBRA3-1-E |
GABA Receptor Alpha-3 Subunit (cluster #1 Of 8), Eukaryotic |
Eukaryotes |
14 |
0.39 |
Binding ≤ 10μM
|
GBRA5-1-E |
GABA Receptor Alpha-5 Subunit (cluster #1 Of 8), Eukaryotic |
Eukaryotes |
2 |
0.43 |
Binding ≤ 10μM
|
GBRB3-1-E |
GABA Receptor Beta-3 Subunit (cluster #1 Of 6), Eukaryotic |
Eukaryotes |
5 |
0.42 |
Binding ≤ 10μM
|
GBRG2-1-E |
GABA Receptor Gamma-2 Subunit (cluster #1 Of 7), Eukaryotic |
Eukaryotes |
5 |
0.42 |
Binding ≤ 10μM
|
ChEMBL Target Annotations
Uniprot |
Swissprot |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
GBRA1_HUMAN |
P14867
|
GABA Receptor Alpha-1 Subunit, Human |
5.3 |
0.41 |
Binding ≤ 1μM
|
GBRA3_HUMAN |
P34903
|
GABA Receptor Alpha-3 Subunit, Human |
14 |
0.39 |
Binding ≤ 1μM
|
GBRA5_HUMAN |
P31644
|
GABA Receptor Alpha-5 Subunit, Human |
1.6 |
0.44 |
Binding ≤ 1μM
|
GBRB3_HUMAN |
P28472
|
GABA Receptor Beta-3 Subunit, Human |
1.6 |
0.44 |
Binding ≤ 1μM
|
GBRG2_HUMAN |
P18507
|
GABA Receptor Gamma-2 Subunit, Human |
1.6 |
0.44 |
Binding ≤ 1μM
|
GBRA1_HUMAN |
P14867
|
GABA Receptor Alpha-1 Subunit, Human |
5.3 |
0.41 |
Binding ≤ 10μM
|
GBRA3_HUMAN |
P34903
|
GABA Receptor Alpha-3 Subunit, Human |
14 |
0.39 |
Binding ≤ 10μM
|
GBRA5_HUMAN |
P31644
|
GABA Receptor Alpha-5 Subunit, Human |
1.6 |
0.44 |
Binding ≤ 10μM
|
GBRB3_HUMAN |
P28472
|
GABA Receptor Beta-3 Subunit, Human |
1.6 |
0.44 |
Binding ≤ 10μM
|
GBRG2_HUMAN |
P18507
|
GABA Receptor Gamma-2 Subunit, Human |
1.6 |
0.44 |
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)
|
5.00 |
13.75 |
-16.07 |
0 |
4 |
0 |
54 |
382.32 |
3 |
↓
|
Mid
Mid (pH 6-8)
|
5.00 |
14.24 |
-45.28 |
1 |
4 |
1 |
55 |
383.328 |
3 |
↓
|
|
|
Analogs
-
593458
-
-
594836
-
Draw
Identity
99%
90%
80%
70%
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
GBRA1-1-E |
GABA Receptor Alpha-1 Subunit (cluster #1 Of 8), Eukaryotic |
Eukaryotes |
5 |
0.40 |
Binding ≤ 10μM
|
GBRA3-1-E |
GABA Receptor Alpha-3 Subunit (cluster #1 Of 8), Eukaryotic |
Eukaryotes |
8 |
0.39 |
Binding ≤ 10μM
|
GBRA5-1-E |
GABA Receptor Alpha-5 Subunit (cluster #1 Of 8), Eukaryotic |
Eukaryotes |
3 |
0.41 |
Binding ≤ 10μM
|
GBRB3-1-E |
GABA Receptor Beta-3 Subunit (cluster #1 Of 6), Eukaryotic |
Eukaryotes |
8 |
0.39 |
Binding ≤ 10μM
|
GBRG2-1-E |
GABA Receptor Gamma-2 Subunit (cluster #1 Of 7), Eukaryotic |
Eukaryotes |
8 |
0.39 |
Binding ≤ 10μM
|
ChEMBL Target Annotations
Uniprot |
Swissprot |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
GBRA1_HUMAN |
P14867
|
GABA Receptor Alpha-1 Subunit, Human |
4.6 |
0.40 |
Binding ≤ 1μM
|
GBRA3_HUMAN |
P34903
|
GABA Receptor Alpha-3 Subunit, Human |
7.6 |
0.39 |
Binding ≤ 1μM
|
GBRA5_HUMAN |
P31644
|
GABA Receptor Alpha-5 Subunit, Human |
2.8 |
0.41 |
Binding ≤ 1μM
|
GBRB3_HUMAN |
P28472
|
GABA Receptor Beta-3 Subunit, Human |
2.8 |
0.41 |
Binding ≤ 1μM
|
GBRG2_HUMAN |
P18507
|
GABA Receptor Gamma-2 Subunit, Human |
2.8 |
0.41 |
Binding ≤ 1μM
|
GBRA1_HUMAN |
P14867
|
GABA Receptor Alpha-1 Subunit, Human |
4.6 |
0.40 |
Binding ≤ 10μM
|
GBRA3_HUMAN |
P34903
|
GABA Receptor Alpha-3 Subunit, Human |
7.6 |
0.39 |
Binding ≤ 10μM
|
GBRA5_HUMAN |
P31644
|
GABA Receptor Alpha-5 Subunit, Human |
2.8 |
0.41 |
Binding ≤ 10μM
|
GBRB3_HUMAN |
P28472
|
GABA Receptor Beta-3 Subunit, Human |
2.8 |
0.41 |
Binding ≤ 10μM
|
GBRG2_HUMAN |
P18507
|
GABA Receptor Gamma-2 Subunit, Human |
2.8 |
0.41 |
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)
|
5.11 |
13.83 |
-19.55 |
0 |
4 |
0 |
54 |
400.31 |
3 |
↓
|
Mid
Mid (pH 6-8)
|
5.11 |
14.32 |
-47.69 |
1 |
4 |
1 |
55 |
401.318 |
3 |
↓
|
|
|
Analogs
-
593458
-
-
594836
-
Draw
Identity
99%
90%
80%
70%
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
GBRA1-1-E |
GABA Receptor Alpha-1 Subunit (cluster #1 Of 8), Eukaryotic |
Eukaryotes |
1 |
0.43 |
Binding ≤ 10μM
|
GBRA2-1-E |
GABA Receptor Alpha-2 Subunit (cluster #1 Of 8), Eukaryotic |
Eukaryotes |
1 |
0.43 |
Binding ≤ 10μM
|
GBRA3-1-E |
GABA Receptor Alpha-3 Subunit (cluster #1 Of 8), Eukaryotic |
Eukaryotes |
1 |
0.43 |
Binding ≤ 10μM
|
GBRA5-1-E |
GABA Receptor Alpha-5 Subunit (cluster #1 Of 8), Eukaryotic |
Eukaryotes |
1 |
0.43 |
Binding ≤ 10μM
|
GBRB3-1-E |
GABA Receptor Beta-3 Subunit (cluster #1 Of 6), Eukaryotic |
Eukaryotes |
1 |
0.43 |
Binding ≤ 10μM
|
GBRG2-1-E |
GABA Receptor Gamma-2 Subunit (cluster #1 Of 7), Eukaryotic |
Eukaryotes |
1 |
0.43 |
Binding ≤ 10μM
|
ChEMBL Target Annotations
Uniprot |
Swissprot |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
GBRA1_HUMAN |
P14867
|
GABA Receptor Alpha-1 Subunit, Human |
1.2 |
0.43 |
Binding ≤ 1μM
|
GBRA2_HUMAN |
P47869
|
GABA Receptor Alpha-2 Subunit, Human |
0.73 |
0.44 |
Binding ≤ 1μM
|
GBRA3_HUMAN |
P34903
|
GABA Receptor Alpha-3 Subunit, Human |
0.73 |
0.44 |
Binding ≤ 1μM
|
GBRA5_HUMAN |
P31644
|
GABA Receptor Alpha-5 Subunit, Human |
0.5 |
0.45 |
Binding ≤ 1μM
|
GBRB3_HUMAN |
P28472
|
GABA Receptor Beta-3 Subunit, Human |
0.5 |
0.45 |
Binding ≤ 1μM
|
GBRG2_HUMAN |
P18507
|
GABA Receptor Gamma-2 Subunit, Human |
0.5 |
0.45 |
Binding ≤ 1μM
|
GBRA1_HUMAN |
P14867
|
GABA Receptor Alpha-1 Subunit, Human |
1.2 |
0.43 |
Binding ≤ 10μM
|
GBRA2_HUMAN |
P47869
|
GABA Receptor Alpha-2 Subunit, Human |
0.73 |
0.44 |
Binding ≤ 10μM
|
GBRA3_HUMAN |
P34903
|
GABA Receptor Alpha-3 Subunit, Human |
0.73 |
0.44 |
Binding ≤ 10μM
|
GBRA5_HUMAN |
P31644
|
GABA Receptor Alpha-5 Subunit, Human |
0.5 |
0.45 |
Binding ≤ 10μM
|
GBRB3_HUMAN |
P28472
|
GABA Receptor Beta-3 Subunit, Human |
0.5 |
0.45 |
Binding ≤ 10μM
|
GBRG2_HUMAN |
P18507
|
GABA Receptor Gamma-2 Subunit, Human |
0.5 |
0.45 |
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)
|
5.14 |
13.8 |
-18.29 |
0 |
4 |
0 |
54 |
400.31 |
3 |
↓
|
Mid
Mid (pH 6-8)
|
5.14 |
14.29 |
-46.43 |
1 |
4 |
1 |
55 |
401.318 |
3 |
↓
|
|
|
Analogs
-
593458
-
-
594836
-
Draw
Identity
99%
90%
80%
70%
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
GBRA1-1-E |
GABA Receptor Alpha-1 Subunit (cluster #1 Of 8), Eukaryotic |
Eukaryotes |
1 |
0.43 |
Binding ≤ 10μM
|
GBRA3-1-E |
GABA Receptor Alpha-3 Subunit (cluster #1 Of 8), Eukaryotic |
Eukaryotes |
1 |
0.43 |
Binding ≤ 10μM
|
GBRA5-1-E |
GABA Receptor Alpha-5 Subunit (cluster #1 Of 8), Eukaryotic |
Eukaryotes |
0 |
0.00 |
Binding ≤ 10μM
|
GBRB3-1-E |
GABA Receptor Beta-3 Subunit (cluster #1 Of 6), Eukaryotic |
Eukaryotes |
1 |
0.43 |
Binding ≤ 10μM
|
GBRG2-1-E |
GABA Receptor Gamma-2 Subunit (cluster #1 Of 7), Eukaryotic |
Eukaryotes |
1 |
0.43 |
Binding ≤ 10μM
|
ChEMBL Target Annotations
Uniprot |
Swissprot |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
GBRA1_HUMAN |
P14867
|
GABA Receptor Alpha-1 Subunit, Human |
0.65 |
0.44 |
Binding ≤ 1μM
|
GBRA3_HUMAN |
P34903
|
GABA Receptor Alpha-3 Subunit, Human |
0.62 |
0.44 |
Binding ≤ 1μM
|
GBRA5_HUMAN |
P31644
|
GABA Receptor Alpha-5 Subunit, Human |
0.26 |
0.46 |
Binding ≤ 1μM
|
GBRB3_HUMAN |
P28472
|
GABA Receptor Beta-3 Subunit, Human |
0.26 |
0.46 |
Binding ≤ 1μM
|
GBRG2_HUMAN |
P18507
|
GABA Receptor Gamma-2 Subunit, Human |
0.26 |
0.46 |
Binding ≤ 1μM
|
GBRA1_HUMAN |
P14867
|
GABA Receptor Alpha-1 Subunit, Human |
0.65 |
0.44 |
Binding ≤ 10μM
|
GBRA3_HUMAN |
P34903
|
GABA Receptor Alpha-3 Subunit, Human |
0.62 |
0.44 |
Binding ≤ 10μM
|
GBRA5_HUMAN |
P31644
|
GABA Receptor Alpha-5 Subunit, Human |
0.26 |
0.46 |
Binding ≤ 10μM
|
GBRB3_HUMAN |
P28472
|
GABA Receptor Beta-3 Subunit, Human |
0.26 |
0.46 |
Binding ≤ 10μM
|
GBRG2_HUMAN |
P18507
|
GABA Receptor Gamma-2 Subunit, Human |
0.26 |
0.46 |
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)
|
5.14 |
13.87 |
-15.79 |
0 |
4 |
0 |
54 |
400.31 |
3 |
↓
|
Mid
Mid (pH 6-8)
|
5.14 |
14.37 |
-42.92 |
1 |
4 |
1 |
55 |
401.318 |
3 |
↓
|
|
|
Analogs
-
593458
-
-
594836
-
Draw
Identity
99%
90%
80%
70%
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
GBRA1-1-E |
GABA Receptor Alpha-1 Subunit (cluster #1 Of 8), Eukaryotic |
Eukaryotes |
1 |
0.43 |
Binding ≤ 10μM
|
GBRA3-1-E |
GABA Receptor Alpha-3 Subunit (cluster #1 Of 8), Eukaryotic |
Eukaryotes |
0 |
0.00 |
Binding ≤ 10μM
|
GBRA5-1-E |
GABA Receptor Alpha-5 Subunit (cluster #1 Of 8), Eukaryotic |
Eukaryotes |
1 |
0.43 |
Binding ≤ 10μM
|
GBRB3-1-E |
GABA Receptor Beta-3 Subunit (cluster #1 Of 6), Eukaryotic |
Eukaryotes |
1 |
0.43 |
Binding ≤ 10μM
|
GBRG2-1-E |
GABA Receptor Gamma-2 Subunit (cluster #1 Of 7), Eukaryotic |
Eukaryotes |
1 |
0.43 |
Binding ≤ 10μM
|
ChEMBL Target Annotations
Uniprot |
Swissprot |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
GBRA1_HUMAN |
P14867
|
GABA Receptor Alpha-1 Subunit, Human |
0.87 |
0.44 |
Binding ≤ 1μM
|
GBRA3_HUMAN |
P34903
|
GABA Receptor Alpha-3 Subunit, Human |
0.38 |
0.45 |
Binding ≤ 1μM
|
GBRA5_HUMAN |
P31644
|
GABA Receptor Alpha-5 Subunit, Human |
0.5 |
0.45 |
Binding ≤ 1μM
|
GBRB3_HUMAN |
P28472
|
GABA Receptor Beta-3 Subunit, Human |
0.38 |
0.45 |
Binding ≤ 1μM
|
GBRG2_HUMAN |
P18507
|
GABA Receptor Gamma-2 Subunit, Human |
0.38 |
0.45 |
Binding ≤ 1μM
|
GBRA1_HUMAN |
P14867
|
GABA Receptor Alpha-1 Subunit, Human |
0.87 |
0.44 |
Binding ≤ 10μM
|
GBRA3_HUMAN |
P34903
|
GABA Receptor Alpha-3 Subunit, Human |
0.38 |
0.45 |
Binding ≤ 10μM
|
GBRA5_HUMAN |
P31644
|
GABA Receptor Alpha-5 Subunit, Human |
0.5 |
0.45 |
Binding ≤ 10μM
|
GBRB3_HUMAN |
P28472
|
GABA Receptor Beta-3 Subunit, Human |
0.38 |
0.45 |
Binding ≤ 10μM
|
GBRG2_HUMAN |
P18507
|
GABA Receptor Gamma-2 Subunit, Human |
0.38 |
0.45 |
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)
|
5.11 |
13.9 |
-17.22 |
0 |
4 |
0 |
54 |
400.31 |
3 |
↓
|
Mid
Mid (pH 6-8)
|
5.11 |
14.4 |
-40.54 |
1 |
4 |
1 |
55 |
401.318 |
3 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
GBRA1-1-E |
GABA Receptor Alpha-1 Subunit (cluster #1 Of 8), Eukaryotic |
Eukaryotes |
3 |
0.41 |
Binding ≤ 10μM
|
GBRA2-1-E |
GABA Receptor Alpha-2 Subunit (cluster #1 Of 8), Eukaryotic |
Eukaryotes |
3 |
0.41 |
Binding ≤ 10μM
|
GBRA3-1-E |
GABA Receptor Alpha-3 Subunit (cluster #1 Of 8), Eukaryotic |
Eukaryotes |
1 |
0.43 |
Binding ≤ 10μM
|
GBRA5-1-E |
GABA Receptor Alpha-5 Subunit (cluster #1 Of 8), Eukaryotic |
Eukaryotes |
0 |
0.00 |
Binding ≤ 10μM
|
GBRB3-1-E |
GABA Receptor Beta-3 Subunit (cluster #1 Of 6), Eukaryotic |
Eukaryotes |
3 |
0.41 |
Binding ≤ 10μM
|
GBRG2-1-E |
GABA Receptor Gamma-2 Subunit (cluster #1 Of 7), Eukaryotic |
Eukaryotes |
3 |
0.41 |
Binding ≤ 10μM
|
ChEMBL Target Annotations
Uniprot |
Swissprot |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
GBRA1_HUMAN |
P14867
|
GABA Receptor Alpha-1 Subunit, Human |
2.7 |
0.41 |
Binding ≤ 1μM
|
GBRA2_HUMAN |
P47869
|
GABA Receptor Alpha-2 Subunit, Human |
3.3 |
0.41 |
Binding ≤ 1μM
|
GBRA3_HUMAN |
P34903
|
GABA Receptor Alpha-3 Subunit, Human |
1.3 |
0.43 |
Binding ≤ 1μM
|
GBRA5_HUMAN |
P31644
|
GABA Receptor Alpha-5 Subunit, Human |
0.1 |
0.48 |
Binding ≤ 1μM
|
GBRB3_HUMAN |
P28472
|
GABA Receptor Beta-3 Subunit, Human |
0.1 |
0.48 |
Binding ≤ 1μM
|
GBRG2_HUMAN |
P18507
|
GABA Receptor Gamma-2 Subunit, Human |
0.1 |
0.48 |
Binding ≤ 1μM
|
GBRA1_HUMAN |
P14867
|
GABA Receptor Alpha-1 Subunit, Human |
2.7 |
0.41 |
Binding ≤ 10μM
|
GBRA2_HUMAN |
P47869
|
GABA Receptor Alpha-2 Subunit, Human |
3.3 |
0.41 |
Binding ≤ 10μM
|
GBRA3_HUMAN |
P34903
|
GABA Receptor Alpha-3 Subunit, Human |
1.3 |
0.43 |
Binding ≤ 10μM
|
GBRA5_HUMAN |
P31644
|
GABA Receptor Alpha-5 Subunit, Human |
0.1 |
0.48 |
Binding ≤ 10μM
|
GBRB3_HUMAN |
P28472
|
GABA Receptor Beta-3 Subunit, Human |
0.1 |
0.48 |
Binding ≤ 10μM
|
GBRG2_HUMAN |
P18507
|
GABA Receptor Gamma-2 Subunit, Human |
0.1 |
0.48 |
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)
|
4.39 |
11.67 |
-20.97 |
1 |
5 |
0 |
74 |
390.393 |
3 |
↓
|
Mid
Mid (pH 6-8)
|
4.39 |
12.17 |
-44.44 |
2 |
5 |
1 |
75 |
391.401 |
3 |
↓
|
|