|
Analogs
-
25425868
-
Draw
Identity
99%
90%
80%
70%
Vendors
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
Z104301-1-O |
GABA-A Receptor; Anion Channel (cluster #1 Of 8), Other |
Other |
2700 |
0.30 |
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)
|
5.40 |
12.69 |
-14.3 |
0 |
4 |
0 |
38 |
369.896 |
7 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
Z104301-1-O |
GABA-A Receptor; Anion Channel (cluster #1 Of 8), Other |
Other |
4500 |
0.37 |
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)
|
1.89 |
5.24 |
-18.17 |
2 |
5 |
0 |
74 |
266.304 |
3 |
↓
|
Mid
Mid (pH 6-8)
|
1.89 |
5.67 |
-32.2 |
3 |
5 |
1 |
75 |
267.312 |
3 |
↓
|
Lo
Low (pH 4.5-6)
|
1.89 |
5.5 |
-40.55 |
3 |
5 |
1 |
75 |
267.312 |
3 |
↓
|
|
|
Analogs
-
36237543
-
-
36237544
-
-
36237546
-
Draw
Identity
99%
90%
80%
70%
Vendors
And 3 More
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
Z104301-1-O |
GABA-A Receptor; Anion Channel (cluster #1 Of 8), Other |
Other |
2120 |
0.38 |
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)
|
4.05 |
10.34 |
-9.37 |
0 |
4 |
0 |
44 |
300.745 |
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)
|
4.55 |
9.72 |
-13.84 |
1 |
6 |
0 |
73 |
390.439 |
8 |
↓
|
Lo
Low (pH 4.5-6)
|
4.55 |
10.16 |
-38.15 |
2 |
6 |
1 |
75 |
391.447 |
8 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
And 7 More
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
GBRA1-6-E |
GABA Receptor Alpha-1 Subunit (cluster #6 Of 8), Eukaryotic |
Eukaryotes |
1 |
0.70 |
Binding ≤ 10μM
|
GBRA1-6-E |
GABA Receptor Alpha-1 Subunit (cluster #6 Of 8), Eukaryotic |
Eukaryotes |
7 |
0.63 |
Binding ≤ 10μM
|
GBRA2-5-E |
GABA Receptor Alpha-2 Subunit (cluster #5 Of 8), Eukaryotic |
Eukaryotes |
5 |
0.65 |
Binding ≤ 10μM
|
GBRA2-5-E |
GABA Receptor Alpha-2 Subunit (cluster #5 Of 8), Eukaryotic |
Eukaryotes |
5 |
0.65 |
Binding ≤ 10μM
|
GBRA3-7-E |
GABA Receptor Alpha-3 Subunit (cluster #7 Of 8), Eukaryotic |
Eukaryotes |
6 |
0.64 |
Binding ≤ 10μM
|
GBRA3-7-E |
GABA Receptor Alpha-3 Subunit (cluster #7 Of 8), Eukaryotic |
Eukaryotes |
6 |
0.64 |
Binding ≤ 10μM
|
GBRA4-1-E |
GABA Receptor Alpha-4 Subunit (cluster #1 Of 7), Eukaryotic |
Eukaryotes |
7 |
0.63 |
Binding ≤ 10μM
|
GBRA5-3-E |
GABA Receptor Alpha-5 Subunit (cluster #3 Of 8), Eukaryotic |
Eukaryotes |
27 |
0.59 |
Binding ≤ 10μM
|
GBRA5-3-E |
GABA Receptor Alpha-5 Subunit (cluster #3 Of 8), Eukaryotic |
Eukaryotes |
27 |
0.59 |
Binding ≤ 10μM
|
GBRA6-8-E |
GABA Receptor Alpha-6 Subunit (cluster #8 Of 8), Eukaryotic |
Eukaryotes |
2700 |
0.43 |
Binding ≤ 10μM
|
GBRA6-8-E |
GABA Receptor Alpha-6 Subunit (cluster #8 Of 8), Eukaryotic |
Eukaryotes |
2700 |
0.43 |
Binding ≤ 10μM
|
GBRB1-1-E |
GABA Receptor Beta-1 Subunit (cluster #1 Of 6), Eukaryotic |
Eukaryotes |
7 |
0.63 |
Binding ≤ 10μM
|
GBRB2-6-E |
GABA Receptor Beta-2 Subunit (cluster #6 Of 7), Eukaryotic |
Eukaryotes |
7 |
0.63 |
Binding ≤ 10μM
|
GBRB3-2-E |
GABA Receptor Beta-3 Subunit (cluster #2 Of 6), Eukaryotic |
Eukaryotes |
6 |
0.64 |
Binding ≤ 10μM
|
GBRB3-2-E |
GABA Receptor Beta-3 Subunit (cluster #2 Of 6), Eukaryotic |
Eukaryotes |
7 |
0.63 |
Binding ≤ 10μM
|
GBRD-5-E |
GABA Receptor Delta Subunit (cluster #5 Of 5), Eukaryotic |
Eukaryotes |
7 |
0.63 |
Binding ≤ 10μM
|
GBRE-5-E |
GABA Receptor Epsilon Subunit (cluster #5 Of 5), Eukaryotic |
Eukaryotes |
7 |
0.63 |
Binding ≤ 10μM
|
GBRG1-1-E |
GABA Receptor Gamma-1 Subunit (cluster #1 Of 7), Eukaryotic |
Eukaryotes |
7 |
0.63 |
Binding ≤ 10μM
|
GBRG2-2-E |
GABA Receptor Gamma-2 Subunit (cluster #2 Of 7), Eukaryotic |
Eukaryotes |
1 |
0.70 |
Binding ≤ 10μM
|
GBRG2-2-E |
GABA Receptor Gamma-2 Subunit (cluster #2 Of 7), Eukaryotic |
Eukaryotes |
6 |
0.64 |
Binding ≤ 10μM
|
GBRP-5-E |
GABA Receptor Pi Subunit (cluster #5 Of 6), Eukaryotic |
Eukaryotes |
7 |
0.63 |
Binding ≤ 10μM
|
GBRR1-1-E |
GABA Receptor Rho-1 Subunit (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
7 |
0.63 |
Binding ≤ 10μM
|
GBRR2-1-E |
GABA Receptor Rho-2 Subunit (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
7 |
0.63 |
Binding ≤ 10μM
|
PDE5A-1-E |
Phosphodiesterase 5A (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
800 |
0.47 |
Binding ≤ 10μM
|
Q91ZM7-1-E |
GABA Receptor Theta Subunit (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
7 |
0.63 |
Binding ≤ 10μM
|
Z104301-1-O |
GABA-A Receptor; Anion Channel (cluster #1 Of 8), Other |
Other |
5 |
0.65 |
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)
|
3.04 |
6.49 |
-9.28 |
1 |
4 |
0 |
55 |
240.262 |
3 |
↓
|
Mid
Mid (pH 6-8)
|
3.04 |
6.94 |
-33.36 |
2 |
4 |
1 |
56 |
241.27 |
3 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
And 16 More
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
A2AMW3-2-E |
GABA Receptor Epsilon Subunit (cluster #2 Of 2), Eukaryotic |
Eukaryotes |
12 |
0.55 |
Binding ≤ 10μM |
AA3R-3-E |
Adenosine Receptor A3 (cluster #3 Of 6), Eukaryotic |
Eukaryotes |
12 |
0.55 |
Binding ≤ 10μM
|
FABPL-2-E |
Fatty Acid-binding Protein, Liver (cluster #2 Of 4), Eukaryotic |
Eukaryotes |
531 |
0.44 |
Binding ≤ 10μM
|
GBRA1-1-E |
GABA Receptor Alpha-1 Subunit (cluster #1 Of 8), Eukaryotic |
Eukaryotes |
5600 |
0.37 |
Binding ≤ 10μM
|
GBRA2-1-E |
GABA Receptor Alpha-2 Subunit (cluster #1 Of 8), Eukaryotic |
Eukaryotes |
8 |
0.57 |
Binding ≤ 10μM
|
GBRA3-1-E |
GABA Receptor Alpha-3 Subunit (cluster #1 Of 8), Eukaryotic |
Eukaryotes |
8 |
0.57 |
Binding ≤ 10μM
|
GBRA4-1-E |
GABA Receptor Alpha-4 Subunit (cluster #1 Of 7), Eukaryotic |
Eukaryotes |
12 |
0.55 |
Binding ≤ 10μM |
GBRA5-6-E |
GABA Receptor Alpha-5 Subunit (cluster #6 Of 8), Eukaryotic |
Eukaryotes |
12 |
0.55 |
Binding ≤ 10μM |
GBRA6-2-E |
GABA Receptor Alpha-6 Subunit (cluster #2 Of 8), Eukaryotic |
Eukaryotes |
8 |
0.57 |
Binding ≤ 10μM
|
GBRB1-1-E |
GABA Receptor Beta-1 Subunit (cluster #1 Of 6), Eukaryotic |
Eukaryotes |
12 |
0.55 |
Binding ≤ 10μM |
GBRB2-1-E |
GABA Receptor Beta-2 Subunit (cluster #1 Of 7), Eukaryotic |
Eukaryotes |
98 |
0.49 |
Binding ≤ 10μM
|
GBRB3-1-E |
GABA Receptor Beta-3 Subunit (cluster #1 Of 6), Eukaryotic |
Eukaryotes |
12 |
0.55 |
Binding ≤ 10μM |
GBRD-1-E |
GABA Receptor Delta Subunit (cluster #1 Of 5), Eukaryotic |
Eukaryotes |
12 |
0.55 |
Binding ≤ 10μM |
GBRE-1-E |
GABA Receptor Epsilon Subunit (cluster #1 Of 5), Eukaryotic |
Eukaryotes |
5 |
0.58 |
Binding ≤ 10μM
|
GBRG1-1-E |
GABA Receptor Gamma-1 Subunit (cluster #1 Of 7), Eukaryotic |
Eukaryotes |
12 |
0.55 |
Binding ≤ 10μM |
GBRG2-1-E |
GABA Receptor Gamma-2 Subunit (cluster #1 Of 7), Eukaryotic |
Eukaryotes |
12 |
0.55 |
Binding ≤ 10μM |
GBRG3-2-E |
GABA Receptor Gamma-3 Subunit (cluster #2 Of 7), Eukaryotic |
Eukaryotes |
8 |
0.57 |
Binding ≤ 10μM
|
GBRP-1-E |
GABA Receptor Pi Subunit (cluster #1 Of 6), Eukaryotic |
Eukaryotes |
12 |
0.55 |
Binding ≤ 10μM |
GBRR1-1-E |
GABA Receptor Rho-1 Subunit (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
5 |
0.58 |
Binding ≤ 10μM
|
GBRT-2-E |
GABA Receptor Theta Subunit (cluster #2 Of 5), Eukaryotic |
Eukaryotes |
8 |
0.57 |
Binding ≤ 10μM
|
Q91ZM7-1-E |
GABA Receptor Theta Subunit (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
5 |
0.58 |
Binding ≤ 10μM
|
TSPO-1-E |
Peripheral-type Benzodiazepine Receptor (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
574 |
0.44 |
Binding ≤ 10μM
|
GBRA1-4-E |
GABA Receptor Alpha-1 Subunit (cluster #4 Of 5), Eukaryotic |
Eukaryotes |
2 |
0.61 |
Functional ≤ 10μM
|
GBRA2-1-E |
GABA Receptor Alpha-2 Subunit (cluster #1 Of 4), Eukaryotic |
Eukaryotes |
2 |
0.61 |
Functional ≤ 10μM
|
GBRG1-2-E |
GABA Receptor Gamma-1 Subunit (cluster #2 Of 2), Eukaryotic |
Eukaryotes |
5 |
0.58 |
Functional ≤ 10μM
|
Z104301-1-O |
GABA-A Receptor; Anion Channel (cluster #1 Of 8), Other |
Other |
5 |
0.58 |
Binding ≤ 10μM
|
Z50597-1-O |
Rattus Norvegicus (cluster #1 Of 12), Other |
Other |
5 |
0.58 |
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)
|
2.74 |
6.91 |
-8.26 |
0 |
3 |
0 |
33 |
284.746 |
1 |
↓
|
Lo
Low (pH 4.5-6)
|
2.74 |
7.78 |
-30.37 |
1 |
3 |
1 |
34 |
285.754 |
1 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
Z104301-1-O |
GABA-A Receptor; Anion Channel (cluster #1 Of 8), Other |
Other |
62 |
0.67 |
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)
|
2.62 |
5.07 |
-44.25 |
2 |
3 |
1 |
47 |
197.217 |
1 |
↓
|
Mid
Mid (pH 6-8)
|
2.62 |
4.68 |
-11.27 |
1 |
3 |
0 |
46 |
196.209 |
1 |
↓
|
|
|
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)
|
2.13 |
0.17 |
-11.62 |
0 |
6 |
0 |
78 |
313.288 |
2 |
↓
|
|
|
Analogs
-
538644
-
-
601241
-
Draw
Identity
99%
90%
80%
70%
Vendors
And 38 More
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 |
50 |
0.38 |
Binding ≤ 10μM
|
GBRA2-1-E |
GABA Receptor Alpha-2 Subunit (cluster #1 Of 8), Eukaryotic |
Eukaryotes |
114 |
0.36 |
Binding ≤ 10μM
|
GBRA3-1-E |
GABA Receptor Alpha-3 Subunit (cluster #1 Of 8), Eukaryotic |
Eukaryotes |
162 |
0.35 |
Binding ≤ 10μM
|
GBRA4-1-E |
GABA Receptor Alpha-4 Subunit (cluster #1 Of 7), Eukaryotic |
Eukaryotes |
102 |
0.36 |
Binding ≤ 10μM
|
Z104301-1-O |
GABA-A Receptor; Anion Channel (cluster #1 Of 8), Other |
Other |
29 |
0.39 |
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)
|
1.37 |
3.34 |
-16.14 |
0 |
9 |
0 |
92 |
388.815 |
3 |
↓
|
|
|
Analogs
-
538644
-
-
601241
-
Draw
Identity
99%
90%
80%
70%
Vendors
And 18 More
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
Z104301-1-O |
GABA-A Receptor; Anion Channel (cluster #1 Of 8), Other |
Other |
29 |
0.39 |
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)
|
1.37 |
3.33 |
-15.82 |
0 |
9 |
0 |
92 |
388.815 |
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 |
GBRA1-1-E |
GABA Receptor Alpha-1 Subunit (cluster #1 Of 8), Eukaryotic |
Eukaryotes |
160 |
0.48 |
Binding ≤ 10μM
|
GBRA2-1-E |
GABA Receptor Alpha-2 Subunit (cluster #1 Of 8), Eukaryotic |
Eukaryotes |
720 |
0.43 |
Binding ≤ 10μM
|
GBRA3-1-E |
GABA Receptor Alpha-3 Subunit (cluster #1 Of 8), Eukaryotic |
Eukaryotes |
850 |
0.42 |
Binding ≤ 10μM
|
GBRA4-1-E |
GABA Receptor Alpha-4 Subunit (cluster #1 Of 7), Eukaryotic |
Eukaryotes |
720 |
0.43 |
Binding ≤ 10μM
|
GBRA5-1-E |
GABA Receptor Alpha-5 Subunit (cluster #1 Of 8), Eukaryotic |
Eukaryotes |
561 |
0.44 |
Binding ≤ 10μM
|
GBRA6-2-E |
GABA Receptor Alpha-6 Subunit (cluster #2 Of 8), Eukaryotic |
Eukaryotes |
780 |
0.43 |
Binding ≤ 10μM
|
GBRB2-1-E |
GABA Receptor Beta-2 Subunit (cluster #1 Of 7), Eukaryotic |
Eukaryotes |
780 |
0.43 |
Binding ≤ 10μM
|
GBRB3-1-E |
GABA Receptor Beta-3 Subunit (cluster #1 Of 6), Eukaryotic |
Eukaryotes |
850 |
0.42 |
Binding ≤ 10μM
|
GBRG2-1-E |
GABA Receptor Gamma-2 Subunit (cluster #1 Of 7), Eukaryotic |
Eukaryotes |
780 |
0.43 |
Binding ≤ 10μM
|
Z104301-1-O |
GABA-A Receptor; Anion Channel (cluster #1 Of 8), Other |
Other |
116 |
0.49 |
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)
|
2.89 |
8.45 |
-15.54 |
0 |
4 |
0 |
43 |
278.237 |
2 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Popular Name:
1,2,4-Triazolo(3,4-a)phthalazine, 3-phenyl-6-(1-piperidinyl)-; 3-Phenyl-6-(1-piperidinyl)-1,2,4-triazolo(3,4-a)phthalazine; BRN 6435025; LS-156611
1,2,4-Triazolo(3,4-a)phthalazine…
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Vendors
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
Z104301-1-O |
GABA-A Receptor; Anion Channel (cluster #1 Of 8), Other |
Other |
16 |
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)
|
4.62 |
11.86 |
-13.41 |
0 |
5 |
0 |
46 |
329.407 |
2 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
Z104301-1-O |
GABA-A Receptor; Anion Channel (cluster #1 Of 8), Other |
Other |
10000 |
0.37 |
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)
|
2.30 |
6.84 |
-14.52 |
1 |
5 |
0 |
68 |
253.261 |
3 |
↓
|
|
|
Analogs
-
15826207
-
Draw
Identity
99%
90%
80%
70%
Vendors
And 5 More
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
Z104301-1-O |
GABA-A Receptor; Anion Channel (cluster #1 Of 8), Other |
Other |
633 |
0.54 |
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)
|
2.02 |
7.45 |
-12.5 |
0 |
4 |
0 |
43 |
210.24 |
1 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
And 7 More
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
THA-1-E |
Thyroid Hormone Receptor Alpha (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
2 |
0.53 |
Binding ≤ 10μM
|
THB-1-E |
Thyroid Hormone Receptor Beta-1 (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
500 |
0.38 |
Binding ≤ 10μM
|
Z104301-1-O |
GABA-A Receptor; Anion Channel (cluster #1 Of 8), Other |
Other |
7000 |
0.31 |
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)
|
3.34 |
6.5 |
-41.98 |
4 |
5 |
0 |
97 |
650.976 |
5 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
Z104301-1-O |
GABA-A Receptor; Anion Channel (cluster #1 Of 8), Other |
Other |
633 |
0.43 |
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)
|
1.21 |
0.79 |
-21.42 |
1 |
6 |
0 |
72 |
267.292 |
2 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
And 2 More
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
Z104301-1-O |
GABA-A Receptor; Anion Channel (cluster #1 Of 8), Other |
Other |
10000 |
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)
|
2.69 |
0.12 |
-13.78 |
0 |
3 |
0 |
34 |
220.231 |
0 |
↓
|
Lo
Low (pH 4.5-6)
|
2.69 |
0.2 |
-48.83 |
1 |
3 |
1 |
36 |
221.239 |
0 |
↓
|
|
|
Analogs
-
44125076
-
Draw
Identity
99%
90%
80%
70%
Vendors
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
Z104301-1-O |
GABA-A Receptor; Anion Channel (cluster #1 Of 8), Other |
Other |
670 |
0.43 |
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)
|
2.06 |
-2.9 |
-8.65 |
1 |
5 |
0 |
59 |
268.32 |
2 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
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 |
6 |
0.50 |
Binding ≤ 10μM
|
GBRA1-1-E |
GABA Receptor Alpha-1 Subunit (cluster #1 Of 8), Eukaryotic |
Eukaryotes |
9 |
0.49 |
Binding ≤ 10μM
|
GBRA2-1-E |
GABA Receptor Alpha-2 Subunit (cluster #1 Of 8), Eukaryotic |
Eukaryotes |
8 |
0.49 |
Binding ≤ 10μM
|
GBRA2-1-E |
GABA Receptor Alpha-2 Subunit (cluster #1 Of 8), Eukaryotic |
Eukaryotes |
14 |
0.48 |
Binding ≤ 10μM
|
GBRA3-1-E |
GABA Receptor Alpha-3 Subunit (cluster #1 Of 8), Eukaryotic |
Eukaryotes |
8 |
0.49 |
Binding ≤ 10μM
|
GBRA3-1-E |
GABA Receptor Alpha-3 Subunit (cluster #1 Of 8), Eukaryotic |
Eukaryotes |
10 |
0.49 |
Binding ≤ 10μM
|
GBRA5-3-E |
GABA Receptor Alpha-5 Subunit (cluster #3 Of 8), Eukaryotic |
Eukaryotes |
2 |
0.53 |
Binding ≤ 10μM
|
GBRA5-3-E |
GABA Receptor Alpha-5 Subunit (cluster #3 Of 8), Eukaryotic |
Eukaryotes |
3 |
0.52 |
Binding ≤ 10μM
|
GBRA6-8-E |
GABA Receptor Alpha-6 Subunit (cluster #8 Of 8), Eukaryotic |
Eukaryotes |
134 |
0.42 |
Binding ≤ 10μM
|
GBRB2-6-E |
GABA Receptor Beta-2 Subunit (cluster #6 Of 7), Eukaryotic |
Eukaryotes |
9 |
0.49 |
Binding ≤ 10μM
|
GBRB3-1-E |
GABA Receptor Beta-3 Subunit (cluster #1 Of 6), Eukaryotic |
Eukaryotes |
3 |
0.52 |
Binding ≤ 10μM
|
GBRB3-1-E |
GABA Receptor Beta-3 Subunit (cluster #1 Of 6), Eukaryotic |
Eukaryotes |
8 |
0.49 |
Binding ≤ 10μM
|
GBRG2-1-E |
GABA Receptor Gamma-2 Subunit (cluster #1 Of 7), Eukaryotic |
Eukaryotes |
8 |
0.49 |
Binding ≤ 10μM
|
GBRG2-1-E |
GABA Receptor Gamma-2 Subunit (cluster #1 Of 7), Eukaryotic |
Eukaryotes |
9 |
0.49 |
Binding ≤ 10μM
|
Z104301-1-O |
GABA-A Receptor; Anion Channel (cluster #1 Of 8), Other |
Other |
1 |
0.55 |
Binding ≤ 10μM
|
Z50425-3-O |
Plasmodium Falciparum (cluster #3 Of 22), Other |
Other |
7943 |
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)
|
3.13 |
5.8 |
-11.22 |
1 |
6 |
0 |
73 |
314.341 |
5 |
↓
|
Mid
Mid (pH 6-8)
|
3.13 |
6.24 |
-37.38 |
2 |
6 |
1 |
75 |
315.349 |
5 |
↓
|
|
|
Analogs
-
6582775
-
-
13448368
-
-
20744554
-
-
26507437
-
-
26507550
-
Draw
Identity
99%
90%
80%
70%
Vendors
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 |
8 |
0.57 |
Binding ≤ 10μM
|
GBRA2-1-E |
GABA Receptor Alpha-2 Subunit (cluster #1 Of 8), Eukaryotic |
Eukaryotes |
0 |
0.00 |
Binding ≤ 10μM
|
GBRA3-1-E |
GABA Receptor Alpha-3 Subunit (cluster #1 Of 8), Eukaryotic |
Eukaryotes |
0 |
0.00 |
Binding ≤ 10μM
|
GBRA4-1-E |
GABA Receptor Alpha-4 Subunit (cluster #1 Of 7), Eukaryotic |
Eukaryotes |
400 |
0.45 |
Binding ≤ 10μM
|
GBRA5-6-E |
GABA Receptor Alpha-5 Subunit (cluster #6 Of 8), Eukaryotic |
Eukaryotes |
200 |
0.47 |
Binding ≤ 10μM
|
GBRA6-2-E |
GABA Receptor Alpha-6 Subunit (cluster #2 Of 8), Eukaryotic |
Eukaryotes |
17 |
0.54 |
Binding ≤ 10μM
|
GBRB1-1-E |
GABA Receptor Beta-1 Subunit (cluster #1 Of 6), Eukaryotic |
Eukaryotes |
400 |
0.45 |
Binding ≤ 10μM
|
GBRB3-1-E |
GABA Receptor Beta-3 Subunit (cluster #1 Of 6), Eukaryotic |
Eukaryotes |
17 |
0.54 |
Binding ≤ 10μM
|
GBRG2-1-E |
GABA Receptor Gamma-2 Subunit (cluster #1 Of 7), Eukaryotic |
Eukaryotes |
400 |
0.45 |
Binding ≤ 10μM
|
Z104301-1-O |
GABA-A Receptor; Anion Channel (cluster #1 Of 8), Other |
Other |
46 |
0.51 |
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)
|
2.85 |
7.11 |
-8.83 |
0 |
4 |
0 |
45 |
261.284 |
1 |
↓
|
Ref
Reference (pH 7)
|
2.85 |
6.99 |
-12.47 |
1 |
4 |
0 |
51 |
261.284 |
1 |
↓
|
|
|
Analogs
-
34925907
-
-
6116830
-
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)
|
3.53 |
7.63 |
-7.18 |
0 |
4 |
0 |
45 |
295.729 |
1 |
↓
|
Ref
Reference (pH 7)
|
3.52 |
7.51 |
-11.39 |
1 |
4 |
0 |
51 |
295.729 |
1 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
And 4 More
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
Z104301-1-O |
GABA-A Receptor; Anion Channel (cluster #1 Of 8), Other |
Other |
15 |
0.58 |
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)
|
2.33 |
8.73 |
-27.61 |
1 |
4 |
0 |
59 |
259.305 |
4 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
And 2 More
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
Z104301-1-O |
GABA-A Receptor; Anion Channel (cluster #1 Of 8), Other |
Other |
8880 |
0.35 |
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)
|
1.61 |
-0.53 |
-6.57 |
0 |
5 |
0 |
51 |
292.722 |
2 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
Z104301-1-O |
GABA-A Receptor; Anion Channel (cluster #1 Of 8), Other |
Other |
4350 |
0.40 |
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)
|
2.24 |
-2.92 |
-19.56 |
0 |
5 |
0 |
45 |
279.727 |
2 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
Z104301-1-O |
GABA-A Receptor; Anion Channel (cluster #1 Of 8), Other |
Other |
3260 |
0.40 |
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)
|
2.17 |
0.31 |
-6.15 |
0 |
4 |
0 |
42 |
276.723 |
2 |
↓
|
|
|
Analogs
-
39276012
-
Draw
Identity
99%
90%
80%
70%
Vendors
And 44 More
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
GBRA1-6-E |
GABA Receptor Alpha-1 Subunit (cluster #6 Of 8), Eukaryotic |
Eukaryotes |
14 |
0.65 |
Binding ≤ 10μM
|
GBRA3-7-E |
GABA Receptor Alpha-3 Subunit (cluster #7 Of 8), Eukaryotic |
Eukaryotes |
26 |
0.62 |
Binding ≤ 10μM
|
GBRB2-6-E |
GABA Receptor Beta-2 Subunit (cluster #6 Of 7), Eukaryotic |
Eukaryotes |
26 |
0.62 |
Binding ≤ 10μM
|
GBRG2-2-E |
GABA Receptor Gamma-2 Subunit (cluster #2 Of 7), Eukaryotic |
Eukaryotes |
26 |
0.62 |
Binding ≤ 10μM
|
Z104301-1-O |
GABA-A Receptor; Anion Channel (cluster #1 Of 8), Other |
Other |
16 |
0.64 |
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)
|
1.63 |
7.43 |
-24.37 |
1 |
4 |
0 |
59 |
296.12 |
3 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
Z104301-1-O |
GABA-A Receptor; Anion Channel (cluster #1 Of 8), Other |
Other |
54 |
0.57 |
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)
|
1.91 |
8.38 |
-23.72 |
1 |
4 |
0 |
59 |
245.278 |
5 |
↓
|
|
|
Analogs
-
33706217
-
-
33706218
-
Draw
Identity
99%
90%
80%
70%
Vendors
And 24 More
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
Z104301-1-O |
GABA-A Receptor; Anion Channel (cluster #1 Of 8), Other |
Other |
208 |
0.58 |
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)
|
1.10 |
7.23 |
-69.26 |
1 |
4 |
-1 |
73 |
216.216 |
2 |
↓
|
Lo
Low (pH 4.5-6)
|
1.10 |
4.73 |
-37.52 |
2 |
4 |
0 |
76 |
217.224 |
2 |
↓
|
Lo
Low (pH 4.5-6)
|
2.40 |
5.38 |
-39.14 |
2 |
4 |
0 |
74 |
217.224 |
2 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
And 16 More
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
Z104301-1-O |
GABA-A Receptor; Anion Channel (cluster #1 Of 8), Other |
Other |
20 |
0.60 |
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)
|
1.73 |
8.2 |
-27.7 |
1 |
4 |
0 |
59 |
245.278 |
4 |
↓
|
|
|
Analogs
-
38458169
-
-
38476252
-
Draw
Identity
99%
90%
80%
70%
Vendors
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
Z104301-1-O |
GABA-A Receptor; Anion Channel (cluster #1 Of 8), Other |
Other |
4480 |
0.42 |
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)
|
3.59 |
9.05 |
-8.25 |
0 |
3 |
0 |
31 |
255.708 |
2 |
↓
|
Lo
Low (pH 4.5-6)
|
3.59 |
9.33 |
-38.93 |
1 |
3 |
1 |
32 |
256.716 |
2 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
And 36 More
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
Z104301-1-O |
GABA-A Receptor; Anion Channel (cluster #1 Of 8), Other |
Other |
122 |
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)
|
1.71 |
7.79 |
-29.17 |
1 |
4 |
0 |
59 |
285.221 |
4 |
↓
|
Hi
High (pH 8-9.5)
|
3.01 |
7.36 |
-37.21 |
0 |
4 |
-1 |
62 |
284.213 |
4 |
↓
|
|
|
Analogs
-
4214436
-
Draw
Identity
99%
90%
80%
70%
Vendors
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
GLRA1-1-E |
Glycine Receptor Subunit Alpha-1 (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
1500 |
0.21 |
Binding ≤ 10μM
|
GLRA2-1-E |
Glycine Receptor Subunit Alpha-2 (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
1500 |
0.21 |
Binding ≤ 10μM
|
GLRA3-1-E |
Glycine Receptor Alpha-3 Chain (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
1500 |
0.21 |
Binding ≤ 10μM
|
Z104301-1-O |
GABA-A Receptor; Anion Channel (cluster #1 Of 8), Other |
Other |
3400 |
0.20 |
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)
|
-0.16 |
-0.56 |
-30.95 |
5 |
11 |
0 |
164 |
563.625 |
7 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
GBRA1-6-E |
GABA Receptor Alpha-1 Subunit (cluster #6 Of 8), Eukaryotic |
Eukaryotes |
1 |
0.74 |
Binding ≤ 10μM
|
GBRA1-6-E |
GABA Receptor Alpha-1 Subunit (cluster #6 Of 8), Eukaryotic |
Eukaryotes |
2 |
0.72 |
Binding ≤ 10μM
|
GBRA2-5-E |
GABA Receptor Alpha-2 Subunit (cluster #5 Of 8), Eukaryotic |
Eukaryotes |
4 |
0.69 |
Binding ≤ 10μM
|
GBRA3-7-E |
GABA Receptor Alpha-3 Subunit (cluster #7 Of 8), Eukaryotic |
Eukaryotes |
5 |
0.68 |
Binding ≤ 10μM
|
GBRA4-1-E |
GABA Receptor Alpha-4 Subunit (cluster #1 Of 7), Eukaryotic |
Eukaryotes |
7 |
0.67 |
Binding ≤ 10μM
|
GBRA5-3-E |
GABA Receptor Alpha-5 Subunit (cluster #3 Of 8), Eukaryotic |
Eukaryotes |
5 |
0.68 |
Binding ≤ 10μM
|
GBRA5-3-E |
GABA Receptor Alpha-5 Subunit (cluster #3 Of 8), Eukaryotic |
Eukaryotes |
58 |
0.60 |
Binding ≤ 10μM
|
GBRA6-8-E |
GABA Receptor Alpha-6 Subunit (cluster #8 Of 8), Eukaryotic |
Eukaryotes |
8 |
0.67 |
Binding ≤ 10μM
|
GBRB1-1-E |
GABA Receptor Beta-1 Subunit (cluster #1 Of 6), Eukaryotic |
Eukaryotes |
4 |
0.69 |
Binding ≤ 10μM
|
GBRB2-6-E |
GABA Receptor Beta-2 Subunit (cluster #6 Of 7), Eukaryotic |
Eukaryotes |
8 |
0.67 |
Binding ≤ 10μM
|
GBRB3-2-E |
GABA Receptor Beta-3 Subunit (cluster #2 Of 6), Eukaryotic |
Eukaryotes |
4 |
0.69 |
Binding ≤ 10μM
|
GBRD-5-E |
GABA Receptor Delta Subunit (cluster #5 Of 5), Eukaryotic |
Eukaryotes |
4 |
0.69 |
Binding ≤ 10μM
|
GBRE-5-E |
GABA Receptor Epsilon Subunit (cluster #5 Of 5), Eukaryotic |
Eukaryotes |
4 |
0.69 |
Binding ≤ 10μM
|
GBRG1-1-E |
GABA Receptor Gamma-1 Subunit (cluster #1 Of 7), Eukaryotic |
Eukaryotes |
4 |
0.69 |
Binding ≤ 10μM
|
GBRG2-2-E |
GABA Receptor Gamma-2 Subunit (cluster #2 Of 7), Eukaryotic |
Eukaryotes |
3 |
0.70 |
Binding ≤ 10μM
|
GBRP-5-E |
GABA Receptor Pi Subunit (cluster #5 Of 6), Eukaryotic |
Eukaryotes |
4 |
0.69 |
Binding ≤ 10μM
|
GBRR1-1-E |
GABA Receptor Rho-1 Subunit (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
4 |
0.69 |
Binding ≤ 10μM
|
GBRR2-1-E |
GABA Receptor Rho-2 Subunit (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
4 |
0.69 |
Binding ≤ 10μM
|
Q91ZM7-1-E |
GABA Receptor Theta Subunit (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
4 |
0.69 |
Binding ≤ 10μM
|
Z104301-1-O |
GABA-A Receptor; Anion Channel (cluster #1 Of 8), Other |
Other |
5 |
0.68 |
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)
|
2.66 |
5.56 |
-9.44 |
1 |
4 |
0 |
55 |
226.235 |
2 |
↓
|
Mid
Mid (pH 6-8)
|
2.66 |
6.01 |
-33.94 |
2 |
4 |
1 |
56 |
227.243 |
2 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
Z104301-1-O |
GABA-A Receptor; Anion Channel (cluster #1 Of 8), Other |
Other |
3 |
0.54 |
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)
|
2.09 |
8.32 |
-12.52 |
0 |
6 |
0 |
64 |
319.386 |
3 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Popular Name:
1,2,4-Triazolo(3,4-a)phthalazin-6-amine, N,N-bis(2-methoxyethyl)-3-(4-methoxyphenyl)-; BRN 4768157; LS-156550; N,N-Bis(2-methoxyethyl)-3-(4-methoxyphenyl)-1,2,4-triazolo(3,4-a)phthalazin-6-amine
1,2,4-Triazolo(3,4-a)phthalazin-…
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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)
|
3.73 |
0.11 |
-16.91 |
0 |
8 |
0 |
74 |
407.474 |
9 |
↓
|
|
|
Analogs
-
23658
-
Draw
Identity
99%
90%
80%
70%
Vendors
And 1 More
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
Z104301-1-O |
GABA-A Receptor; Anion Channel (cluster #1 Of 8), Other |
Other |
3890 |
0.33 |
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)
|
4.33 |
9.31 |
-11.23 |
1 |
4 |
0 |
55 |
302.333 |
3 |
↓
|
Mid
Mid (pH 6-8)
|
4.33 |
9.68 |
-27.2 |
2 |
4 |
1 |
56 |
303.341 |
3 |
↓
|
|
|
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)
|
3.54 |
7.29 |
-9.04 |
1 |
4 |
0 |
55 |
254.289 |
4 |
↓
|
Mid
Mid (pH 6-8)
|
3.54 |
7.74 |
-33.43 |
2 |
4 |
1 |
56 |
255.297 |
4 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
And 24 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)
|
2.37 |
5.41 |
-33.63 |
2 |
2 |
1 |
30 |
169.207 |
0 |
↓
|
Mid
Mid (pH 6-8)
|
2.37 |
4.93 |
-6.31 |
1 |
2 |
0 |
29 |
168.199 |
0 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
And 4 More
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
Z104301-1-O |
GABA-A Receptor; Anion Channel (cluster #1 Of 8), Other |
Other |
120 |
0.57 |
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)
|
2.99 |
8.11 |
-10.94 |
0 |
4 |
0 |
44 |
246.291 |
3 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
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 |
2 |
0.49 |
Binding ≤ 10μM
|
GBRA2-1-E |
GABA Receptor Alpha-2 Subunit (cluster #1 Of 8), Eukaryotic |
Eukaryotes |
2 |
0.49 |
Binding ≤ 10μM
|
GBRA3-1-E |
GABA Receptor Alpha-3 Subunit (cluster #1 Of 8), Eukaryotic |
Eukaryotes |
6 |
0.46 |
Binding ≤ 10μM
|
GBRA4-1-E |
GABA Receptor Alpha-4 Subunit (cluster #1 Of 7), Eukaryotic |
Eukaryotes |
2 |
0.49 |
Binding ≤ 10μM
|
GBRA5-1-E |
GABA Receptor Alpha-5 Subunit (cluster #1 Of 8), Eukaryotic |
Eukaryotes |
2 |
0.49 |
Binding ≤ 10μM
|
GBRA6-2-E |
GABA Receptor Alpha-6 Subunit (cluster #2 Of 8), Eukaryotic |
Eukaryotes |
603 |
0.35 |
Binding ≤ 10μM
|
GBRB1-1-E |
GABA Receptor Beta-1 Subunit (cluster #1 Of 6), Eukaryotic |
Eukaryotes |
2 |
0.49 |
Binding ≤ 10μM
|
GBRB2-1-E |
GABA Receptor Beta-2 Subunit (cluster #1 Of 7), Eukaryotic |
Eukaryotes |
603 |
0.35 |
Binding ≤ 10μM
|
GBRB3-1-E |
GABA Receptor Beta-3 Subunit (cluster #1 Of 6), Eukaryotic |
Eukaryotes |
2 |
0.49 |
Binding ≤ 10μM
|
GBRD-1-E |
GABA Receptor Delta Subunit (cluster #1 Of 5), Eukaryotic |
Eukaryotes |
2 |
0.49 |
Binding ≤ 10μM
|
GBRE-1-E |
GABA Receptor Epsilon Subunit (cluster #1 Of 5), Eukaryotic |
Eukaryotes |
2 |
0.49 |
Binding ≤ 10μM
|
GBRG1-1-E |
GABA Receptor Gamma-1 Subunit (cluster #1 Of 7), Eukaryotic |
Eukaryotes |
2 |
0.49 |
Binding ≤ 10μM
|
GBRG2-1-E |
GABA Receptor Gamma-2 Subunit (cluster #1 Of 7), Eukaryotic |
Eukaryotes |
603 |
0.35 |
Binding ≤ 10μM
|
GBRG3-4-E |
GABA Receptor Gamma-3 Subunit (cluster #4 Of 7), Eukaryotic |
Eukaryotes |
2 |
0.49 |
Binding ≤ 10μM
|
GBRR1-1-E |
GABA Receptor Rho-1 Subunit (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
2 |
0.49 |
Binding ≤ 10μM
|
Q91ZM7-1-E |
GABA Receptor Theta Subunit (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
2 |
0.49 |
Binding ≤ 10μM
|
Z104301-1-O |
GABA-A Receptor; Anion Channel (cluster #1 Of 8), Other |
Other |
2 |
0.49 |
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)
|
3.24 |
0.19 |
-20.56 |
0 |
7 |
0 |
78 |
335.367 |
3 |
↓
|
Mid
Mid (pH 6-8)
|
-1.00 |
0.4 |
-40.43 |
1 |
7 |
1 |
80 |
336.375 |
2 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
Z104301-1-O |
GABA-A Receptor; Anion Channel (cluster #1 Of 8), Other |
Other |
56 |
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)
|
3.53 |
1.57 |
-11.95 |
0 |
5 |
0 |
56 |
295.342 |
4 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
Z104301-1-O |
GABA-A Receptor; Anion Channel (cluster #1 Of 8), Other |
Other |
528 |
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)
|
3.42 |
8.81 |
-25.48 |
1 |
2 |
1 |
17 |
271.771 |
1 |
↓
|
Mid
Mid (pH 6-8)
|
3.42 |
7.99 |
-4.22 |
0 |
2 |
0 |
16 |
270.763 |
1 |
↓
|
|
|
Analogs
-
13741323
-
-
35786837
-
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)
|
3.36 |
4.54 |
-12.43 |
1 |
5 |
0 |
60 |
291.31 |
2 |
↓
|
Ref
Reference (pH 7)
|
2.90 |
6.28 |
-12.66 |
1 |
5 |
0 |
60 |
291.31 |
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)
|
4.22 |
7.07 |
-10.5 |
2 |
3 |
0 |
44 |
257.296 |
0 |
↓
|
Lo
Low (pH 4.5-6)
|
4.22 |
7.33 |
-31.17 |
3 |
3 |
1 |
46 |
258.304 |
0 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
And 1 More
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
Z104301-1-O |
GABA-A Receptor; Anion Channel (cluster #1 Of 8), Other |
Other |
840 |
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)
|
1.87 |
7.58 |
-50.93 |
0 |
5 |
-1 |
67 |
257.269 |
3 |
↓
|
Lo
Low (pH 4.5-6)
|
1.87 |
7.25 |
-26.06 |
2 |
5 |
1 |
66 |
259.285 |
3 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
And 7 More
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 |
74 |
0.48 |
Binding ≤ 10μM
|
GBRA2-1-E |
GABA Receptor Alpha-2 Subunit (cluster #1 Of 8), Eukaryotic |
Eukaryotes |
140 |
0.46 |
Binding ≤ 10μM
|
GBRA2-1-E |
GABA Receptor Alpha-2 Subunit (cluster #1 Of 8), Eukaryotic |
Eukaryotes |
140 |
0.46 |
Binding ≤ 10μM
|
GBRA3-1-E |
GABA Receptor Alpha-3 Subunit (cluster #1 Of 8), Eukaryotic |
Eukaryotes |
140 |
0.46 |
Binding ≤ 10μM
|
GBRA4-1-E |
GABA Receptor Alpha-4 Subunit (cluster #1 Of 7), Eukaryotic |
Eukaryotes |
140 |
0.46 |
Binding ≤ 10μM
|
GBRA5-1-E |
GABA Receptor Alpha-5 Subunit (cluster #1 Of 8), Eukaryotic |
Eukaryotes |
140 |
0.46 |
Binding ≤ 10μM
|
GBRA6-8-E |
GABA Receptor Alpha-6 Subunit (cluster #8 Of 8), Eukaryotic |
Eukaryotes |
140 |
0.46 |
Binding ≤ 10μM
|
GBRB3-1-E |
GABA Receptor Beta-3 Subunit (cluster #1 Of 6), Eukaryotic |
Eukaryotes |
74 |
0.48 |
Binding ≤ 10μM
|
GBRG1-1-E |
GABA Receptor Gamma-1 Subunit (cluster #1 Of 7), Eukaryotic |
Eukaryotes |
140 |
0.46 |
Binding ≤ 10μM
|
GBRG2-1-E |
GABA Receptor Gamma-2 Subunit (cluster #1 Of 7), Eukaryotic |
Eukaryotes |
74 |
0.48 |
Binding ≤ 10μM
|
GBRA1-1-E |
GABA Receptor Alpha-1 Subunit (cluster #1 Of 5), Eukaryotic |
Eukaryotes |
8 |
0.54 |
Functional ≤ 10μM
|
GBRA2-1-E |
GABA Receptor Alpha-2 Subunit (cluster #1 Of 4), Eukaryotic |
Eukaryotes |
8 |
0.54 |
Functional ≤ 10μM
|
GBRA3-1-E |
GABA Receptor Alpha-3 Subunit (cluster #1 Of 4), Eukaryotic |
Eukaryotes |
8 |
0.54 |
Functional ≤ 10μM
|
GBRA4-1-E |
GABA Receptor Alpha-4 Subunit (cluster #1 Of 4), Eukaryotic |
Eukaryotes |
8 |
0.54 |
Functional ≤ 10μM
|
GBRA5-3-E |
GABA Receptor Alpha-5 Subunit (cluster #3 Of 4), Eukaryotic |
Eukaryotes |
8 |
0.54 |
Functional ≤ 10μM
|
GBRA6-3-E |
GABA Receptor Alpha-6 Subunit (cluster #3 Of 4), Eukaryotic |
Eukaryotes |
8 |
0.54 |
Functional ≤ 10μM
|
GBRB3-1-E |
GABA Receptor Beta-3 Subunit (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
240 |
0.44 |
Functional ≤ 10μM
|
GBRG2-1-E |
GABA Receptor Gamma-2 Subunit (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
240 |
0.44 |
Functional ≤ 10μM
|
Z104301-1-O |
GABA-A Receptor; Anion Channel (cluster #1 Of 8), Other |
Other |
74 |
0.48 |
Binding ≤ 10μM
|
Z104301-1-O |
GABA-A Receptor; Anion Channel (cluster #1 Of 8), Other |
Other |
74 |
0.48 |
Binding ≤ 10μM
|
Z104301-1-O |
GABA-A Receptor; Anion Channel (cluster #1 Of 2), Other |
Other |
240 |
0.44 |
Functional ≤ 10μM
|
Z50594-1-O |
Mus Musculus (cluster #1 Of 9), Other |
Other |
240 |
0.44 |
Functional ≤ 10μM
|
Z50597-1-O |
Rattus Norvegicus (cluster #1 Of 12), Other |
Other |
240 |
0.44 |
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)
|
-1.92 |
7.14 |
-54.86 |
2 |
6 |
0 |
92 |
287.319 |
6 |
↓
|
|
|
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)
|
1.93 |
-0.28 |
-16.89 |
0 |
7 |
0 |
77 |
357.801 |
2 |
↓
|
Mid
Mid (pH 6-8)
|
-1.16 |
-0.06 |
-43.64 |
1 |
7 |
1 |
78 |
358.809 |
1 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
GBRA1-6-E |
GABA Receptor Alpha-1 Subunit (cluster #6 Of 8), Eukaryotic |
Eukaryotes |
1 |
0.63 |
Binding ≤ 10μM
|
GBRA1-6-E |
GABA Receptor Alpha-1 Subunit (cluster #6 Of 8), Eukaryotic |
Eukaryotes |
1 |
0.63 |
Binding ≤ 10μM
|
GBRA2-5-E |
GABA Receptor Alpha-2 Subunit (cluster #5 Of 8), Eukaryotic |
Eukaryotes |
15 |
0.55 |
Binding ≤ 10μM
|
GBRA2-5-E |
GABA Receptor Alpha-2 Subunit (cluster #5 Of 8), Eukaryotic |
Eukaryotes |
15 |
0.55 |
Binding ≤ 10μM
|
GBRA3-7-E |
GABA Receptor Alpha-3 Subunit (cluster #7 Of 8), Eukaryotic |
Eukaryotes |
19 |
0.54 |
Binding ≤ 10μM
|
GBRA3-7-E |
GABA Receptor Alpha-3 Subunit (cluster #7 Of 8), Eukaryotic |
Eukaryotes |
19 |
0.54 |
Binding ≤ 10μM
|
GBRA4-1-E |
GABA Receptor Alpha-4 Subunit (cluster #1 Of 7), Eukaryotic |
Eukaryotes |
1000 |
0.42 |
Binding ≤ 10μM
|
GBRA5-3-E |
GABA Receptor Alpha-5 Subunit (cluster #3 Of 8), Eukaryotic |
Eukaryotes |
111 |
0.49 |
Binding ≤ 10μM
|
GBRA5-3-E |
GABA Receptor Alpha-5 Subunit (cluster #3 Of 8), Eukaryotic |
Eukaryotes |
111 |
0.49 |
Binding ≤ 10μM
|
GBRB3-2-E |
GABA Receptor Beta-3 Subunit (cluster #2 Of 6), Eukaryotic |
Eukaryotes |
19 |
0.54 |
Binding ≤ 10μM
|
GBRB3-2-E |
GABA Receptor Beta-3 Subunit (cluster #2 Of 6), Eukaryotic |
Eukaryotes |
19 |
0.54 |
Binding ≤ 10μM
|
GBRG2-2-E |
GABA Receptor Gamma-2 Subunit (cluster #2 Of 7), Eukaryotic |
Eukaryotes |
19 |
0.54 |
Binding ≤ 10μM
|
GBRG2-2-E |
GABA Receptor Gamma-2 Subunit (cluster #2 Of 7), Eukaryotic |
Eukaryotes |
19 |
0.54 |
Binding ≤ 10μM
|
Z104301-1-O |
GABA-A Receptor; Anion Channel (cluster #1 Of 8), Other |
Other |
10 |
0.56 |
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)
|
3.85 |
0.6 |
-9.17 |
1 |
4 |
0 |
54 |
268.316 |
3 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
Z104301-1-O |
GABA-A Receptor; Anion Channel (cluster #1 Of 8), Other |
Other |
695 |
0.37 |
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)
|
4.94 |
11.61 |
-9.61 |
0 |
4 |
0 |
44 |
349.217 |
5 |
↓
|
Mid
Mid (pH 6-8)
|
4.94 |
12.06 |
-31.49 |
1 |
4 |
1 |
45 |
350.225 |
5 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
Z104301-1-O |
GABA-A Receptor; Anion Channel (cluster #1 Of 8), Other |
Other |
1170 |
0.38 |
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)
|
4.26 |
11.1 |
-11.08 |
0 |
4 |
0 |
44 |
314.772 |
5 |
↓
|
Mid
Mid (pH 6-8)
|
4.26 |
11.55 |
-28.87 |
1 |
4 |
1 |
45 |
315.78 |
5 |
↓
|
|