Substance Information
In ZINC since |
Heavy atoms |
Benign functionality |
October 31st, 2005 |
25 |
Yes
|
Other Names:
9H-Imidazo[1,5-a]pyrrolo[2,1-c][1,4]benzodiazepine-1-carboxylicacid, 11,12,13,13a-tetrahydro-7-methoxy-9-oxo-, ethyl ester, (13aS)-
BRD-A84389091-001-01-1
DNC003524
FG-8094
L-655,708
MFCD02684528
NCGC00025115-02
Download:
MOL2
SDF
SMILES
Flexibase
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)
|
1.34 |
8.16 |
-15.95 |
0 |
7 |
0 |
74 |
341.367 |
4 |
↓
|
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 |
49 |
0.41 |
Binding ≤ 10μM
|
GBRA2-1-E |
GABA Receptor Alpha-2 Subunit (cluster #1 Of 8), Eukaryotic |
Eukaryotes |
27 |
0.42 |
Binding ≤ 10μM
|
GBRA3-1-E |
GABA Receptor Alpha-3 Subunit (cluster #1 Of 8), Eukaryotic |
Eukaryotes |
28 |
0.42 |
Binding ≤ 10μM
|
GBRA5-1-E |
GABA Receptor Alpha-5 Subunit (cluster #1 Of 8), Eukaryotic |
Eukaryotes |
0 |
0.00 |
Binding ≤ 10μM
|
GBRA6-2-E |
GABA Receptor Alpha-6 Subunit (cluster #2 Of 8), Eukaryotic |
Eukaryotes |
83 |
0.40 |
Binding ≤ 10μM
|
GBRB3-1-E |
GABA Receptor Beta-3 Subunit (cluster #1 Of 6), Eukaryotic |
Eukaryotes |
83 |
0.40 |
Binding ≤ 10μM
|
GBRG2-1-E |
GABA Receptor Gamma-2 Subunit (cluster #1 Of 7), Eukaryotic |
Eukaryotes |
83 |
0.40 |
Binding ≤ 10μM
|
ChEMBL Target Annotations
Uniprot |
Swissprot |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
GBRA1_HUMAN |
P14867
|
GABA Receptor Alpha-1 Subunit, Human |
44 |
0.41 |
Binding ≤ 1μM
|
GBRA2_HUMAN |
P47869
|
GABA Receptor Alpha-2 Subunit, Human |
22 |
0.43 |
Binding ≤ 1μM
|
GBRA3_HUMAN |
P34903
|
GABA Receptor Alpha-3 Subunit, Human |
11 |
0.45 |
Binding ≤ 1μM
|
GBRA5_HUMAN |
P31644
|
GABA Receptor Alpha-5 Subunit, Human |
0.4 |
0.53 |
Binding ≤ 1μM
|
GBRA6_HUMAN |
Q16445
|
GABA Receptor Alpha-6 Subunit, Human |
83 |
0.40 |
Binding ≤ 1μM
|
GBRB3_HUMAN |
P28472
|
GABA Receptor Beta-3 Subunit, Human |
0.4 |
0.53 |
Binding ≤ 1μM
|
GBRG2_HUMAN |
P18507
|
GABA Receptor Gamma-2 Subunit, Human |
0.4 |
0.53 |
Binding ≤ 1μM
|
GBRA1_HUMAN |
P14867
|
GABA Receptor Alpha-1 Subunit, Human |
44 |
0.41 |
Binding ≤ 10μM
|
GBRA2_HUMAN |
P47869
|
GABA Receptor Alpha-2 Subunit, Human |
22 |
0.43 |
Binding ≤ 10μM
|
GBRA3_HUMAN |
P34903
|
GABA Receptor Alpha-3 Subunit, Human |
11 |
0.45 |
Binding ≤ 10μM
|
GBRA5_HUMAN |
P31644
|
GABA Receptor Alpha-5 Subunit, Human |
0.4 |
0.53 |
Binding ≤ 10μM
|
GBRA6_HUMAN |
Q16445
|
GABA Receptor Alpha-6 Subunit, Human |
83 |
0.40 |
Binding ≤ 10μM
|
GBRB3_HUMAN |
P28472
|
GABA Receptor Beta-3 Subunit, Human |
0.4 |
0.53 |
Binding ≤ 10μM
|
GBRG2_HUMAN |
P18507
|
GABA Receptor Gamma-2 Subunit, Human |
0.4 |
0.53 |
Binding ≤ 10μM
|
Reactome Annotations from Targets (via Uniprot)
Description |
Species |
GABA A receptor activation |
|
Ligand-gated ion channel transport |
|
No pre-computed analogs available. Try a structural similarity search.