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Compile Data Set for Download or QSAR

Found 7 hits Enz. Inhib. hit(s) with Target = 'GABA-A receptor; alpha-5/beta-3/gamma-2' and Ligand = 'BDBM50000766'   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
GABA-A receptor; alpha-5/beta-3/gamma-2


(Homo sapiens (Human))
BDBM50000766
PNG
(CHEMBL12 | DIAZEPAM | US9271961, Diazepam)
Show SMILES CN1c2ccc(Cl)cc2C(=NCC1=O)c1ccccc1 |c:10|
Show InChI InChI=1S/C16H13ClN2O/c1-19-14-8-7-12(17)9-13(14)16(18-10-15(19)20)11-5-3-2-4-6-11/h2-9H,10H2,1H3
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11n/an/an/an/an/an/an/an/a



Merck Sharp and Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity for human GABA-A receptor alpha5-beta3-gamma2 subunits in L(tk-) cells


J Med Chem 47: 1807-22 (2004)


Article DOI: 10.1021/jm031020p
BindingDB Entry DOI: 10.7270/Q2959H0R
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
GABA-A receptor; alpha-5/beta-3/gamma-2


(Homo sapiens (Human))
BDBM50000766
PNG
(CHEMBL12 | DIAZEPAM | US9271961, Diazepam)
Show SMILES CN1c2ccc(Cl)cc2C(=NCC1=O)c1ccccc1 |c:10|
Show InChI InChI=1S/C16H13ClN2O/c1-19-14-8-7-12(17)9-13(14)16(18-10-15(19)20)11-5-3-2-4-6-11/h2-9H,10H2,1H3
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11n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of [3H]-Ro-15-1788 binding to recombinant human gamma-aminobutyric-acid A receptor alpha5-beta3-gamma2 subtype expressed in L (tk-) cells


J Med Chem 48: 1367-83 (2005)


Article DOI: 10.1021/jm040883v
BindingDB Entry DOI: 10.7270/Q2ZW1KD2
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
GABA-A receptor; alpha-5/beta-3/gamma-2


(Homo sapiens (Human))
BDBM50000766
PNG
(CHEMBL12 | DIAZEPAM | US9271961, Diazepam)
Show SMILES CN1c2ccc(Cl)cc2C(=NCC1=O)c1ccccc1 |c:10|
Show InChI InChI=1S/C16H13ClN2O/c1-19-14-8-7-12(17)9-13(14)16(18-10-15(19)20)11-5-3-2-4-6-11/h2-9H,10H2,1H3
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11n/an/an/an/an/an/an/an/a



University of Wisconsin-Milwaukee

Curated by ChEMBL


Assay Description
Binding affinity for human recombinant gamma-aminobutyric-acid (GABA) A receptor alpha-5-beta-3-gamma-2


J Med Chem 43: 71-95 (2000)


BindingDB Entry DOI: 10.7270/Q2W37X0J
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
GABA-A receptor; alpha-5/beta-3/gamma-2


(Homo sapiens (Human))
BDBM50000766
PNG
(CHEMBL12 | DIAZEPAM | US9271961, Diazepam)
Show SMILES CN1c2ccc(Cl)cc2C(=NCC1=O)c1ccccc1 |c:10|
Show InChI InChI=1S/C16H13ClN2O/c1-19-14-8-7-12(17)9-13(14)16(18-10-15(19)20)11-5-3-2-4-6-11/h2-9H,10H2,1H3
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11n/an/an/an/an/an/an/an/a



Merck Sharp Laboratory

Curated by ChEMBL


Assay Description
Displacement of [3H]Ro-151788 from human recombinant GABAA alpha5 in combination with beta3gamma2 expressed in L(tk-) cells


J Med Chem 49: 35-8 (2006)


Article DOI: 10.1021/jm051065l
BindingDB Entry DOI: 10.7270/Q21R6RBC
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
GABA-A receptor; alpha-5/beta-3/gamma-2


(Homo sapiens (Human))
BDBM50000766
PNG
(CHEMBL12 | DIAZEPAM | US9271961, Diazepam)
Show SMILES CN1c2ccc(Cl)cc2C(=NCC1=O)c1ccccc1 |c:10|
Show InChI InChI=1S/C16H13ClN2O/c1-19-14-8-7-12(17)9-13(14)16(18-10-15(19)20)11-5-3-2-4-6-11/h2-9H,10H2,1H3
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11.2n/an/an/an/an/an/an/an/a



Merck Sharp and Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity towards human alpha5-beta3-gamma2 GABA-A receptor using [3H]-Ro-15-1788 expressed in L(tk-) cells


J Med Chem 47: 3642-57 (2004)


Article DOI: 10.1021/jm0407613
BindingDB Entry DOI: 10.7270/Q2RB7423
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
GABA-A receptor; alpha-5/beta-3/gamma-2


(Homo sapiens (Human))
BDBM50000766
PNG
(CHEMBL12 | DIAZEPAM | US9271961, Diazepam)
Show SMILES CN1c2ccc(Cl)cc2C(=NCC1=O)c1ccccc1 |c:10|
Show InChI InChI=1S/C16H13ClN2O/c1-19-14-8-7-12(17)9-13(14)16(18-10-15(19)20)11-5-3-2-4-6-11/h2-9H,10H2,1H3
PDB

KEGG

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CHEMBL
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Article
PubMed
n/an/a 17n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant GABAA alpha5beta3gamma2 expressed in Xenopous laevis oocytes by patch clamp technique


J Med Chem 56: 593-624 (2013)


Article DOI: 10.1021/jm3011433
BindingDB Entry DOI: 10.7270/Q23B61GZ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
GABA-A receptor; alpha-5/beta-3/gamma-2


(Homo sapiens (Human))
BDBM50000766
PNG
(CHEMBL12 | DIAZEPAM | US9271961, Diazepam)
Show SMILES CN1c2ccc(Cl)cc2C(=NCC1=O)c1ccccc1 |c:10|
Show InChI InChI=1S/C16H13ClN2O/c1-19-14-8-7-12(17)9-13(14)16(18-10-15(19)20)11-5-3-2-4-6-11/h2-9H,10H2,1H3
PDB

KEGG

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CHEMBL
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KEGG
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PC cid
PC sid
PDB
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PDB
Article
PubMed
n/an/an/an/a 45n/an/an/an/a



AstraZeneca Pharmaceuticals

Curated by ChEMBL


Assay Description
Binding affinity to human alpha5beta3gamma2 GABA receptor expressed in Xenopus laevis oocytes


Bioorg Med Chem 18: 8374-82 (2010)


Article DOI: 10.1016/j.bmc.2010.09.058
BindingDB Entry DOI: 10.7270/Q2FB536X
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)