Compile Data Set for Download or QSAR

Found 8 hits Enz. Inhib. hit(s) with all data for entry = 50012728   

Target/Host (Institution)	Ligand	Target/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	pH	Temp °C
Gamma-aminobutyric acid receptor subunit alpha-1/beta-2/gamma-2 (Rattus norvegicus (Rat))	BDBM50122013 (8-Chloro-5-oxy-benzo[e]pyrazolo[5,1-c][1,2,4]triaz...) Show SMILES [O-][n+]1nc2c(cnn2c2cc(Cl)ccc12)C(=O)OCc1cccs1 Show InChI InChI=1S/C15H9ClN4O3S/c16-9-3-4-12-13(6-9)19-14(18-20(12)22)11(7-17-19)15(21)23-8-10-2-1-5-24-10/h1-7H,8H2	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Università degli Studi di Firenze Curated by ChEMBL					Assay Description Displacement of [3H]-Ro-15-1788 from rat GABA-A receptor alpha1-beta2-gamma2 subunits expressed in HEK293 cells				J Med Chem 45: 5710-20 (2002) BindingDB Entry DOI: 10.7270/Q2GF0SWM
					More data for this Ligand-Target Pair
Gamma-aminobutyric acid receptor subunit alpha-1/beta-2/gamma-2 (Rattus norvegicus (Rat))	BDBM50078032 (8-Chloro-3-thiophen-3-yl-benzo[e]pyrazolo[5,1-c][1...) Show SMILES [O-][n+]1nc2c(cnn2c2cc(Cl)ccc12)-c1ccsc1 Show InChI InChI=1S/C13H7ClN4OS/c14-9-1-2-11-12(5-9)17-13(16-18(11)19)10(6-15-17)8-3-4-20-7-8/h1-7H	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	PubMed	4.10	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Università degli Studi di Firenze Curated by ChEMBL					Assay Description Displacement of [3H]-Ro-15-1788 from rat GABA-A receptor alpha1-beta2-gamma2 subunits expressed in HEK293 cells				J Med Chem 45: 5710-20 (2002) BindingDB Entry DOI: 10.7270/Q2GF0SWM
					More data for this Ligand-Target Pair
Gamma-aminobutyric acid receptor subunit alpha-3/beta-2/gamma-2 (Rattus norvegicus (Rat)-RAT)	BDBM50122013 (8-Chloro-5-oxy-benzo[e]pyrazolo[5,1-c][1,2,4]triaz...) Show SMILES [O-][n+]1nc2c(cnn2c2cc(Cl)ccc12)C(=O)OCc1cccs1 Show InChI InChI=1S/C15H9ClN4O3S/c16-9-3-4-12-13(6-9)19-14(18-20(12)22)11(7-17-19)15(21)23-8-10-2-1-5-24-10/h1-7H,8H2	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	12	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Università degli Studi di Firenze Curated by ChEMBL					Assay Description Displacement of [3H]-Ro-15-1788 from rat GABA-A receptor alpha3-beta2-gamma2 subunits expressed in HEK293 cells				J Med Chem 45: 5710-20 (2002) BindingDB Entry DOI: 10.7270/Q2GF0SWM
					More data for this Ligand-Target Pair
Gamma-aminobutyric acid receptor subunit alpha-3/beta-2/gamma-2 (Rattus norvegicus (Rat)-RAT)	BDBM50000766 (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 UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL DrugBank KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	PDB PubMed	13.9	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Università degli Studi di Firenze Curated by ChEMBL					Assay Description Displacement of [3H]-Ro-15-1788 from rat GABA-A receptor alpha3-beta2-gamma2 subunits expressed in HEK293 cells				J Med Chem 45: 5710-20 (2002) BindingDB Entry DOI: 10.7270/Q2GF0SWM
					More data for this Ligand-Target Pair				3D Structure (crystal)
Gamma-aminobutyric acid receptor subunit alpha-1/beta-2/gamma-2 (Rattus norvegicus (Rat))	BDBM50000766 (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 UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL DrugBank KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	PDB PubMed	14	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Università degli Studi di Firenze Curated by ChEMBL					Assay Description Displacement of [3H]-Ro-15-1788 from rat GABA-A receptor alpha1-beta2-gamma2 subunits expressed in HEK293 cells				J Med Chem 45: 5710-20 (2002) BindingDB Entry DOI: 10.7270/Q2GF0SWM
					More data for this Ligand-Target Pair				3D Structure (crystal)
Gamma-aminobutyric acid receptor subunit alpha-1/beta-2/gamma-2 (Rattus norvegicus (Rat))	BDBM26266 (Ambien | CHEMBL911 | Dalparan | N,N-dimethyl-2-[6-...) Show SMILES CN(C)C(=O)Cc1c(nc2ccc(C)cn12)-c1ccc(C)cc1 Show InChI InChI=1S/C19H21N3O/c1-13-5-8-15(9-6-13)19-16(11-18(23)21(3)4)22-12-14(2)7-10-17(22)20-19/h5-10,12H,11H2,1-4H3	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL DrugBank KEGG PC cid PC sid PDB UniChem Patents Similars	PDB PubMed	26.7	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Università degli Studi di Firenze Curated by ChEMBL					Assay Description Displacement of [3H]-Ro-15-1788 from rat GABA-A receptor alpha1-beta2-gamma2 subunits expressed in HEK293 cells				J Med Chem 45: 5710-20 (2002) BindingDB Entry DOI: 10.7270/Q2GF0SWM
					More data for this Ligand-Target Pair				3D Structure (crystal)
Gamma-aminobutyric acid receptor subunit alpha-3/beta-2/gamma-2 (Rattus norvegicus (Rat)-RAT)	BDBM50078032 (8-Chloro-3-thiophen-3-yl-benzo[e]pyrazolo[5,1-c][1...) Show SMILES [O-][n+]1nc2c(cnn2c2cc(Cl)ccc12)-c1ccsc1 Show InChI InChI=1S/C13H7ClN4OS/c14-9-1-2-11-12(5-9)17-13(16-18(11)19)10(6-15-17)8-3-4-20-7-8/h1-7H	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	PubMed	33	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Università degli Studi di Firenze Curated by ChEMBL					Assay Description Displacement of [3H]-Ro-15-1788 from rat GABA-A receptor alpha3-beta2-gamma2 subunits expressed in HEK293 cells				J Med Chem 45: 5710-20 (2002) BindingDB Entry DOI: 10.7270/Q2GF0SWM
					More data for this Ligand-Target Pair
Gamma-aminobutyric acid receptor subunit alpha-3/beta-2/gamma-2 (Rattus norvegicus (Rat)-RAT)	BDBM26266 (Ambien | CHEMBL911 | Dalparan | N,N-dimethyl-2-[6-...) Show SMILES CN(C)C(=O)Cc1c(nc2ccc(C)cn12)-c1ccc(C)cc1 Show InChI InChI=1S/C19H21N3O/c1-13-5-8-15(9-6-13)19-16(11-18(23)21(3)4)22-12-14(2)7-10-17(22)20-19/h5-10,12H,11H2,1-4H3	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL DrugBank KEGG PC cid PC sid PDB UniChem Patents Similars	PDB PubMed	383	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Università degli Studi di Firenze Curated by ChEMBL					Assay Description Displacement of [3H]-Ro-15-1788 from rat GABA-A receptor alpha3-beta2-gamma2 subunits expressed in HEK293 cells				J Med Chem 45: 5710-20 (2002) BindingDB Entry DOI: 10.7270/Q2GF0SWM
					More data for this Ligand-Target Pair				3D Structure (crystal)