Compile Data Set for Download or QSAR

PubMed code 17306981

Found 8 hits of Enzyme Inhibition Constant Data   

TargetGamma-aminobutyric acid receptor subunit alpha-1/beta-2/gamma-2(Rattus norvegicus (Rat))
Università degli Studi di Firenze

Curated by ChEMBL
LigandPNGBDBM50205615(3-iodo-8-ethoxypyrazolo[5,1-c][1,2,4]benzotriazine...)
Show SMILES CCOc1ccc2n[n+]([O-])c3c(I)cnn3c2c1
Show InChI InChI=1S/C11H9IN4O2/c1-2-18-7-3-4-9-10(5-7)15-11(16(17)14-9)8(12)6-13-15/h3-6H,2H2,1H3
Affinity DataKi:  2.60nMAssay Description:Displacement of [3H]Ro15-1788 from rat recombinant GABAalpha1beta2gamma2 receptor expressed in HEK293 cellsMore data for this Ligand-Target Pair
TargetGamma-aminobutyric acid receptor subunit alpha-1/beta-2/gamma-2(Rattus norvegicus (Rat))
Università degli Studi di Firenze

Curated by ChEMBL
LigandPNGBDBM50205622(8-ethoxy-3-iodo-benzo[e]pyrazolo[5,1-c][1,2,4]tria...)
Show SMILES CCOc1ccc2[n+]([O-])nc3c(I)cnn3c2c1
Show InChI InChI=1S/C11H9IN4O2/c1-2-18-7-3-4-9-10(5-7)15-11(14-16(9)17)8(12)6-13-15/h3-6H,2H2,1H3
Affinity DataKi:  4.10nMAssay Description:Displacement of [3H]Ro15-1788 from rat recombinant GABAalpha1beta2gamma2 receptor expressed in HEK293 cellsMore data for this Ligand-Target Pair
TargetGamma-aminobutyric acid receptor subunit alpha-1/beta-2/gamma-2(Rattus norvegicus (Rat))
Università degli Studi di Firenze

Curated by ChEMBL
LigandPNGBDBM50000766(CHEMBL12 | DIAZEPAM | US9271961, Diazepam)
Show SMILES CN1c2ccc(Cl)cc2C(=NCC1=O)c1ccccc1
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
Affinity DataKi:  12nMAssay Description:Displacement of [3H]Ro15-1788 from rat recombinant GABAalpha1beta2gamma2 receptor expressed in HEK293 cellsMore data for this Ligand-Target Pair
TargetGamma-aminobutyric acid receptor subunit alpha-3/beta-2/gamma-2(Rattus norvegicus (Rat))
Università degli Studi di Firenze

Curated by ChEMBL
LigandPNGBDBM50205615(3-iodo-8-ethoxypyrazolo[5,1-c][1,2,4]benzotriazine...)
Show SMILES CCOc1ccc2n[n+]([O-])c3c(I)cnn3c2c1
Show InChI InChI=1S/C11H9IN4O2/c1-2-18-7-3-4-9-10(5-7)15-11(16(17)14-9)8(12)6-13-15/h3-6H,2H2,1H3
Affinity DataKi:  12.3nMAssay Description:Displacement of [3H]Ro15-1788 from rat recombinant GABAalpha3beta2gamma2 receptor expressed in HEK293 cellsMore data for this Ligand-Target Pair
TargetGamma-aminobutyric acid receptor subunit alpha-1/beta-2/gamma-2(Rattus norvegicus (Rat))
Università degli Studi di Firenze

Curated by ChEMBL
LigandPNGBDBM50205616(3-iodo-8-ethoxypyrazolo[5,1-c][1,2,4]benzotriazine...)
Show SMILES CCOc1ccc2nnc3c(I)cnn3c2c1
Show InChI InChI=1S/C11H9IN4O/c1-2-17-7-3-4-9-10(5-7)16-11(15-14-9)8(12)6-13-16/h3-6H,2H2,1H3
Affinity DataKi:  13.8nMAssay Description:Displacement of [3H]Ro15-1788 from rat recombinant GABAalpha1beta2gamma2 receptor expressed in HEK293 cellsMore data for this Ligand-Target Pair
TargetGamma-aminobutyric acid receptor subunit alpha-3/beta-2/gamma-2(Rattus norvegicus (Rat))
Università degli Studi di Firenze

Curated by ChEMBL
LigandPNGBDBM50000766(CHEMBL12 | DIAZEPAM | US9271961, Diazepam)
Show SMILES CN1c2ccc(Cl)cc2C(=NCC1=O)c1ccccc1
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
Affinity DataKi:  14nMAssay Description:Displacement of [3H]Ro15-1788 from rat recombinant GABAalpha3beta2gamma2 receptor expressed in HEK293 cellsMore data for this Ligand-Target Pair
TargetGamma-aminobutyric acid receptor subunit alpha-3/beta-2/gamma-2(Rattus norvegicus (Rat))
Università degli Studi di Firenze

Curated by ChEMBL
LigandPNGBDBM50205622(8-ethoxy-3-iodo-benzo[e]pyrazolo[5,1-c][1,2,4]tria...)
Show SMILES CCOc1ccc2[n+]([O-])nc3c(I)cnn3c2c1
Show InChI InChI=1S/C11H9IN4O2/c1-2-18-7-3-4-9-10(5-7)15-11(14-16(9)17)8(12)6-13-15/h3-6H,2H2,1H3
Affinity DataKi:  34nMAssay Description:Displacement of [3H]Ro15-1788 from rat recombinant GABAalpha3beta2gamma2 receptor expressed in HEK293 cellsMore data for this Ligand-Target Pair
TargetGamma-aminobutyric acid receptor subunit alpha-3/beta-2/gamma-2(Rattus norvegicus (Rat))
Università degli Studi di Firenze

Curated by ChEMBL
LigandPNGBDBM50205616(3-iodo-8-ethoxypyrazolo[5,1-c][1,2,4]benzotriazine...)
Show SMILES CCOc1ccc2nnc3c(I)cnn3c2c1
Show InChI InChI=1S/C11H9IN4O/c1-2-17-7-3-4-9-10(5-7)16-11(15-14-9)8(12)6-13-16/h3-6H,2H2,1H3
Affinity DataKi:  133nMAssay Description:Displacement of [3H]Ro15-1788 from rat recombinant GABAalpha3beta2gamma2 receptor expressed in HEK293 cellsMore data for this Ligand-Target Pair
* indicates data uncertainty>20%