Compile Data Set for Download or QSAR
Found 15 Enz. Inhib. hit(s) with all data for entry = 50017837
TargetIntegrase(Human immunodeficiency virus 1)
Gilead Sciences Inc

Curated by ChEMBL
LigandPNGBDBM50187196(2'-[(4-fluorophenyl)methyl]-4'-hydroxy-9'-methoxy-...)
Show SMILES COc1c2c(C(=O)N(Cc3ccc(F)cc3)C22CC2)c(O)c2ncccc12
Show InChI InChI=1S/C21H17FN2O3/c1-27-19-14-3-2-10-23-17(14)18(25)15-16(19)21(8-9-21)24(20(15)26)11-12-4-6-13(22)7-5-12/h2-7,10,25H,8-9,11H2,1H3
Affinity DataIC50: 7nMAssay Description:Inhibition of HIV1 integrase strand transfer activity in MT4 cell lineMore data for this Ligand-Target Pair
TargetIntegrase(Human immunodeficiency virus 1)
Gilead Sciences Inc

Curated by ChEMBL
LigandPNGBDBM50187194(7-(4-fluorobenzyl)-6,9-dihydroxy-5-methoxy-6,7-dih...)
Show SMILES COc1c2C(O)N(Cc3ccc(F)cc3)C(=O)c2c(O)c2ncccc12
Show InChI InChI=1S/C19H15FN2O4/c1-26-17-12-3-2-8-21-15(12)16(23)13-14(17)19(25)22(18(13)24)9-10-4-6-11(20)7-5-10/h2-8,19,23,25H,9H2,1H3
Affinity DataIC50: 36nMAssay Description:Inhibition of HIV1 integrase strand transfer activity in MT4 cell lineMore data for this Ligand-Target Pair
TargetIntegrase(Human immunodeficiency virus 1)
Gilead Sciences Inc

Curated by ChEMBL
LigandPNGBDBM50187198(7-(4-fluorobenzyl)-9-hydroxy-5-methoxy-6-(3-oxo-3-...)
Show SMILES COc1c2C(SCCC(=O)N3CCNCC3)N(Cc3ccc(F)cc3)C(=O)c2c(O)c2ncccc12
Show InChI InChI=1S/C26H27FN4O4S/c1-35-24-18-3-2-9-29-22(18)23(33)20-21(24)26(36-14-8-19(32)30-12-10-28-11-13-30)31(25(20)34)15-16-4-6-17(27)7-5-16/h2-7,9,26,28,33H,8,10-15H2,1H3
Affinity DataIC50: 59nMAssay Description:Inhibition of HIV1 integrase strand transfer activity in MT4 cell lineMore data for this Ligand-Target Pair
TargetIntegrase(Human immunodeficiency virus 1)
Gilead Sciences Inc

Curated by ChEMBL
LigandPNGBDBM23403(7-[(4-fluorophenyl)methyl]-9-hydroxy-5-methoxy-6H,...)
Show SMILES COc1c2CN(Cc3ccc(F)cc3)C(=O)c2c(O)c2ncccc12
Show InChI InChI=1S/C19H15FN2O3/c1-25-18-13-3-2-8-21-16(13)17(23)15-14(18)10-22(19(15)24)9-11-4-6-12(20)7-5-11/h2-8,23H,9-10H2,1H3
Affinity DataIC50: 60nMAssay Description:Inhibition of HIV1 integrase strand transfer activity in MT4 cell lineMore data for this Ligand-Target Pair
TargetIntegrase(Human immunodeficiency virus 1)
Gilead Sciences Inc

Curated by ChEMBL
LigandPNGBDBM50187191(7-(4-fluorobenzyl)-9-hydroxy-5,6-dimethoxy-6,7-dih...)
Show SMILES COC1N(Cc2ccc(F)cc2)C(=O)c2c1c(OC)c1cccnc1c2O
Show InChI InChI=1S/C20H17FN2O4/c1-26-18-13-4-3-9-22-16(13)17(24)14-15(18)20(27-2)23(19(14)25)10-11-5-7-12(21)8-6-11/h3-9,20,24H,10H2,1-2H3
Affinity DataIC50: 64nMAssay Description:Inhibition of HIV1 integrase strand transfer activity in MT4 cell lineMore data for this Ligand-Target Pair
TargetIntegrase(Human immunodeficiency virus 1)
Gilead Sciences Inc

Curated by ChEMBL
LigandPNGBDBM50187186(7-(4-fluorobenzyl)-5,9-dihydroxy-7H-pyrrolo[3,4-g]...)
Show SMILES Oc1c2C(=O)N(Cc3ccc(F)cc3)C(=O)c2c(O)c2ncccc12
Show InChI InChI=1S/C18H11FN2O4/c19-10-5-3-9(4-6-10)8-21-17(24)12-13(18(21)25)16(23)14-11(15(12)22)2-1-7-20-14/h1-7,22-23H,8H2
Affinity DataIC50: 80nMAssay Description:Inhibition of HIV1 integrase strand transfer activity in MT4 cell lineMore data for this Ligand-Target Pair
TargetIntegrase(Human immunodeficiency virus 1)
Gilead Sciences Inc

Curated by ChEMBL
LigandPNGBDBM50187190(7-(4-fluorobenzyl)-9-hydroxy-5-methoxy-6-methyl-6,...)
Show SMILES COc1c2C(C)N(Cc3ccc(F)cc3)C(=O)c2c(O)c2ncccc12
Show InChI InChI=1S/C20H17FN2O3/c1-11-15-16(18(24)17-14(19(15)26-2)4-3-9-22-17)20(25)23(11)10-12-5-7-13(21)8-6-12/h3-9,11,24H,10H2,1-2H3
Affinity DataIC50: 88nMAssay Description:Inhibition of HIV1 integrase strand transfer activity in MT4 cell lineMore data for this Ligand-Target Pair
TargetIntegrase(Human immunodeficiency virus 1)
Gilead Sciences Inc

Curated by ChEMBL
LigandPNGBDBM50187185(7-(4-fluorobenzyl)-9-hydroxy-5-methoxy-6-methylene...)
Show SMILES COc1c2C(=C)N(Cc3ccc(F)cc3)C(=O)c2c(O)c2ncccc12
Show InChI InChI=1S/C20H15FN2O3/c1-11-15-16(18(24)17-14(19(15)26-2)4-3-9-22-17)20(25)23(11)10-12-5-7-13(21)8-6-12/h3-9,24H,1,10H2,2H3
Affinity DataIC50: 150nMAssay Description:Inhibition of HIV1 integrase strand transfer activity in MT4 cell lineMore data for this Ligand-Target Pair
TargetIntegrase(Human immunodeficiency virus 1)
Gilead Sciences Inc

Curated by ChEMBL
LigandPNGBDBM50187193(7-(4-fluorobenzyl)-9-hydroxy-5-methoxy-6,6-dimethy...)
Show SMILES COc1c2c(C(=O)N(Cc3ccc(F)cc3)C2(C)C)c(O)c2ncccc12
Show InChI InChI=1S/C21H19FN2O3/c1-21(2)16-15(18(25)17-14(19(16)27-3)5-4-10-23-17)20(26)24(21)11-12-6-8-13(22)9-7-12/h4-10,25H,11H2,1-3H3
Affinity DataIC50: 210nMAssay Description:Inhibition of HIV1 integrase strand transfer activity in MT4 cell lineMore data for this Ligand-Target Pair
TargetIntegrase(Human immunodeficiency virus 1)
Gilead Sciences Inc

Curated by ChEMBL
LigandPNGBDBM50187187(7-(4-fluorobenzyl)-9-hydroxy-8-oxo-7,8-dihydro-6H-...)
Show SMILES CN(C)S(=O)(=O)Oc1c2CN(Cc3ccc(F)cc3)C(=O)c2c(O)c2ncccc12
Show InChI InChI=1S/C20H18FN3O5S/c1-23(2)30(27,28)29-19-14-4-3-9-22-17(14)18(25)16-15(19)11-24(20(16)26)10-12-5-7-13(21)8-6-12/h3-9,25H,10-11H2,1-2H3
Affinity DataIC50: 255nMAssay Description:Inhibition of HIV1 integrase strand transfer activity in MT4 cell lineMore data for this Ligand-Target Pair
TargetIntegrase(Human immunodeficiency virus 1)
Gilead Sciences Inc

Curated by ChEMBL
LigandPNGBDBM50187197(3-(7-(4-fluorobenzyl)-9-hydroxy-5-methoxy-8-oxo-7,...)
Show SMILES COc1c2C(SCCC(O)=O)N(Cc3ccc(F)cc3)C(=O)c2c(O)c2ncccc12
Show InChI InChI=1S/C22H19FN2O5S/c1-30-20-14-3-2-9-24-18(14)19(28)16-17(20)22(31-10-8-15(26)27)25(21(16)29)11-12-4-6-13(23)7-5-12/h2-7,9,22,28H,8,10-11H2,1H3,(H,26,27)
Affinity DataIC50: 295nMAssay Description:Inhibition of HIV1 integrase strand transfer activity in MT4 cell lineMore data for this Ligand-Target Pair
TargetIntegrase(Human immunodeficiency virus 1)
Gilead Sciences Inc

Curated by ChEMBL
LigandPNGBDBM50187188(CHEMBL209641 | methyl 3-(7-(4-fluorobenzyl)-9-hydr...)
Show SMILES COC(=O)CCSC1N(Cc2ccc(F)cc2)C(=O)c2c1c(OC)c1cccnc1c2O
Show InChI InChI=1S/C23H21FN2O5S/c1-30-16(27)9-11-32-23-18-17(20(28)19-15(21(18)31-2)4-3-10-25-19)22(29)26(23)12-13-5-7-14(24)8-6-13/h3-8,10,23,28H,9,11-12H2,1-2H3
Affinity DataIC50: 310nMAssay Description:Inhibition of HIV1 integrase strand transfer activity in MT4 cell lineMore data for this Ligand-Target Pair
TargetIntegrase(Human immunodeficiency virus 1)
Gilead Sciences Inc

Curated by ChEMBL
LigandPNGBDBM50187189(2'-[(4-fluorophenyl)methyl]-4'-hydroxy-3'-oxo-2',3...)
Show SMILES CN(C)S(=O)(=O)Oc1c2c(C(=O)N(Cc3ccc(F)cc3)C22CC2)c(O)c2ncccc12
Show InChI InChI=1S/C22H20FN3O5S/c1-25(2)32(29,30)31-20-15-4-3-11-24-18(15)19(27)16-17(20)22(9-10-22)26(21(16)28)12-13-5-7-14(23)8-6-13/h3-8,11,27H,9-10,12H2,1-2H3
Affinity DataIC50: 357nMAssay Description:Inhibition of HIV1 integrase strand transfer activity in MT4 cell lineMore data for this Ligand-Target Pair
TargetIntegrase(Human immunodeficiency virus 1)
Gilead Sciences Inc

Curated by ChEMBL
LigandPNGBDBM50187192(7-(4-fluorobenzyl)-9-hydroxy-6-methylene-8-oxo-7,8...)
Show SMILES CN(C)S(=O)(=O)Oc1c2C(=C)N(Cc3ccc(F)cc3)C(=O)c2c(O)c2ncccc12
Show InChI InChI=1S/C21H18FN3O5S/c1-12-16-17(21(27)25(12)11-13-6-8-14(22)9-7-13)19(26)18-15(5-4-10-23-18)20(16)30-31(28,29)24(2)3/h4-10,26H,1,11H2,2-3H3
Affinity DataIC50: 420nMAssay Description:Inhibition of HIV1 integrase strand transfer activity in MT4 cell lineMore data for this Ligand-Target Pair
TargetIntegrase(Human immunodeficiency virus 1)
Gilead Sciences Inc

Curated by ChEMBL
LigandPNGBDBM50187195(7-(4-fluorobenzyl)-9-hydroxy-6-methyl-8-oxo-7,8-di...)
Show SMILES CC1N(Cc2ccc(F)cc2)C(=O)c2c1c(OS(=O)(=O)N(C)C)c1cccnc1c2O
Show InChI InChI=1S/C21H20FN3O5S/c1-12-16-17(21(27)25(12)11-13-6-8-14(22)9-7-13)19(26)18-15(5-4-10-23-18)20(16)30-31(28,29)24(2)3/h4-10,12,26H,11H2,1-3H3
Affinity DataIC50: 815nMAssay Description:Inhibition of HIV1 integrase strand transfer activity in MT4 cell lineMore data for this Ligand-Target Pair