Compile Data Set for Download or QSAR
Found 21 Enz. Inhib. hit(s) with all data for entry = 359
TargetDimer of Gag-Pol polyprotein [489-587](Human immunodeficiency virus type 1)
Upjohn

LigandPNGBDBM1018(5-cyano-N-(3-{1-[4-hydroxy-2-oxo-6-(2-phenylethyl)...)
Show SMILES CCCC1(CCc2ccccc2)CC(=O)C(C(CC)c2cccc(NS(=O)(=O)c3ccc(cn3)C#N)c2)C(=O)O1
Show InChI InChI=1S/C31H33N3O5S/c1-3-16-31(17-15-22-9-6-5-7-10-22)19-27(35)29(30(36)39-31)26(4-2)24-11-8-12-25(18-24)34-40(37,38)28-14-13-23(20-32)21-33-28/h5-14,18,21,26,29,34H,3-4,15-17,19H2,1-2H3
Affinity DataKi:  0.100nM ΔG°:  -56.5kJ/molepH: 5.0 T: 2°CAssay Description:HIV-1 protease was purified and refolded from E. coli inclusion bodies. The substrate used spans the p17-p24 processing site (R-V-S-Q-N-Y-P-I-V-Q-N-K...More data for this Ligand-Target Pair
TargetDimer of Gag-Pol polyprotein [489-587](Human immunodeficiency virus type 1)
Upjohn

LigandPNGBDBM1023(5-amino-N-(3-{1-[4-hydroxy-2-oxo-6-(2-phenylethyl)...)
Show SMILES CCCC1(CCc2ccccc2)CC(=O)C(C(c2cccc(NS(=O)(=O)c3ccc(N)cn3)c2)C(C)(C)C)C(=O)O1
Show InChI InChI=1S/C32H39N3O5S/c1-5-17-32(18-16-22-10-7-6-8-11-22)20-26(36)28(30(37)40-32)29(31(2,3)4)23-12-9-13-25(19-23)35-41(38,39)27-15-14-24(33)21-34-27/h6-15,19,21,28-29,35H,5,16-18,20,33H2,1-4H3
Affinity DataKi:  0.200nM ΔG°:  -54.8kJ/molepH: 5.0 T: 2°CAssay Description:HIV-1 protease was purified and refolded from E. coli inclusion bodies. The substrate used spans the p17-p24 processing site (R-V-S-Q-N-Y-P-I-V-Q-N-K...More data for this Ligand-Target Pair
TargetDimer of Gag-Pol polyprotein [489-587](Human immunodeficiency virus type 1)
Upjohn

LigandPNGBDBM1013(N-[3-[1-(5,6-Dihydro-4-hydroxy-2-oxo-6,6-dipropyl-...)
Show SMILES CCCC1(CCC)CC(=O)C(C(C2CC2)c2cccc(NS(=O)(=O)c3cn(C)cn3)c2)C(=O)O1
Show InChI InChI=1S/C25H33N3O5S/c1-4-11-25(12-5-2)14-20(29)23(24(30)33-25)22(17-9-10-17)18-7-6-8-19(13-18)27-34(31,32)21-15-28(3)16-26-21/h6-8,13,15-17,22-23,27H,4-5,9-12,14H2,1-3H3
Affinity DataKi:  0.520nM ΔG°:  -52.5kJ/molepH: 5.0 T: 2°CAssay Description:HIV-1 protease was purified and refolded from E. coli inclusion bodies. The substrate used spans the p17-p24 processing site (R-V-S-Q-N-Y-P-I-V-Q-N-K...More data for this Ligand-Target Pair
TargetDimer of Gag-Pol polyprotein [489-587](Human immunodeficiency virus type 1)
Upjohn

LigandPNGBDBM1010(N-(3-{cyclopropyl[4-hydroxy-2-oxo-6-(2-phenylethyl...)
Show SMILES CCCC1(CCc2ccccc2)CC(=O)C(C(C2CC2)c2cccc(NS(=O)(=O)c3cn(C)cn3)c2)C(=O)O1
Show InChI InChI=1S/C30H35N3O5S/c1-3-15-30(16-14-21-8-5-4-6-9-21)18-25(34)28(29(35)38-30)27(22-12-13-22)23-10-7-11-24(17-23)32-39(36,37)26-19-33(2)20-31-26/h4-11,17,19-20,22,27-28,32H,3,12-16,18H2,1-2H3
Affinity DataKi:  0.710nM ΔG°:  -51.7kJ/molepH: 5.0 T: 2°CAssay Description:HIV-1 protease was purified and refolded from E. coli inclusion bodies. The substrate used spans the p17-p24 processing site (R-V-S-Q-N-Y-P-I-V-Q-N-K...More data for this Ligand-Target Pair
TargetDimer of Gag-Pol polyprotein [489-587](Human immunodeficiency virus type 1)
Upjohn

LigandPNGBDBM1014(N-[3-{1-(5,6-Dihydro-4-hydroxy-2-oxo-6,6-dipropyl-...)
Show SMILES CCCC1(CCC)CC(=O)C(C(c2cccc(NS(=O)(=O)c3cn(C)cn3)c2)C(C)(C)C)C(=O)O1
Show InChI InChI=1S/C26H37N3O5S/c1-7-12-26(13-8-2)15-20(30)22(24(31)34-26)23(25(3,4)5)18-10-9-11-19(14-18)28-35(32,33)21-16-29(6)17-27-21/h9-11,14,16-17,22-23,28H,7-8,12-13,15H2,1-6H3
Affinity DataKi:  0.870nM ΔG°:  -51.2kJ/molepH: 5.0 T: 2°CAssay Description:HIV-1 protease was purified and refolded from E. coli inclusion bodies. The substrate used spans the p17-p24 processing site (R-V-S-Q-N-Y-P-I-V-Q-N-K...More data for this Ligand-Target Pair
TargetDimer of Gag-Pol polyprotein [489-587](Human immunodeficiency virus type 1)
Upjohn

LigandPNGBDBM1008(N-(3-{1-[4-hydroxy-2-oxo-6,6-bis(2-phenylethyl)-5,...)
Show SMILES CCC(C1C(=O)CC(CCc2ccccc2)(CCc2ccccc2)OC1=O)c1cccc(NS(=O)(=O)c2cn(C)cn2)c1
Show InChI InChI=1S/C34H37N3O5S/c1-3-29(27-15-10-16-28(21-27)36-43(40,41)31-23-37(2)24-35-31)32-30(38)22-34(42-33(32)39,19-17-25-11-6-4-7-12-25)20-18-26-13-8-5-9-14-26/h4-16,21,23-24,29,32,36H,3,17-20,22H2,1-2H3
Affinity DataKi:  1nM ΔG°:  -50.9kJ/molepH: 5.0 T: 2°CAssay Description:HIV-1 protease was purified and refolded from E. coli inclusion bodies. The substrate used spans the p17-p24 processing site (R-V-S-Q-N-Y-P-I-V-Q-N-K...More data for this Ligand-Target Pair
TargetDimer of Gag-Pol polyprotein [489-587](Human immunodeficiency virus type 1)
Upjohn

LigandPNGBDBM1011(N-(3-{1-[4-hydroxy-2-oxo-6-(2-phenylethyl)-6-propy...)
Show SMILES CCCC1(CCc2ccccc2)CC(=O)C(C(c2cccc(NS(=O)(=O)c3cn(C)cn3)c2)C(C)(C)C)C(=O)O1
Show InChI InChI=1S/C31H39N3O5S/c1-6-16-31(17-15-22-11-8-7-9-12-22)19-25(35)27(29(36)39-31)28(30(2,3)4)23-13-10-14-24(18-23)33-40(37,38)26-20-34(5)21-32-26/h7-14,18,20-21,27-28,33H,6,15-17,19H2,1-5H3
Affinity DataKi:  1.20nM ΔG°:  -50.4kJ/molepH: 5.0 T: 2°CAssay Description:HIV-1 protease was purified and refolded from E. coli inclusion bodies. The substrate used spans the p17-p24 processing site (R-V-S-Q-N-Y-P-I-V-Q-N-K...More data for this Ligand-Target Pair
TargetDimer of Gag-Pol polyprotein [489-587](Human immunodeficiency virus type 1)
Upjohn

LigandPNGBDBM1005(N-(3-[1-(6,6-Di-(2-cyclopropylethyl)-5,6-dihydro-4...)
Show SMILES CCC(C1C(=O)CC(CCC2CC2)(CCC2CC2)OC1=O)c1cccc(NS(=O)(=O)c2cn(C)cn2)c1
Show InChI InChI=1S/C28H37N3O5S/c1-3-23(21-5-4-6-22(15-21)30-37(34,35)25-17-31(2)18-29-25)26-24(32)16-28(36-27(26)33,13-11-19-7-8-19)14-12-20-9-10-20/h4-6,15,17-20,23,26,30H,3,7-14,16H2,1-2H3
Affinity DataKi:  1.70nM ΔG°:  -49.6kJ/molepH: 5.0 T: 2°CAssay Description:HIV-1 protease was purified and refolded from E. coli inclusion bodies. The substrate used spans the p17-p24 processing site (R-V-S-Q-N-Y-P-I-V-Q-N-K...More data for this Ligand-Target Pair
TargetDimer of Gag-Pol polyprotein [489-587](Human immunodeficiency virus type 1)
Upjohn

LigandPNGBDBM1002(N-[3-[1-(5,6-Dihydro-4-hydroxy-2-oxo-6,6-dipropyl-...)
Show SMILES CCCC1(CCC)CC(=O)C(C(CC)c2cccc(NS(=O)(=O)c3cn(C)cn3)c2)C(=O)O1
Show InChI InChI=1S/C24H33N3O5S/c1-5-11-24(12-6-2)14-20(28)22(23(29)32-24)19(7-3)17-9-8-10-18(13-17)26-33(30,31)21-15-27(4)16-25-21/h8-10,13,15-16,19,22,26H,5-7,11-12,14H2,1-4H3
Affinity DataKi:  1.80nM ΔG°:  -49.4kJ/molepH: 5.0 T: 2°CAssay Description:HIV-1 protease was purified and refolded from E. coli inclusion bodies. The substrate used spans the p17-p24 processing site (R-V-S-Q-N-Y-P-I-V-Q-N-K...More data for this Ligand-Target Pair
TargetDimer of Gag-Pol polyprotein [489-587](Human immunodeficiency virus type 1)
Upjohn

LigandPNGBDBM1020(5-cyano-N-(3-{1-[4-hydroxy-2-oxo-6-(2-phenylethyl)...)
Show SMILES CCCC1(CCc2ccccc2)CC(=O)C(C(c2cccc(NS(=O)(=O)c3ccc(cn3)C#N)c2)C(C)(C)C)C(=O)O1
Show InChI InChI=1S/C33H37N3O5S/c1-5-17-33(18-16-23-10-7-6-8-11-23)20-27(37)29(31(38)41-33)30(32(2,3)4)25-12-9-13-26(19-25)36-42(39,40)28-15-14-24(21-34)22-35-28/h6-15,19,22,29-30,36H,5,16-18,20H2,1-4H3
Affinity DataKi:  1.90nM ΔG°:  -49.3kJ/molepH: 5.0 T: 2°CAssay Description:HIV-1 protease was purified and refolded from E. coli inclusion bodies. The substrate used spans the p17-p24 processing site (R-V-S-Q-N-Y-P-I-V-Q-N-K...More data for this Ligand-Target Pair
TargetDimer of Gag-Pol polyprotein [489-587](Human immunodeficiency virus type 1)
Upjohn

LigandPNGBDBM1021(N-(3-[1-(5,6-Dihydro-4-hydroxy-2-oxo-6-phenethyl-6...)
Show SMILES CCCC1(CCc2ccccc2)CC(=O)C(C(c2cccc(NS(=O)(=O)c3ccc(cn3)[N+]([O-])=O)c2)C(C)(C)C)C(=O)O1
Show InChI InChI=1S/C32H37N3O7S/c1-5-17-32(18-16-22-10-7-6-8-11-22)20-26(36)28(30(37)42-32)29(31(2,3)4)23-12-9-13-24(19-23)34-43(40,41)27-15-14-25(21-33-27)35(38)39/h6-15,19,21,28-29,34H,5,16-18,20H2,1-4H3
Affinity DataKi:  2.30nM ΔG°:  -48.8kJ/molepH: 5.0 T: 2°CAssay Description:HIV-1 protease was purified and refolded from E. coli inclusion bodies. The substrate used spans the p17-p24 processing site (R-V-S-Q-N-Y-P-I-V-Q-N-K...More data for this Ligand-Target Pair
TargetDimer of Gag-Pol polyprotein [489-587](Human immunodeficiency virus type 1)
Upjohn

LigandPNGBDBM1003(N-[3-[1-(5,6-Dihydro-4-hydroxy-2-oxo-6,6-dipropyl-...)
Show SMILES CCCCCC1(CCCCC)CC(=O)C(C(CC)c2cccc(NS(=O)(=O)c3cn(C)cn3)c2)C(=O)O1
Show InChI InChI=1S/C28H41N3O5S/c1-5-8-10-15-28(16-11-9-6-2)18-24(32)26(27(33)36-28)23(7-3)21-13-12-14-22(17-21)30-37(34,35)25-19-31(4)20-29-25/h12-14,17,19-20,23,26,30H,5-11,15-16,18H2,1-4H3
Affinity DataKi:  2.60nM ΔG°:  -48.5kJ/molepH: 5.0 T: 2°CAssay Description:HIV-1 protease was purified and refolded from E. coli inclusion bodies. The substrate used spans the p17-p24 processing site (R-V-S-Q-N-Y-P-I-V-Q-N-K...More data for this Ligand-Target Pair
TargetDimer of Gag-Pol polyprotein [489-587](Human immunodeficiency virus type 1)
Upjohn

LigandPNGBDBM1004(N-(3-{1-[4-hydroxy-6,6-bis(2-methylpropyl)-2-oxo-5...)
Show SMILES CCC(C1C(=O)CC(CC(C)C)(CC(C)C)OC1=O)c1cccc(NS(=O)(=O)c2cn(C)cn2)c1
Show InChI InChI=1S/C26H37N3O5S/c1-7-21(24-22(30)14-26(12-17(2)3,13-18(4)5)34-25(24)31)19-9-8-10-20(11-19)28-35(32,33)23-15-29(6)16-27-23/h8-11,15-18,21,24,28H,7,12-14H2,1-6H3
Affinity DataKi:  3nM ΔG°:  -48.2kJ/molepH: 5.0 T: 2°CAssay Description:HIV-1 protease was purified and refolded from E. coli inclusion bodies. The substrate used spans the p17-p24 processing site (R-V-S-Q-N-Y-P-I-V-Q-N-K...More data for this Ligand-Target Pair
TargetDimer of Gag-Pol polyprotein [489-587](Human immunodeficiency virus type 1)
Upjohn

LigandPNGBDBM1007(N-[3-(1-{6-[2-(4-fluorophenyl)ethyl]-4-hydroxy-2-o...)
Show SMILES CCCC1(CCc2ccc(F)cc2)CC(=O)C(C(CC)c2cccc(NS(=O)(=O)c3cn(C)cn3)c2)C(=O)O1
Show InChI InChI=1S/C29H34FN3O5S/c1-4-14-29(15-13-20-9-11-22(30)12-10-20)17-25(34)27(28(35)38-29)24(5-2)21-7-6-8-23(16-21)32-39(36,37)26-18-33(3)19-31-26/h6-12,16,18-19,24,27,32H,4-5,13-15,17H2,1-3H3
Affinity DataKi:  3nM ΔG°:  -48.2kJ/molepH: 5.0 T: 2°CAssay Description:HIV-1 protease was purified and refolded from E. coli inclusion bodies. The substrate used spans the p17-p24 processing site (R-V-S-Q-N-Y-P-I-V-Q-N-K...More data for this Ligand-Target Pair
TargetDimer of Gag-Pol polyprotein [489-587](Human immunodeficiency virus type 1)
Upjohn

LigandPNGBDBM1022(N-(3-[1-(5,6-Dihydro-4-hydroxy-2-oxo-6-phenethyl-6...)
Show SMILES CCCC1(CCc2ccccc2)CC(=O)C(C(c2cccc(NS(=O)(=O)c3ccc(cn3)C(F)(F)F)c2)C(C)(C)C)C(=O)O1
Show InChI InChI=1S/C33H37F3N2O5S/c1-5-17-32(18-16-22-10-7-6-8-11-22)20-26(39)28(30(40)43-32)29(31(2,3)4)23-12-9-13-25(19-23)38-44(41,42)27-15-14-24(21-37-27)33(34,35)36/h6-15,19,21,28-29,38H,5,16-18,20H2,1-4H3
Affinity DataKi:  4.30nM ΔG°:  -47.3kJ/molepH: 5.0 T: 2°CAssay Description:HIV-1 protease was purified and refolded from E. coli inclusion bodies. The substrate used spans the p17-p24 processing site (R-V-S-Q-N-Y-P-I-V-Q-N-K...More data for this Ligand-Target Pair
TargetDimer of Gag-Pol polyprotein [489-587](Human immunodeficiency virus type 1)
Upjohn

LigandPNGBDBM545(4-cyano-N-(3-{1-[4-hydroxy-2-oxo-6-(2-phenylethyl)...)
Show SMILES CCCC1(CCc2ccccc2)CC(=O)C(C(CC)c2cccc(NS(=O)(=O)c3ccc(cc3)C#N)c2)C(=O)O1
Show InChI InChI=1S/C32H34N2O5S/c1-3-18-32(19-17-23-9-6-5-7-10-23)21-29(35)30(31(36)39-32)28(4-2)25-11-8-12-26(20-25)34-40(37,38)27-15-13-24(22-33)14-16-27/h5-16,20,28,30,34H,3-4,17-19,21H2,1-2H3
Affinity DataKi:  8.20nM ΔG°:  -45.7kJ/molepH: 5.0 T: 2°CAssay Description:HIV-1 protease was purified and refolded from E. coli inclusion bodies. The substrate used spans the p17-p24 processing site (R-V-S-Q-N-Y-P-I-V-Q-N-K...More data for this Ligand-Target Pair
TargetDimer of Gag-Pol polyprotein [489-587](Human immunodeficiency virus type 1)
Upjohn

LigandPNGBDBM1019(4-cyano-N-(3-{1-[4-hydroxy-2-oxo-6-(2-phenylethyl)...)
Show SMILES CCCC1(CCc2ccccc2)CC(=O)C(C(c2cccc(NS(=O)(=O)c3ccc(cc3)C#N)c2)C(C)(C)C)C(=O)O1
Show InChI InChI=1S/C34H38N2O5S/c1-5-19-34(20-18-24-10-7-6-8-11-24)22-29(37)30(32(38)41-34)31(33(2,3)4)26-12-9-13-27(21-26)36-42(39,40)28-16-14-25(23-35)15-17-28/h6-17,21,30-31,36H,5,18-20,22H2,1-4H3
Affinity DataKi:  12nM ΔG°:  -44.8kJ/molepH: 5.0 T: 2°CAssay Description:HIV-1 protease was purified and refolded from E. coli inclusion bodies. The substrate used spans the p17-p24 processing site (R-V-S-Q-N-Y-P-I-V-Q-N-K...More data for this Ligand-Target Pair
TargetDimer of Gag-Pol polyprotein [489-587](Human immunodeficiency virus type 1)
Upjohn

LigandPNGBDBM1012(N-(3-[1-(5,6-Dihydro-4-hydroxy-2-oxo-6-phenethyl-6...)
Show SMILES CCCC1(CCc2ccccc2)CC(=O)C(Cc2cccc(NS(=O)(=O)c3cn(C)cn3)c2)C(=O)O1
Show InChI InChI=1S/C27H31N3O5S/c1-3-13-27(14-12-20-8-5-4-6-9-20)17-24(31)23(26(32)35-27)16-21-10-7-11-22(15-21)29-36(33,34)25-18-30(2)19-28-25/h4-11,15,18-19,23,29H,3,12-14,16-17H2,1-2H3
Affinity DataKi:  13nM ΔG°:  -44.6kJ/molepH: 5.0 T: 2°CAssay Description:HIV-1 protease was purified and refolded from E. coli inclusion bodies. The substrate used spans the p17-p24 processing site (R-V-S-Q-N-Y-P-I-V-Q-N-K...More data for this Ligand-Target Pair
TargetDimer of Gag-Pol polyprotein [489-587](Human immunodeficiency virus type 1)
Upjohn

LigandPNGBDBM1006(N-[3-(1-{4'-hydroxy-3',6'-dihydrospiro[adamantane-...)
Show SMILES CCC(C1C(=O)CC2(OC1=O)C1CC3CC(C1)CC2C3)c1cccc(NS(=O)(=O)c2cn(C)cn2)c1
Show InChI InChI=1S/C27H33N3O5S/c1-3-22(18-5-4-6-21(12-18)29-36(33,34)24-14-30(2)15-28-24)25-23(31)13-27(35-26(25)32)19-8-16-7-17(10-19)11-20(27)9-16/h4-6,12,14-17,19-20,22,25,29H,3,7-11,13H2,1-2H3
Affinity DataKi:  23nM ΔG°:  -43.2kJ/molepH: 5.0 T: 2°CAssay Description:HIV-1 protease was purified and refolded from E. coli inclusion bodies. The substrate used spans the p17-p24 processing site (R-V-S-Q-N-Y-P-I-V-Q-N-K...More data for this Ligand-Target Pair
TargetDimer of Gag-Pol polyprotein [489-587](Human immunodeficiency virus type 1)
Upjohn

LigandPNGBDBM1009(N-(3-{1-[4-hydroxy-6,6-bis({[2-(2-methoxyethoxy)et...)
Show SMILES CCC(C1C(=O)CC(COCCOCCOC)(COCCOCCOC)OC1=O)c1cccc(NS(=O)(=O)c2cn(C)cn2)c1
Show InChI InChI=1S/C30H45N3O11S/c1-5-25(23-7-6-8-24(17-23)32-45(36,37)27-19-33(2)22-31-27)28-26(34)18-30(44-29(28)35,20-42-15-13-40-11-9-38-3)21-43-16-14-41-12-10-39-4/h6-8,17,19,22,25,28,32H,5,9-16,18,20-21H2,1-4H3
Affinity DataKi:  28nM ΔG°:  -42.7kJ/molepH: 5.0 T: 2°CAssay Description:HIV-1 protease was purified and refolded from E. coli inclusion bodies. The substrate used spans the p17-p24 processing site (R-V-S-Q-N-Y-P-I-V-Q-N-K...More data for this Ligand-Target Pair
TargetDimer of Gag-Pol polyprotein [489-587](Human immunodeficiency virus type 1)
Upjohn

LigandPNGBDBM1016(N-(3-{1-[4-hydroxy-2-oxo-6-(2-phenylethyl)-6-propy...)
Show SMILES CCCC1(CCc2ccccc2)CC(=O)C(C(CC)c2cccc(NS(=O)(=O)CCC)c2)C(=O)O1
Show InChI InChI=1S/C28H37NO5S/c1-4-16-28(17-15-21-11-8-7-9-12-21)20-25(30)26(27(31)34-28)24(6-3)22-13-10-14-23(19-22)29-35(32,33)18-5-2/h7-14,19,24,26,29H,4-6,15-18,20H2,1-3H3
Affinity DataKi: >1.00E+3nM ΔG°: >-33.9kJ/molepH: 5.0 T: 2°CAssay Description:HIV-1 protease was purified and refolded from E. coli inclusion bodies. The substrate used spans the p17-p24 processing site (R-V-S-Q-N-Y-P-I-V-Q-N-K...More data for this Ligand-Target Pair