Compile Data Set for Download or QSAR
Found 18 Enz. Inhib. hit(s) with all data for assayid = 1 entry = 333
TargetDimer of Gag-Pol polyprotein [489-587](Human immunodeficiency virus type 1)
Japan Energy Corporation

LigandPNGBDBM719((4R)-N-tert-butyl-3-[(2S,3S)-2-hydroxy-3-[(2R)-2-[...)
Show SMILES CSC[C@H](NC(=O)COc1cccc2cnccc12)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CSC(C)(C)[C@H]1C(=O)NC(C)(C)C
Show InChI InChI=1S/C35H45N5O6S2/c1-34(2,3)39-32(44)30-35(4,5)48-21-40(30)33(45)29(42)25(17-22-11-8-7-9-12-22)38-31(43)26(20-47-6)37-28(41)19-46-27-14-10-13-23-18-36-16-15-24(23)27/h7-16,18,25-26,29-30,42H,17,19-21H2,1-6H3,(H,37,41)(H,38,43)(H,39,44)/t25-,26-,29-,30+/m0/s1
Affinity DataKi:  0.0880nM ΔG°:  -59.7kJ/molepH: 6.0 T: 2°CAssay Description:Sensitivity of HIV-1 protease activity to protease inhibitors was determined by a peptide substrate cleavage assay. Substrates and cleavage fragments...More data for this Ligand-Target Pair
TargetDimer of Gag-Pol polyprotein [489-587](Human immunodeficiency virus type 1)
Japan Energy Corporation

LigandPNGBDBM718((4R)-3-[(2S,3S)-3-[(2-ethyl-3-hydroxyphenyl)formam...)
Show SMILES CCc1c(O)cccc1C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CSC(C)(C)[C@H]1C(=O)NCc1ccccc1C
Show InChI InChI=1S/C33H39N3O5S/c1-5-24-25(16-11-17-27(24)37)30(39)35-26(18-22-13-7-6-8-14-22)28(38)32(41)36-20-42-33(3,4)29(36)31(40)34-19-23-15-10-9-12-21(23)2/h6-17,26,28-29,37-38H,5,18-20H2,1-4H3,(H,34,40)(H,35,39)/t26-,28-,29+/m0/s1
Affinity DataKi:  0.160nM ΔG°:  -58.2kJ/molepH: 6.0 T: 2°CAssay Description:Sensitivity of HIV-1 protease activity to protease inhibitors was determined by a peptide substrate cleavage assay. Substrates and cleavage fragments...More data for this Ligand-Target Pair
TargetDimer of Gag-Pol polyprotein [489-587](Human immunodeficiency virus type 1)
Japan Energy Corporation

LigandPNGBDBM717((4R)-N-[(2-chlorophenyl)methyl]-3-[(2S,3S)-2-hydro...)
Show SMILES Cc1c(O)cccc1C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CSC(C)(C)[C@H]1C(=O)NCc1ccccc1Cl
Show InChI InChI=1S/C31H34ClN3O5S/c1-19-22(13-9-15-25(19)36)28(38)34-24(16-20-10-5-4-6-11-20)26(37)30(40)35-18-41-31(2,3)27(35)29(39)33-17-21-12-7-8-14-23(21)32/h4-15,24,26-27,36-37H,16-18H2,1-3H3,(H,33,39)(H,34,38)/t24-,26-,27+/m0/s1
Affinity DataKi:  0.290nM ΔG°:  -56.6kJ/molepH: 6.0 T: 2°CAssay Description:Sensitivity of HIV-1 protease activity to protease inhibitors was determined by a peptide substrate cleavage assay. Substrates and cleavage fragments...More data for this Ligand-Target Pair
TargetDimer of Gag-Pol polyprotein [489-587](Human immunodeficiency virus type 1)
Japan Energy Corporation

LigandPNGBDBM580((4R)-3-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylph...)
Show SMILES Cc1ccccc1CNC(=O)[C@H]1N(CSC1(C)C)C(=O)[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cccc(O)c1C
Show InChI InChI=1S/C32H37N3O5S/c1-20-11-8-9-14-23(20)18-33-30(39)28-32(3,4)41-19-35(28)31(40)27(37)25(17-22-12-6-5-7-13-22)34-29(38)24-15-10-16-26(36)21(24)2/h5-16,25,27-28,36-37H,17-19H2,1-4H3,(H,33,39)(H,34,38)/t25-,27-,28+/m0/s1
Affinity DataKi:  0.330nM ΔG°:  -56.3kJ/molepH: 6.0 T: 2°CAssay Description:Sensitivity of HIV-1 protease activity to protease inhibitors was determined by a peptide substrate cleavage assay. Substrates and cleavage fragments...More data for this Ligand-Target Pair
TargetDimer of Gag-Pol polyprotein [489-587](Human immunodeficiency virus type 1)
Japan Energy Corporation

LigandPNGBDBM579((4R)-N-tert-butyl-3-[(2S,3S)-2-hydroxy-3-[(2R)-2-[...)
Show SMILES CSC[C@H](NC(=O)COc1cccc2cnccc12)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CSC[C@H]1C(=O)NC(C)(C)C
Show InChI InChI=1S/C33H41N5O6S2/c1-33(2,3)37-31(42)26-19-46-20-38(26)32(43)29(40)24(15-21-9-6-5-7-10-21)36-30(41)25(18-45-4)35-28(39)17-44-27-12-8-11-22-16-34-14-13-23(22)27/h5-14,16,24-26,29,40H,15,17-20H2,1-4H3,(H,35,39)(H,36,41)(H,37,42)/t24-,25-,26-,29-/m0/s1
Affinity DataKi:  0.740nM ΔG°:  -54.2kJ/molepH: 6.0 T: 2°CAssay Description:Sensitivity of HIV-1 protease activity to protease inhibitors was determined by a peptide substrate cleavage assay. Substrates and cleavage fragments...More data for this Ligand-Target Pair
TargetDimer of Gag-Pol polyprotein [489-587](Human immunodeficiency virus type 1)
Japan Energy Corporation

LigandPNGBDBM712((4R)-N-tert-butyl-3-[(2S,3S)-3-[2-(2,6-dimethylphe...)
Show SMILES Cc1cccc(C)c1OCC(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CSC(C)(C)[C@H]1C(=O)NC(C)(C)C
Show InChI InChI=1S/C30H41N3O5S/c1-19-12-11-13-20(2)25(19)38-17-23(34)31-22(16-21-14-9-8-10-15-21)24(35)28(37)33-18-39-30(6,7)26(33)27(36)32-29(3,4)5/h8-15,22,24,26,35H,16-18H2,1-7H3,(H,31,34)(H,32,36)/t22-,24-,26+/m0/s1
Affinity DataKi:  1.40nM ΔG°:  -52.6kJ/molepH: 6.0 T: 2°CAssay Description:Sensitivity of HIV-1 protease activity to protease inhibitors was determined by a peptide substrate cleavage assay. Substrates and cleavage fragments...More data for this Ligand-Target Pair
TargetDimer of Gag-Pol polyprotein [489-587](Human immunodeficiency virus type 1)
Japan Energy Corporation

LigandPNGBDBM715((4R)-N-tert-butyl-3-[(2S,3S)-3-[(2-ethyl-3-hydroxy...)
Show SMILES CCc1c(O)cccc1C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CSC(C)(C)[C@H]1C(=O)NC(C)(C)C
Show InChI InChI=1S/C29H39N3O5S/c1-7-19-20(14-11-15-22(19)33)25(35)30-21(16-18-12-9-8-10-13-18)23(34)27(37)32-17-38-29(5,6)24(32)26(36)31-28(2,3)4/h8-15,21,23-24,33-34H,7,16-17H2,1-6H3,(H,30,35)(H,31,36)/t21-,23-,24+/m0/s1
Affinity DataKi:  2.24nM ΔG°:  -51.4kJ/molepH: 6.0 T: 2°CAssay Description:Sensitivity of HIV-1 protease activity to protease inhibitors was determined by a peptide substrate cleavage assay. Substrates and cleavage fragments...More data for this Ligand-Target Pair
TargetDimer of Gag-Pol polyprotein [489-587](Human immunodeficiency virus type 1)
Japan Energy Corporation

LigandPNGBDBM714((4R)-N-tert-butyl-3-[(2S,3S)-2-hydroxy-3-[(3-hydro...)
Show SMILES Cc1c(O)cccc1C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CSC(C)(C)[C@H]1C(=O)NC(C)(C)C
Show InChI InChI=1S/C28H37N3O5S/c1-17-19(13-10-14-21(17)32)24(34)29-20(15-18-11-8-7-9-12-18)22(33)26(36)31-16-37-28(5,6)23(31)25(35)30-27(2,3)4/h7-14,20,22-23,32-33H,15-16H2,1-6H3,(H,29,34)(H,30,35)/t20-,22-,23+/m0/s1
Affinity DataKi:  5.14nM ΔG°:  -49.2kJ/molepH: 6.0 T: 2°CAssay Description:Sensitivity of HIV-1 protease activity to protease inhibitors was determined by a peptide substrate cleavage assay. Substrates and cleavage fragments...More data for this Ligand-Target Pair
TargetDimer of Gag-Pol polyprotein [489-587](Human immunodeficiency virus type 1)
Japan Energy Corporation

LigandPNGBDBM716((4R)-3-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylph...)
Show SMILES Cc1ccccc1CNC(=O)[C@@H]1CSCN1C(=O)[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cccc(O)c1C
Show InChI InChI=1S/C30H33N3O5S/c1-19-9-6-7-12-22(19)16-31-29(37)25-17-39-18-33(25)30(38)27(35)24(15-21-10-4-3-5-11-21)32-28(36)23-13-8-14-26(34)20(23)2/h3-14,24-25,27,34-35H,15-18H2,1-2H3,(H,31,37)(H,32,36)/t24-,25-,27-/m0/s1
Affinity DataKi:  8.91nM ΔG°:  -47.8kJ/molepH: 6.0 T: 2°CAssay Description:Sensitivity of HIV-1 protease activity to protease inhibitors was determined by a peptide substrate cleavage assay. Substrates and cleavage fragments...More data for this Ligand-Target Pair
TargetDimer of Gag-Pol polyprotein [489-587](Human immunodeficiency virus type 1)
Japan Energy Corporation

LigandPNGBDBM708((4R)-N-tert-butyl-3-[(2S,3S)-3-[2-(2,6-dimethylphe...)
Show SMILES Cc1cccc(C)c1OCC(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CSC[C@H]1C(=O)NC(C)(C)C
Show InChI InChI=1S/C28H37N3O5S/c1-18-10-9-11-19(2)25(18)36-15-23(32)29-21(14-20-12-7-6-8-13-20)24(33)27(35)31-17-37-16-22(31)26(34)30-28(3,4)5/h6-13,21-22,24,33H,14-17H2,1-5H3,(H,29,32)(H,30,34)/t21-,22-,24-/m0/s1
Affinity DataKi:  21.7nM ΔG°:  -45.5kJ/molepH: 6.0 T: 2°CAssay Description:Sensitivity of HIV-1 protease activity to protease inhibitors was determined by a peptide substrate cleavage assay. Substrates and cleavage fragments...More data for this Ligand-Target Pair
TargetDimer of Gag-Pol polyprotein [489-587](Human immunodeficiency virus type 1)
Japan Energy Corporation

LigandPNGBDBM713((4R)-N-tert-butyl-3-[(2S,3S)-2-hydroxy-3-[(3-hydro...)
Show SMILES Cc1c(O)cccc1C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CSC[C@H]1C(=O)NC(C)(C)C
Show InChI InChI=1S/C26H33N3O5S/c1-16-18(11-8-12-21(16)30)23(32)27-19(13-17-9-6-5-7-10-17)22(31)25(34)29-15-35-14-20(29)24(33)28-26(2,3)4/h5-12,19-20,22,30-31H,13-15H2,1-4H3,(H,27,32)(H,28,33)/t19-,20-,22-/m0/s1
Affinity DataKi:  24.9nM ΔG°:  -45.1kJ/molepH: 6.0 T: 2°CAssay Description:Sensitivity of HIV-1 protease activity to protease inhibitors was determined by a peptide substrate cleavage assay. Substrates and cleavage fragments...More data for this Ligand-Target Pair
TargetDimer of Gag-Pol polyprotein [489-587](Human immunodeficiency virus type 1)
Japan Energy Corporation

LigandPNGBDBM710((4R)-N-tert-butyl-3-[(2S,3S)-2-hydroxy-3-[2-(2-met...)
Show SMILES CCCc1cccc(C)c1OCC(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CSC[C@H]1C(=O)NC(C)(C)C
Show InChI InChI=1S/C30H41N3O5S/c1-6-11-22-15-10-12-20(2)27(22)38-17-25(34)31-23(16-21-13-8-7-9-14-21)26(35)29(37)33-19-39-18-24(33)28(36)32-30(3,4)5/h7-10,12-15,23-24,26,35H,6,11,16-19H2,1-5H3,(H,31,34)(H,32,36)/t23-,24-,26-/m0/s1
Affinity DatapH: 6.0 T: 2°CAssay Description:Sensitivity of HIV-1 protease activity to protease inhibitors was determined by a peptide substrate cleavage assay. Substrates and cleavage fragments...More data for this Ligand-Target Pair
TargetDimer of Gag-Pol polyprotein [489-587](Human immunodeficiency virus type 1)
Japan Energy Corporation

LigandPNGBDBM706((4R)-N-tert-butyl-3-[(2S,3S)-2-hydroxy-3-[2-(3-met...)
Show SMILES Cc1cccc(OCC(=O)N[C@@H](Cc2ccccc2)[C@H](O)C(=O)N2CSC[C@H]2C(=O)NC(C)(C)C)c1
Show InChI InChI=1S/C27H35N3O5S/c1-18-9-8-12-20(13-18)35-15-23(31)28-21(14-19-10-6-5-7-11-19)24(32)26(34)30-17-36-16-22(30)25(33)29-27(2,3)4/h5-13,21-22,24,32H,14-17H2,1-4H3,(H,28,31)(H,29,33)/t21-,22-,24-/m0/s1
Affinity DatapH: 6.0 T: 2°CAssay Description:Sensitivity of HIV-1 protease activity to protease inhibitors was determined by a peptide substrate cleavage assay. Substrates and cleavage fragments...More data for this Ligand-Target Pair
TargetDimer of Gag-Pol polyprotein [489-587](Human immunodeficiency virus type 1)
Japan Energy Corporation

LigandPNGBDBM705((4R)-N-tert-butyl-3-[(2S,3S)-2-hydroxy-3-[2-(2-met...)
Show SMILES Cc1ccccc1OCC(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CSC[C@H]1C(=O)NC(C)(C)C
Show InChI InChI=1S/C27H35N3O5S/c1-18-10-8-9-13-22(18)35-15-23(31)28-20(14-19-11-6-5-7-12-19)24(32)26(34)30-17-36-16-21(30)25(33)29-27(2,3)4/h5-13,20-21,24,32H,14-17H2,1-4H3,(H,28,31)(H,29,33)/t20-,21-,24-/m0/s1
Affinity DatapH: 6.0 T: 2°CAssay Description:Sensitivity of HIV-1 protease activity to protease inhibitors was determined by a peptide substrate cleavage assay. Substrates and cleavage fragments...More data for this Ligand-Target Pair
TargetDimer of Gag-Pol polyprotein [489-587](Human immunodeficiency virus type 1)
Japan Energy Corporation

LigandPNGBDBM704((4R)-N-tert-butyl-3-[(2S,3S)-2-hydroxy-3-(2-phenox...)
Show SMILES CC(C)(C)NC(=O)[C@@H]1CSCN1C(=O)[C@@H](O)[C@H](Cc1ccccc1)NC(=O)COc1ccccc1
Show InChI InChI=1S/C26H33N3O5S/c1-26(2,3)28-24(32)21-16-35-17-29(21)25(33)23(31)20(14-18-10-6-4-7-11-18)27-22(30)15-34-19-12-8-5-9-13-19/h4-13,20-21,23,31H,14-17H2,1-3H3,(H,27,30)(H,28,32)/t20-,21-,23-/m0/s1
Affinity DatapH: 6.0 T: 2°CAssay Description:Sensitivity of HIV-1 protease activity to protease inhibitors was determined by a peptide substrate cleavage assay. Substrates and cleavage fragments...More data for this Ligand-Target Pair
TargetDimer of Gag-Pol polyprotein [489-587](Human immunodeficiency virus type 1)
Japan Energy Corporation

LigandPNGBDBM709((4R)-N-tert-butyl-3-[(2S,3S)-3-[2-(2-ethyl-6-methy...)
Show SMILES CCc1cccc(C)c1OCC(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CSC[C@H]1C(=O)NC(C)(C)C
Show InChI InChI=1S/C29H39N3O5S/c1-6-21-14-10-11-19(2)26(21)37-16-24(33)30-22(15-20-12-8-7-9-13-20)25(34)28(36)32-18-38-17-23(32)27(35)31-29(3,4)5/h7-14,22-23,25,34H,6,15-18H2,1-5H3,(H,30,33)(H,31,35)/t22-,23-,25-/m0/s1
Affinity DatapH: 6.0 T: 2°CAssay Description:Sensitivity of HIV-1 protease activity to protease inhibitors was determined by a peptide substrate cleavage assay. Substrates and cleavage fragments...More data for this Ligand-Target Pair
TargetDimer of Gag-Pol polyprotein [489-587](Human immunodeficiency virus type 1)
Japan Energy Corporation

LigandPNGBDBM711((4R)-N-tert-butyl-3-[(2S,3S)-3-[2-(2,6-diethylphen...)
Show SMILES CCc1cccc(CC)c1OCC(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CSC[C@H]1C(=O)NC(C)(C)C
Show InChI InChI=1S/C30H41N3O5S/c1-6-21-14-11-15-22(7-2)27(21)38-17-25(34)31-23(16-20-12-9-8-10-13-20)26(35)29(37)33-19-39-18-24(33)28(36)32-30(3,4)5/h8-15,23-24,26,35H,6-7,16-19H2,1-5H3,(H,31,34)(H,32,36)/t23-,24-,26-/m0/s1
Affinity DatapH: 6.0 T: 2°CAssay Description:Sensitivity of HIV-1 protease activity to protease inhibitors was determined by a peptide substrate cleavage assay. Substrates and cleavage fragments...More data for this Ligand-Target Pair
TargetDimer of Gag-Pol polyprotein [489-587](Human immunodeficiency virus type 1)
Japan Energy Corporation

LigandPNGBDBM707((4R)-N-tert-butyl-3-[(2S,3S)-2-hydroxy-3-[2-(4-met...)
Show SMILES Cc1ccc(OCC(=O)N[C@@H](Cc2ccccc2)[C@H](O)C(=O)N2CSC[C@H]2C(=O)NC(C)(C)C)cc1
Show InChI InChI=1S/C27H35N3O5S/c1-18-10-12-20(13-11-18)35-15-23(31)28-21(14-19-8-6-5-7-9-19)24(32)26(34)30-17-36-16-22(30)25(33)29-27(2,3)4/h5-13,21-22,24,32H,14-17H2,1-4H3,(H,28,31)(H,29,33)/t21-,22-,24-/m0/s1
Affinity DatapH: 6.0 T: 2°CAssay Description:Sensitivity of HIV-1 protease activity to protease inhibitors was determined by a peptide substrate cleavage assay. Substrates and cleavage fragments...More data for this Ligand-Target Pair