Compile Data Set for Download or QSAR
Found 1675 Enz. Inhib. hit(s) with Target = 'Dimer of Gag-Pol polyprotein [489-587]'
TargetDimer of Gag-Pol polyprotein [489-587](Human immunodeficiency virus type 1)
GlaxoSmithKline

LigandPNGBDBM4690((3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S...)
Show SMILES CC(C)CN(C[C@@H](O)[C@H](Cc1ccc(OCc2ccccn2)cc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@@H]12)S(=O)(=O)c1ccc2OCOc2c1
Show InChI InChI=1S/C34H41N3O10S/c1-22(2)17-37(48(40,41)26-10-11-30-31(16-26)46-21-45-30)18-29(38)28(36-34(39)47-32-20-44-33-27(32)12-14-42-33)15-23-6-8-25(9-7-23)43-19-24-5-3-4-13-35-24/h3-11,13,16,22,27-29,32-33,38H,12,14-15,17-21H2,1-2H3,(H,36,39)/t27-,28-,29+,32-,33+/m0/s1
Affinity DataKi:  0.00000600nM ΔG°:  -82.5kJ/molepH: 5.5 T: 2°CAssay Description:The method was a competitive displacement assay used to determine binding affinities of other inhibitors relative to that of GW0385. The inhibitor of...More data for this Ligand-Target Pair
TargetDimer of Gag-Pol polyprotein [489-587](Human immunodeficiency virus type 1)
GlaxoSmithKline

LigandPNGBDBM4689((3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S...)
Show SMILES CC(C)CN(C[C@@H](O)[C@H](Cc1ccc(OCCc2cccs2)cc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@@H]12)S(=O)(=O)c1ccc2OCOc2c1
Show InChI InChI=1S/C34H42N2O10S2/c1-22(2)18-36(48(39,40)26-9-10-30-31(17-26)45-21-44-30)19-29(37)28(35-34(38)46-32-20-43-33-27(32)12-14-42-33)16-23-5-7-24(8-6-23)41-13-11-25-4-3-15-47-25/h3-10,15,17,22,27-29,32-33,37H,11-14,16,18-21H2,1-2H3,(H,35,38)/t27-,28-,29+,32-,33+/m0/s1
Affinity DataKi:  0.0000130nM ΔG°:  -80.6kJ/molepH: 5.5 T: 2°CAssay Description:The method was a competitive displacement assay used to determine binding affinities of other inhibitors relative to that of GW0385. The inhibitor of...More data for this Ligand-Target Pair
TargetDimer of Gag-Pol polyprotein [489-587](Human immunodeficiency virus type 1)
GlaxoSmithKline

LigandPNGBDBM4696((3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S...)
Show SMILES COC(=O)NCCCCC(C)(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@@H]12)S(=O)(=O)c1ccc2OCOc2c1
Show InChI InChI=1S/C34H47N3O11S/c1-34(2,14-7-8-15-35-32(39)43-3)21-37(49(41,42)24-11-12-28-29(18-24)47-22-46-28)19-27(38)26(17-23-9-5-4-6-10-23)36-33(40)48-30-20-45-31-25(30)13-16-44-31/h4-6,9-12,18,25-27,30-31,38H,7-8,13-17,19-22H2,1-3H3,(H,35,39)(H,36,40)/t25-,26-,27+,30-,31+/m0/s1
Affinity DataKi:  0.0000140nM ΔG°:  -80.4kJ/molepH: 5.5 T: 2°CAssay Description:The method was a competitive displacement assay used to determine binding affinities of other inhibitors relative to that of GW0385. The inhibitor of...More data for this Ligand-Target Pair
TargetDimer of Gag-Pol polyprotein [489-587](Human immunodeficiency virus type 1)
GlaxoSmithKline

LigandPNGBDBM4685((3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S...)
Show SMILES CC(C)CN(C[C@@H](O)[C@H](Cc1ccc(OCc2csc(C)n2)cc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@@H]12)S(=O)(=O)c1ccc2OCOc2c1
Show InChI InChI=1S/C33H41N3O10S2/c1-20(2)14-36(48(39,40)25-8-9-29-30(13-25)45-19-44-29)15-28(37)27(35-33(38)46-31-17-43-32-26(31)10-11-41-32)12-22-4-6-24(7-5-22)42-16-23-18-47-21(3)34-23/h4-9,13,18,20,26-28,31-32,37H,10-12,14-17,19H2,1-3H3,(H,35,38)/t26-,27-,28+,31-,32+/m0/s1
Affinity DataKi:  0.0000150nM ΔG°:  -80.2kJ/molepH: 5.5 T: 2°CAssay Description:The assay method employed kinetic determinations of values for k1 and k-1, from which value of inhibition constant (Ki ) was determined (k-1/k1). The...More data for this Ligand-Target Pair
TargetDimer of Gag-Pol polyprotein [489-587](Human immunodeficiency virus type 1)
GlaxoSmithKline

LigandPNGBDBM4699((3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S...)
Show SMILES CNC(=O)NCCCC(C)(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@@H]12)S(=O)(=O)c1ccc2OCOc2c1
Show InChI InChI=1S/C33H46N4O10S/c1-33(2,13-7-14-35-31(39)34-3)20-37(48(41,42)23-10-11-27-28(17-23)46-21-45-27)18-26(38)25(16-22-8-5-4-6-9-22)36-32(40)47-29-19-44-30-24(29)12-15-43-30/h4-6,8-11,17,24-26,29-30,38H,7,12-16,18-21H2,1-3H3,(H,36,40)(H2,34,35,39)/t24-,25-,26+,29-,30+/m0/s1
Affinity DataKi:  0.0000480nM ΔG°:  -77.3kJ/molepH: 5.5 T: 2°CAssay Description:The method was a competitive displacement assay used to determine binding affinities of other inhibitors relative to that of GW0385. The inhibitor of...More data for this Ligand-Target Pair
TargetDimer of Gag-Pol polyprotein [489-587](Human immunodeficiency virus type 1)
GlaxoSmithKline

LigandPNGBDBM4698((3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S...)
Show SMILES CC(=O)NCCCC(C)(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@@H]12)S(=O)(=O)c1ccc2OCOc2c1
Show InChI InChI=1S/C33H45N3O10S/c1-22(37)34-14-7-13-33(2,3)20-36(47(40,41)24-10-11-28-29(17-24)45-21-44-28)18-27(38)26(16-23-8-5-4-6-9-23)35-32(39)46-30-19-43-31-25(30)12-15-42-31/h4-6,8-11,17,25-27,30-31,38H,7,12-16,18-21H2,1-3H3,(H,34,37)(H,35,39)/t25-,26-,27+,30-,31+/m0/s1
Affinity DataKi:  0.0000540nM ΔG°:  -77.0kJ/molepH: 5.5 T: 2°CAssay Description:The method was a competitive displacement assay used to determine binding affinities of other inhibitors relative to that of GW0385. The inhibitor of...More data for this Ligand-Target Pair
TargetDimer of Gag-Pol polyprotein [489-587](Human immunodeficiency virus type 1)
GlaxoSmithKline

LigandPNGBDBM4700((3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S...)
Show SMILES CC(C)(CCCNS(C)(=O)=O)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@@H]12)S(=O)(=O)c1ccc2OCOc2c1
Show InChI InChI=1S/C32H45N3O11S2/c1-32(2,13-7-14-33-47(3,38)39)20-35(48(40,41)23-10-11-27-28(17-23)45-21-44-27)18-26(36)25(16-22-8-5-4-6-9-22)34-31(37)46-29-19-43-30-24(29)12-15-42-30/h4-6,8-11,17,24-26,29-30,33,36H,7,12-16,18-21H2,1-3H3,(H,34,37)/t24-,25-,26+,29-,30+/m0/s1
Affinity DataKi:  0.0000580nM ΔG°:  -76.8kJ/molepH: 5.5 T: 2°CAssay Description:The method was a competitive displacement assay used to determine binding affinities of other inhibitors relative to that of GW0385. The inhibitor of...More data for this Ligand-Target Pair
TargetDimer of Gag-Pol polyprotein [489-587](Human immunodeficiency virus type 1)
GlaxoSmithKline

LigandPNGBDBM4691((3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S...)
Show SMILES CC(C)(CCCN)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@@H]12)S(=O)(=O)c1ccc2OCOc2c1
Show InChI InChI=1S/C31H43N3O9S/c1-31(2,12-6-13-32)19-34(44(37,38)22-9-10-26-27(16-22)42-20-41-26)17-25(35)24(15-21-7-4-3-5-8-21)33-30(36)43-28-18-40-29-23(28)11-14-39-29/h3-5,7-10,16,23-25,28-29,35H,6,11-15,17-20,32H2,1-2H3,(H,33,36)/t23-,24-,25+,28-,29+/m0/s1
Affinity DataKi:  0.0000610nM ΔG°:  -76.7kJ/molepH: 5.5 T: 2°CAssay Description:The method was a competitive displacement assay used to determine binding affinities of other inhibitors relative to that of GW0385. The inhibitor of...More data for this Ligand-Target Pair
TargetDimer of Gag-Pol polyprotein [489-587](Human immunodeficiency virus type 1)
GlaxoSmithKline

LigandPNGBDBM4697((3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S...)
Show SMILES COC(=O)NCCCCCC(C)(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@@H]12)S(=O)(=O)c1ccc2OCOc2c1
Show InChI InChI=1S/C35H49N3O11S/c1-35(2,15-8-5-9-16-36-33(40)44-3)22-38(50(42,43)25-12-13-29-30(19-25)48-23-47-29)20-28(39)27(18-24-10-6-4-7-11-24)37-34(41)49-31-21-46-32-26(31)14-17-45-32/h4,6-7,10-13,19,26-28,31-32,39H,5,8-9,14-18,20-23H2,1-3H3,(H,36,40)(H,37,41)/t26-,27-,28+,31-,32+/m0/s1
Affinity DataKi:  0.000120nM ΔG°:  -75.0kJ/molepH: 5.5 T: 2°CAssay Description:The method was a competitive displacement assay used to determine binding affinities of other inhibitors relative to that of GW0385. The inhibitor of...More data for this Ligand-Target Pair
TargetDimer of Gag-Pol polyprotein [489-587](Human immunodeficiency virus type 1)
GlaxoSmithKline

LigandPNGBDBM4695((3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S...)
Show SMILES COC(=O)NCCC(C)(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@@H]12)S(=O)(=O)c1ccc2OCOc2c1
Show InChI InChI=1S/C32H43N3O11S/c1-32(2,12-13-33-30(37)41-3)19-35(47(39,40)22-9-10-26-27(16-22)45-20-44-26)17-25(36)24(15-21-7-5-4-6-8-21)34-31(38)46-28-18-43-29-23(28)11-14-42-29/h4-10,16,23-25,28-29,36H,11-15,17-20H2,1-3H3,(H,33,37)(H,34,38)/t23-,24-,25+,28-,29+/m0/s1
Affinity DataKi:  0.000160nM ΔG°:  -74.3kJ/molepH: 5.5 T: 2°CAssay Description:The method was a competitive displacement assay used to determine binding affinities of other inhibitors relative to that of GW0385. The inhibitor of...More data for this Ligand-Target Pair
TargetDimer of Gag-Pol polyprotein [489-587](Human immunodeficiency virus type 1)
GlaxoSmithKline

LigandPNGBDBM4688((3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S...)
Show SMILES CCOC(=O)NCCCCC(C)(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@@H]12)S(=O)(=O)c1ccc2OCOc2c1
Show InChI InChI=1S/C35H49N3O11S/c1-4-44-33(40)36-16-9-8-15-35(2,3)22-38(50(42,43)25-12-13-29-30(19-25)48-23-47-29)20-28(39)27(18-24-10-6-5-7-11-24)37-34(41)49-31-21-46-32-26(31)14-17-45-32/h5-7,10-13,19,26-28,31-32,39H,4,8-9,14-18,20-23H2,1-3H3,(H,36,40)(H,37,41)/t26-,27-,28+,31-,32+/m0/s1
Affinity DataKi:  0.000165nM ΔG°:  -74.2kJ/molepH: 5.5 T: 2°CAssay Description:The method was a competitive displacement assay used to determine binding affinities of other inhibitors relative to that of GW0385. The inhibitor of...More data for this Ligand-Target Pair
TargetDimer of Gag-Pol polyprotein [489-587](Human immunodeficiency virus type 1)
GlaxoSmithKline

LigandPNGBDBM4693((3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S...)
Show SMILES COC(=O)NCCCC(C)(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@@H]12)S(=O)(=O)c1cccc(N)c1
Show InChI InChI=1S/C32H46N4O9S/c1-32(2,14-8-15-34-30(38)42-3)21-36(46(40,41)24-12-7-11-23(33)18-24)19-27(37)26(17-22-9-5-4-6-10-22)35-31(39)45-28-20-44-29-25(28)13-16-43-29/h4-7,9-12,18,25-29,37H,8,13-17,19-21,33H2,1-3H3,(H,34,38)(H,35,39)/t25-,26-,27+,28-,29+/m0/s1
Affinity DataKi:  0.000210nM ΔG°:  -73.6kJ/molepH: 5.5 T: 2°CAssay Description:The method was a competitive displacement assay used to determine binding affinities of other inhibitors relative to that of GW0385. The inhibitor of...More data for this Ligand-Target Pair
TargetDimer of Gag-Pol polyprotein [489-587](Human immunodeficiency virus type 1)
GlaxoSmithKline

LigandPNGBDBM4687((3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S...)
Show SMILES CNC(=O)OCCCC(C)(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@@H]12)S(=O)(=O)c1ccc2OCOc2c1
Show InChI InChI=1S/C33H45N3O11S/c1-33(2,13-7-14-43-31(38)34-3)20-36(48(40,41)23-10-11-27-28(17-23)46-21-45-27)18-26(37)25(16-22-8-5-4-6-9-22)35-32(39)47-29-19-44-30-24(29)12-15-42-30/h4-6,8-11,17,24-26,29-30,37H,7,12-16,18-21H2,1-3H3,(H,34,38)(H,35,39)/t24-,25-,26+,29-,30+/m0/s1
Affinity DataKi:  0.000240nM ΔG°:  -73.2kJ/molepH: 5.5 T: 2°CAssay Description:The method was a competitive displacement assay used to determine binding affinities of other inhibitors relative to that of GW0385. The inhibitor of...More data for this Ligand-Target Pair
TargetDimer of Gag-Pol polyprotein [489-587](Human immunodeficiency virus type 1)
GlaxoSmithKline

LigandPNGBDBM4692((3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S...)
Show SMILES COC(=O)NCCCC(C)(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@@H]12)S(=O)(=O)c1ccc(N)cc1
Show InChI InChI=1S/C32H46N4O9S/c1-32(2,15-7-16-34-30(38)42-3)21-36(46(40,41)24-12-10-23(33)11-13-24)19-27(37)26(18-22-8-5-4-6-9-22)35-31(39)45-28-20-44-29-25(28)14-17-43-29/h4-6,8-13,25-29,37H,7,14-21,33H2,1-3H3,(H,34,38)(H,35,39)/t25-,26-,27+,28-,29+/m0/s1
Affinity DataKi:  0.000260nM ΔG°:  -73.0kJ/molepH: 5.5 T: 2°CAssay Description:The method was a competitive displacement assay used to determine binding affinities of other inhibitors relative to that of GW0385. The inhibitor of...More data for this Ligand-Target Pair
TargetDimer of Gag-Pol polyprotein [489-587](Human immunodeficiency virus type 1)
GlaxoSmithKline

LigandPNGBDBM4694((3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S...)
Show SMILES COC(=O)NCCCC(C)(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@@H]12)S(=O)(=O)c1ccc2OCOc2c1
Show InChI InChI=1S/C33H45N3O11S/c1-33(2,13-7-14-34-31(38)42-3)20-36(48(40,41)23-10-11-27-28(17-23)46-21-45-27)18-26(37)25(16-22-8-5-4-6-9-22)35-32(39)47-29-19-44-30-24(29)12-15-43-30/h4-6,8-11,17,24-26,29-30,37H,7,12-16,18-21H2,1-3H3,(H,34,38)(H,35,39)/t24-,25-,26+,29-,30+/m0/s1
Affinity DataKi:  0.000520nM ΔG°:  -71.3kJ/molepH: 5.5 T: 2°CAssay Description:The method was a competitive displacement assay used to determine binding affinities of other inhibitors relative to that of GW0385. The inhibitor of...More data for this Ligand-Target Pair
TargetDimer of Gag-Pol polyprotein [489-587](Human immunodeficiency virus type 1)
GlaxoSmithKline

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:  0.00230nM ΔG°:  -69.1kJ/molepH: 6.2 T: 2°CAssay Description:Inhibition constants were determined by a fluorometric assay with the fluorogenic substrate Arg-Glu(EDANS)-Ser-Gln-Asn-Tyr-Pro-Ile-Val-Lys(DABCYL)-Ar...More data for this Ligand-Target Pair
TargetDimer of Gag-Pol polyprotein [489-587](Human immunodeficiency virus type 1)
GlaxoSmithKline

LigandPNGBDBM200((2S)-N-[(2S,3R,5S)-3-hydroxy-5-[(2S)-3-methyl-2-{[...)
Show SMILES CC(C)[C@H](NC(=O)N(C)Cc1ccccn1)C(=O)N[C@H](C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)N(C)Cc1ccccn1)C(C)C)Cc1ccccc1
Show InChI InChI=1S/C44H58N8O5/c1-30(2)39(49-43(56)51(5)28-34-21-13-15-23-45-34)41(54)47-36(25-32-17-9-7-10-18-32)27-38(53)37(26-33-19-11-8-12-20-33)48-42(55)40(31(3)4)50-44(57)52(6)29-35-22-14-16-24-46-35/h7-24,30-31,36-40,53H,25-29H2,1-6H3,(H,47,54)(H,48,55)(H,49,56)(H,50,57)/t36-,37-,38+,39-,40-/m0/s1
Affinity DataKi:  0.00400nM ΔG°:  -66.1kJ/molepH: 4.7 T: 2°CAssay Description:HIV-1 protease activity was measured by a continuous fluorometric assay using the internally quenched fluorogenic substrate DABCYL-GABA-Ser-Gln-Tyr-P...More data for this Ligand-Target Pair
TargetDimer of Gag-Pol polyprotein [489-587](Human immunodeficiency virus type 1)
GlaxoSmithKline

LigandPNGBDBM194((5R,6R)-1,5-dibenzyl-6-hydroxy-2,4-bis[(4-hydroxy-...)
Show SMILES COc1cc(CN2[C@H](Cc3ccccc3)[C@H](O)CN(Cc3ccccc3)N(Cc3ccc(O)c(OC)c3)C2=O)ccc1O
Show InChI InChI=1S/C34H37N3O6/c1-42-32-18-26(13-15-29(32)38)21-36-28(17-24-9-5-3-6-10-24)31(40)23-35(20-25-11-7-4-8-12-25)37(34(36)41)22-27-14-16-30(39)33(19-27)43-2/h3-16,18-19,28,31,38-40H,17,20-23H2,1-2H3/t28-,31-/m1/s1
Affinity DataKi:  0.00500nM ΔG°:  -65.6kJ/molepH: 4.7 T: 2°CAssay Description:HIV-1 protease activity was measured by a continuous fluorometric assay using the internally quenched fluorogenic substrate DABCYL-GABA-Ser-Gln-Tyr-P...More data for this Ligand-Target Pair
TargetDimer of Gag-Pol polyprotein [489-587](Human immunodeficiency virus type 1)
GlaxoSmithKline

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:  0.00550nM ΔG°:  -66.9kJ/molepH: 6.2 T: 2°CAssay Description:Inhibition constants were determined by a fluorometric assay with the fluorogenic substrate Arg-Glu(EDANS)-Ser-Gln-Asn-Tyr-Pro-Ile-Val-Lys(DABCYL)-Ar...More data for this Ligand-Target Pair
TargetDimer of Gag-Pol polyprotein [489-587](Human immunodeficiency virus type 1)
GlaxoSmithKline

LigandPNGBDBM793((2S)-N-[(2S,3S)-4-[(4R)-4-(tert-butylcarbamoyl)-5,...)
Show SMILES CC(C)(C)NC(=O)[C@H]1N(CSC1(C)C)C(=O)[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)COc1cccc2ccccc12
Show InChI InChI=1S/C36H45N5O7S/c1-35(2,3)40-33(46)31-36(4,5)49-21-41(31)34(47)30(44)25(18-22-12-7-6-8-13-22)39-32(45)26(19-28(37)42)38-29(43)20-48-27-17-11-15-23-14-9-10-16-24(23)27/h6-17,25-26,30-31,44H,18-21H2,1-5H3,(H2,37,42)(H,38,43)(H,39,45)(H,40,46)/t25-,26-,30-,31+/m0/s1
Affinity DataKi:  0.00680nM ΔG°:  -66.3kJ/molepH: 6.2 T: 2°CAssay Description:Inhibition constants were determined by a fluorometric assay with the fluorogenic substrate Arg-Glu(EDANS)-Ser-Gln-Asn-Tyr-Pro-Ile-Val-Lys(DABCYL)-Ar...More data for this Ligand-Target Pair
TargetDimer of Gag-Pol polyprotein [489-587](Human immunodeficiency virus type 1)
Upjohn

LigandPNGBDBM554(5-cyano-N-{3-[(1R)-1-[(6R)-4-hydroxy-2-oxo-6-(2-ph...)
Show SMILES CCC[C@@]1(CCc2ccccc2)CC(=O)C([C@H](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/t26-,29?,31-/m1/s1
Affinity DataKi:  0.00700nM ΔG°:  -63.0kJ/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

LigandPNGBDBM558(N-{3-[(1R)-1-[(6R)-4-hydroxy-2-oxo-6-(2-phenylethy...)
Show SMILES CCC[C@@]1(CCc2ccccc2)CC(=O)C([C@H](CC)c2cccc(NS(=O)(=O)c3ccc(cn3)C(F)(F)F)c2)C(=O)O1
Show InChI InChI=1S/C31H33F3N2O5S/c1-3-16-30(17-15-21-9-6-5-7-10-21)19-26(37)28(29(38)41-30)25(4-2)22-11-8-12-24(18-22)36-42(39,40)27-14-13-23(20-35-27)31(32,33)34/h5-14,18,20,25,28,36H,3-4,15-17,19H2,1-2H3/t25-,28?,30-/m1/s1
Affinity DataKi:  0.00800nM ΔG°:  -62.7kJ/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

LigandPNGBDBM1105((4R,5R,6R)-Tetrahydro-1,3-bis[(3-(N-hydroxycarboxi...)
Show SMILES ONC(=N)c1cccc(CN2[C@H](CCc3ccc(F)c(F)c3)[C@@H](O)[C@@H](Cc3ccc(F)c(F)c3)N(Cc3cccc(c3)C(=N)NO)C2=O)c1
Show InChI InChI=1S/C35H34F4N6O4/c36-26-10-7-20(15-28(26)38)9-12-30-32(46)31(17-21-8-11-27(37)29(39)16-21)45(19-23-4-2-6-25(14-23)34(41)43-49)35(47)44(30)18-22-3-1-5-24(13-22)33(40)42-48/h1-8,10-11,13-16,30-32,46,48-49H,9,12,17-19H2,(H2,40,42)(H2,41,43)/t30-,31-,32-/m1/s1
Affinity DataKi:  0.0100nM ΔG°:  -65.3kJ/molepH: 5.5 T: 2°CAssay Description:Inhibition of HIV protease was measured by assay of the cleavage of a fluorescent peptide substrate. The fluorescent product (2-aminobenzoyl-Ala-Thr-...More data for this Ligand-Target Pair
TargetDimer of Gag-Pol polyprotein [489-587](Human immunodeficiency virus type 1)
GlaxoSmithKline

LigandPNGBDBM198((2S)-N-[(2S,3S,4S,5S)-3,4-dihydroxy-5-[(2S)-3-meth...)
Show SMILES CC(C)[C@H](NC(=O)N(C)Cc1ccccn1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)N(C)Cc1ccccn1)C(C)C
Show InChI InChI=1S/C44H58N8O6/c1-29(2)37(49-43(57)51(5)27-33-21-13-15-23-45-33)41(55)47-35(25-31-17-9-7-10-18-31)39(53)40(54)36(26-32-19-11-8-12-20-32)48-42(56)38(30(3)4)50-44(58)52(6)28-34-22-14-16-24-46-34/h7-24,29-30,35-40,53-54H,25-28H2,1-6H3,(H,47,55)(H,48,56)(H,49,57)(H,50,58)/t35-,36-,37-,38-,39-,40-/m0/s1
Affinity DataKi:  0.0110nM ΔG°:  -63.6kJ/molepH: 4.7 T: 2°CAssay Description:HIV-1 protease activity was measured by a continuous fluorometric assay using the internally quenched fluorogenic substrate DABCYL-GABA-Ser-Gln-Tyr-P...More data for this Ligand-Target Pair
TargetDimer of Gag-Pol polyprotein [489-587](Human immunodeficiency virus type 1)
GlaxoSmithKline

LigandPNGBDBM199((2S)-N-[(2S,3R,4S,5S)-3,4-dihydroxy-5-[(2S)-3-meth...)
Show SMILES CC(C)[C@H](NC(=O)N(C)Cc1ccccn1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)N(C)Cc1ccccn1)C(C)C
Show InChI InChI=1S/C44H58N8O6/c1-29(2)37(49-43(57)51(5)27-33-21-13-15-23-45-33)41(55)47-35(25-31-17-9-7-10-18-31)39(53)40(54)36(26-32-19-11-8-12-20-32)48-42(56)38(30(3)4)50-44(58)52(6)28-34-22-14-16-24-46-34/h7-24,29-30,35-40,53-54H,25-28H2,1-6H3,(H,47,55)(H,48,56)(H,49,57)(H,50,58)/t35-,36-,37-,38-,39-,40+/m0/s1
Affinity DataKi:  0.0120nM ΔG°:  -63.4kJ/molepH: 4.7 T: 2°CAssay Description:HIV-1 protease activity was measured by a continuous fluorometric assay using the internally quenched fluorogenic substrate DABCYL-GABA-Ser-Gln-Tyr-P...More data for this Ligand-Target Pair
TargetDimer of Gag-Pol polyprotein [489-587](Human immunodeficiency virus type 1)
GlaxoSmithKline

LigandPNGBDBM7084(N-(1H-1,3-benzodiazol-2-yl)-3-{[(4R,5S,6S,7R)-4,7-...)
Show SMILES Nc1ccc(C[C@@H]2[C@H](O)[C@@H](O)[C@@H](Cc3ccc(N)cc3)N(Cc3cccc(c3)C(=O)Nc3nc4ccccc4[nH]3)C(=O)N2Cc2cccc(c2)C(=O)Nc2nc3ccccc3[nH]2)cc1
Show InChI InChI=1S/C49H46N10O5/c50-35-19-15-29(16-20-35)25-41-43(60)44(61)42(26-30-17-21-36(51)22-18-30)59(28-32-8-6-10-34(24-32)46(63)57-48-54-39-13-3-4-14-40(39)55-48)49(64)58(41)27-31-7-5-9-33(23-31)45(62)56-47-52-37-11-1-2-12-38(37)53-47/h1-24,41-44,60-61H,25-28,50-51H2,(H2,52,53,56,62)(H2,54,55,57,63)/t41-,42-,43+,44+/m1/s1
Affinity DataKi:  0.0160nM ΔG°:  -64.1kJ/molepH: 5.5 T: 2°CAssay Description:Inhibition of HIV protease was measured by assay of the cleavage of a fluorescent peptide substrate. The fluorescent product (2-aminobenzoyl-Ala-Thr-...More data for this Ligand-Target Pair
TargetDimer of Gag-Pol polyprotein [489-587](Human immunodeficiency virus type 1)
Upjohn

LigandPNGBDBM1081((4R,5R,6R)-Tetrahydro-1,3-bis[(3-benzamide oxime)m...)
Show SMILES ONC(=N)c1cccc(CN2[C@H](CCc3ccccc3)[C@@H](O)[C@@H](Cc3ccccc3)N(Cc3cccc(c3)C(=N)NO)C2=O)c1
Show InChI InChI=1S/C35H38N6O4/c36-33(38-44)28-15-7-13-26(19-28)22-40-30(18-17-24-9-3-1-4-10-24)32(42)31(21-25-11-5-2-6-12-25)41(35(40)43)23-27-14-8-16-29(20-27)34(37)39-45/h1-16,19-20,30-32,42,44-45H,17-18,21-23H2,(H2,36,38)(H2,37,39)/t30-,31-,32-/m1/s1
Affinity DataKi:  0.0180nM ΔG°:  -63.8kJ/molepH: 5.5 T: 2°CAssay Description:Inhibition of HIV protease was measured by assay of the cleavage of a fluorescent peptide substrate. The fluorescent product (2-aminobenzoyl-Ala-Thr-...More data for this Ligand-Target Pair
TargetDimer of Gag-Pol polyprotein [489-587](Human immunodeficiency virus type 1)
Upjohn

LigandPNGBDBM557(N-{3-[(1R)-1-[(6S)-4-hydroxy-2-oxo-6-(2-phenylethy...)
Show SMILES CCC[C@]1(CCc2ccccc2)CC(=O)C([C@H](CC)c2cccc(NS(=O)(=O)c3ccc(cn3)C(F)(F)F)c2)C(=O)O1
Show InChI InChI=1S/C31H33F3N2O5S/c1-3-16-30(17-15-21-9-6-5-7-10-21)19-26(37)28(29(38)41-30)25(4-2)22-11-8-12-24(18-22)36-42(39,40)27-14-13-23(20-35-27)31(32,33)34/h5-14,18,20,25,28,36H,3-4,15-17,19H2,1-2H3/t25-,28?,30+/m1/s1
Affinity DataKi:  0.0180nM ΔG°:  -60.7kJ/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

LigandPNGBDBM1150((4R,5R,6R)-Tetrahydro-1-(3-aminophenyl-methyl)-3-[...)
Show SMILES Nc1cccc(CN2[C@H](Cc3ccccc3)[C@H](O)[C@@H](CCc3ccccc3)N(Cc3cccc(c3)C(=N)NO)C2=O)c1
Show InChI InChI=1S/C34H37N5O3/c35-29-16-8-14-27(20-29)23-39-31(21-25-11-5-2-6-12-25)32(40)30(18-17-24-9-3-1-4-10-24)38(34(39)41)22-26-13-7-15-28(19-26)33(36)37-42/h1-16,19-20,30-32,40,42H,17-18,21-23,35H2,(H2,36,37)/t30-,31-,32-/m1/s1
Affinity DataKi:  0.0200nMAssay Description:Inhibition of HIV protease was measured by assay of the cleavage of a fluorescent peptide substrate. The fluorescent product (2-aminobenzoyl-Ala-Thr-...More data for this Ligand-Target Pair
TargetDimer of Gag-Pol polyprotein [489-587](Human immunodeficiency virus type 1)
Upjohn

LigandPNGBDBM1104((4R,5R,6R)-Tetrahydro-1,3-bis[(3-(N-hydroxycarboxi...)
Show SMILES ONC(=N)c1cccc(CN2[C@H](CCc3ccc(F)cc3)[C@@H](O)[C@@H](Cc3ccc(F)cc3)N(Cc3cccc(c3)C(=N)NO)C2=O)c1
Show InChI InChI=1S/C35H36F2N6O4/c36-28-12-7-22(8-13-28)11-16-30-32(44)31(19-23-9-14-29(37)15-10-23)43(21-25-4-2-6-27(18-25)34(39)41-47)35(45)42(30)20-24-3-1-5-26(17-24)33(38)40-46/h1-10,12-15,17-18,30-32,44,46-47H,11,16,19-21H2,(H2,38,40)(H2,39,41)/t30-,31-,32-/m1/s1
Affinity DataKi:  0.0200nM ΔG°:  -63.5kJ/molepH: 5.5 T: 2°CAssay Description:Inhibition of HIV protease was measured by assay of the cleavage of a fluorescent peptide substrate. The fluorescent product (2-aminobenzoyl-Ala-Thr-...More data for this Ligand-Target Pair
TargetDimer of Gag-Pol polyprotein [489-587](Human immunodeficiency virus type 1)
University of Florida College of Medicine

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:  0.0210nM ΔG°:  -63.4kJ/molepH: 4.7 T: 2°CAssay Description:The inhibition constants Ki were determined by monitoring the inhibition of hydrolysis of the chromogenic substrate using a Hewlett-Packard 8452A spe...More data for this Ligand-Target Pair
TargetDimer of Gag-Pol polyprotein [489-587](Human immunodeficiency virus type 1)
GlaxoSmithKline

LigandPNGBDBM155(CHEMBL11266 | N-(1H-1,3-benzodiazol-2-yl)-3-{[(4R,...)
Show SMILES O[C@@H]1[C@@H](O)[C@@H](Cc2ccccc2)N(Cc2cccc(c2)C(=O)Nc2nc3ccccc3[nH]2)C(=O)N(Cc2cccc(c2)C(=O)Nc2nc3ccccc3[nH]2)[C@@H]1Cc1ccccc1
Show InChI InChI=1S/C49H44N8O5/c58-43-41(27-31-13-3-1-4-14-31)56(29-33-17-11-19-35(25-33)45(60)54-47-50-37-21-7-8-22-38(37)51-47)49(62)57(42(44(43)59)28-32-15-5-2-6-16-32)30-34-18-12-20-36(26-34)46(61)55-48-52-39-23-9-10-24-40(39)53-48/h1-26,41-44,58-59H,27-30H2,(H2,50,51,54,60)(H2,52,53,55,61)/t41-,42-,43+,44+/m1/s1
Affinity DataKi:  0.0240nM ΔG°:  -63.1kJ/molepH: 5.5 T: 2°CAssay Description:Inhibition of HIV protease was measured by assay of the cleavage of a fluorescent peptide substrate. The fluorescent product (2-aminobenzoyl-Ala-Thr-...More data for this Ligand-Target Pair
TargetDimer of Gag-Pol polyprotein [489-587](Human immunodeficiency virus type 1)
GlaxoSmithKline

LigandPNGBDBM7088(SD146 Analog 9)
Show SMILES COc1ccc(C[C@@H]2[C@H](O)[C@@H](O)[C@@H](Cc3ccc(OC)cc3)N(Cc3cccc(c3)C(=O)Nc3nc4ccccc4[nH]3)C(=O)N2Cc2cccc(c2)C(=O)Nc2nc3ccccc3[nH]2)cc1
Show InChI InChI=1S/C51H48N8O7/c1-65-37-21-17-31(18-22-37)27-43-45(60)46(61)44(28-32-19-23-38(66-2)24-20-32)59(30-34-10-8-12-36(26-34)48(63)57-50-54-41-15-5-6-16-42(41)55-50)51(64)58(43)29-33-9-7-11-35(25-33)47(62)56-49-52-39-13-3-4-14-40(39)53-49/h3-26,43-46,60-61H,27-30H2,1-2H3,(H2,52,53,56,62)(H2,54,55,57,63)/t43-,44-,45+,46+/m1/s1
Affinity DataKi:  0.0260nM ΔG°:  -62.8kJ/molepH: 5.5 T: 2°CAssay Description:Inhibition of HIV protease was measured by assay of the cleavage of a fluorescent peptide substrate. The fluorescent product (2-aminobenzoyl-Ala-Thr-...More data for this Ligand-Target Pair
TargetDimer of Gag-Pol polyprotein [489-587](Human immunodeficiency virus type 1)
Upjohn

LigandPNGBDBM1113((4R,5R,6R)-Tetrahydro-5-hydroxy-1,3-bis[(3-(thiazo...)
Show SMILES O[C@@H]1[C@@H](CCc2ccccc2)N(Cc2cccc(c2)C(=O)Nc2nccs2)C(=O)N(Cc2cccc(c2)C(=O)Nc2nccs2)[C@@H]1Cc1ccccc1
Show InChI InChI=1S/C41H38N6O4S2/c48-36-34(18-17-28-9-3-1-4-10-28)46(26-30-13-7-15-32(23-30)37(49)44-39-42-19-21-52-39)41(51)47(35(36)25-29-11-5-2-6-12-29)27-31-14-8-16-33(24-31)38(50)45-40-43-20-22-53-40/h1-16,19-24,34-36,48H,17-18,25-27H2,(H,42,44,49)(H,43,45,50)/t34-,35-,36-/m1/s1
Affinity DataKi:  0.0300nM ΔG°:  -62.5kJ/molepH: 5.5 T: 2°CAssay Description:Inhibition of HIV protease was measured by assay of the cleavage of a fluorescent peptide substrate. The fluorescent product (2-aminobenzoyl-Ala-Thr-...More data for this Ligand-Target Pair
TargetDimer of Gag-Pol polyprotein [489-587](Human immunodeficiency virus type 1)
GlaxoSmithKline

LigandPNGBDBM7026((4R,5S,6S,7R)-4,7-bis(2,3-dihydro-1,4-benzodioxin-...)
Show SMILES O[C@@H]1[C@@H](O)[C@@H](Cc2ccc3OCCOc3c2)N(Cc2ccc(O)cc2)C(=O)N(Cc2ccc(O)cc2)[C@@H]1Cc1ccc2OCCOc2c1
Show InChI InChI=1S/C37H38N2O9/c40-27-7-1-23(2-8-27)21-38-29(17-25-5-11-31-33(19-25)47-15-13-45-31)35(42)36(43)30(18-26-6-12-32-34(20-26)48-16-14-46-32)39(37(38)44)22-24-3-9-28(41)10-4-24/h1-12,19-20,29-30,35-36,40-43H,13-18,21-22H2/t29-,30-,35+,36+/m1/s1
Affinity DataKi:  0.0300nM ΔG°:  -62.5kJ/molepH: 5.5 T: 2°CAssay Description:Inhibition of HIV protease was measured by assay of the cleavage of a fluorescent peptide substrate. The fluorescent product (2-aminobenzoyl-Ala-Thr-...More data for this Ligand-Target Pair
TargetDimer of Gag-Pol polyprotein [489-587](Human immunodeficiency virus type 1)
GlaxoSmithKline

LigandPNGBDBM430(3-[(2-tert-butyl-4-hydroxy-5-methylphenyl)sulfanyl...)
Show SMILES CC(C)C1(CCc2ccc(O)cc2)CC(=O)C(Sc2cc(C)c(O)cc2C(C)(C)C)C(=O)O1
Show InChI InChI=1S/C27H34O5S/c1-16(2)27(12-11-18-7-9-19(28)10-8-18)15-22(30)24(25(31)32-27)33-23-13-17(3)21(29)14-20(23)26(4,5)6/h7-10,13-14,16,24,28-29H,11-12,15H2,1-6H3
Affinity DataKi:  0.0300nM ΔG°:  -62.5kJ/molepH: 6.2 T: 2°CAssay Description:For determination of IC50 values, HIV-1 protease was added to assay buffer containing inhibitor and the substrate (H-His-Lys-Ala-Arg-Val-Leu- (p-NO2)...More data for this Ligand-Target Pair
TargetDimer of Gag-Pol polyprotein [489-587](Human immunodeficiency virus type 1)
Upjohn

LigandPNGBDBM1110((4R,5R,6R)-1,3-bis[(3-amino-1H-indazol-5-yl)methyl...)
Show SMILES Nc1n[nH]c2ccc(CN3[C@H](CCc4ccccc4)[C@@H](O)[C@@H](Cc4ccccc4)N(Cc4ccc5[nH]nc(N)c5c4)C3=O)cc12
Show InChI InChI=1S/C35H36N8O2/c36-33-26-17-24(11-14-28(26)38-40-33)20-42-30(16-13-22-7-3-1-4-8-22)32(44)31(19-23-9-5-2-6-10-23)43(35(42)45)21-25-12-15-29-27(18-25)34(37)41-39-29/h1-12,14-15,17-18,30-32,44H,13,16,19-21H2,(H3,36,38,40)(H3,37,39,41)/t30-,31-,32-/m1/s1
Affinity DataKi:  0.0300nM ΔG°:  -62.5kJ/molepH: 5.5 T: 2°CAssay Description:Inhibition of HIV protease was measured by assay of the cleavage of a fluorescent peptide substrate. The fluorescent product (2-aminobenzoyl-Ala-Thr-...More data for this Ligand-Target Pair
TargetDimer of Gag-Pol polyprotein [489-587](Human immunodeficiency virus type 1)
GlaxoSmithKline

LigandPNGBDBM472(5-tert-butyl-4-{[(6S)-4-hydroxy-6-[2-(4-hydroxyphe...)
Show SMILES CC(C)[C@]1(CCc2ccc(O)cc2)CC(=O)C(Sc2cc(C)c(OS(C)(=O)=O)cc2C(C)(C)C)C(=O)O1
Show InChI InChI=1S/C28H36O7S2/c1-17(2)28(13-12-19-8-10-20(29)11-9-19)16-22(30)25(26(31)34-28)36-24-14-18(3)23(35-37(7,32)33)15-21(24)27(4,5)6/h8-11,14-15,17,25,29H,12-13,16H2,1-7H3/t25?,28-/m0/s1
Affinity DataKi:  0.0300nMAssay Description:Sensitivity of HIV-1 protease activity to protease inhibitors was determined by a peptide substrate cleavage assay. Protease products were analyzed o...More data for this Ligand-Target Pair
TargetDimer of Gag-Pol polyprotein [489-587](Human immunodeficiency virus type 1)
GlaxoSmithKline

LigandPNGBDBM430(3-[(2-tert-butyl-4-hydroxy-5-methylphenyl)sulfanyl...)
Show SMILES CC(C)C1(CCc2ccc(O)cc2)CC(=O)C(Sc2cc(C)c(O)cc2C(C)(C)C)C(=O)O1
Show InChI InChI=1S/C27H34O5S/c1-16(2)27(12-11-18-7-9-19(28)10-8-18)15-22(30)24(25(31)32-27)33-23-13-17(3)21(29)14-20(23)26(4,5)6/h7-10,13-14,16,24,28-29H,11-12,15H2,1-6H3
Affinity DataKi:  0.0300nMAssay Description:Sensitivity of HIV-1 protease activity to protease inhibitors was determined by a peptide substrate cleavage assay. Protease products were analyzed o...More data for this Ligand-Target Pair
TargetDimer of Gag-Pol polyprotein [489-587](Human immunodeficiency virus type 1)
GlaxoSmithKline

LigandPNGBDBM729((2S,4R)-N-tert-butyl-1-[(2R,3S)-2-hydroxy-3-[(2S)-...)
Show SMILES CC(C)[C@H](NC(=O)c1ccc2ccccc2n1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1CC[C@H](C[C@H]1C(=O)NC(C)(C)C)OCc1ccncc1
Show InChI InChI=1S/C41H52N6O5/c1-27(2)37(45-38(49)33-16-15-30-13-9-10-14-32(30)43-33)40(51)44-34(23-28-11-7-6-8-12-28)36(48)25-47-22-19-31(52-26-29-17-20-42-21-18-29)24-35(47)39(50)46-41(3,4)5/h6-18,20-21,27,31,34-37,48H,19,22-26H2,1-5H3,(H,44,51)(H,45,49)(H,46,50)/t31-,34+,35+,36-,37+/m1/s1
Affinity DataKi:  0.0310nM ΔG°:  -62.4kJ/mole IC50: 4nMpH: 5.5 T: 2°CAssay Description:Sensitivity of HIV-1 protease activity to protease inhibitors was determined by a peptide substrate cleavage assay. Cleavage products and substrate w...More data for this Ligand-Target Pair
TargetDimer of Gag-Pol polyprotein [489-587](Human immunodeficiency virus type 1)
Upjohn

LigandPNGBDBM560(N-{3-[(1S)-1-[(6R)-4-hydroxy-2-oxo-6-(2-phenylethy...)
Show SMILES CCC[C@@]1(CCc2ccccc2)CC(=O)C([C@@H](CC)c2cccc(NS(=O)(=O)c3ccc(cn3)C(F)(F)F)c2)C(=O)O1
Show InChI InChI=1S/C31H33F3N2O5S/c1-3-16-30(17-15-21-9-6-5-7-10-21)19-26(37)28(29(38)41-30)25(4-2)22-11-8-12-24(18-22)36-42(39,40)27-14-13-23(20-35-27)31(32,33)34/h5-14,18,20,25,28,36H,3-4,15-17,19H2,1-2H3/t25-,28?,30+/m0/s1
Affinity DataKi:  0.0320nM ΔG°:  -59.3kJ/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)
GlaxoSmithKline

LigandPNGBDBM7086(N-(1H-1,3-benzodiazol-2-yl)-3-{[(4R,5S,6S,7R)-3-{[...)
Show SMILES O[C@@H]1[C@@H](O)[C@@H](Cc2ccc(O)cc2)N(Cc2cccc(c2)C(=O)Nc2nc3ccccc3[nH]2)C(=O)N(Cc2cccc(c2)C(=O)Nc2nc3ccccc3[nH]2)[C@@H]1Cc1ccc(O)cc1
Show InChI InChI=1S/C49H44N8O7/c58-35-19-15-29(16-20-35)25-41-43(60)44(61)42(26-30-17-21-36(59)22-18-30)57(28-32-8-6-10-34(24-32)46(63)55-48-52-39-13-3-4-14-40(39)53-48)49(64)56(41)27-31-7-5-9-33(23-31)45(62)54-47-50-37-11-1-2-12-38(37)51-47/h1-24,41-44,58-61H,25-28H2,(H2,50,51,54,62)(H2,52,53,55,63)/t41-,42-,43+,44+/m1/s1
Affinity DataKi:  0.0350nM ΔG°:  -62.1kJ/molepH: 5.5 T: 2°CAssay Description:Inhibition of HIV protease was measured by assay of the cleavage of a fluorescent peptide substrate. The fluorescent product (2-aminobenzoyl-Ala-Thr-...More data for this Ligand-Target Pair
TargetDimer of Gag-Pol polyprotein [489-587](Human immunodeficiency virus type 1)
GlaxoSmithKline

LigandPNGBDBM7085(N-(1H-1,3-benzodiazol-2-yl)-3-{[(4R,5S,6S,7R)-3-{[...)
Show SMILES CN(C)c1ccc(C[C@@H]2[C@H](O)[C@@H](O)[C@@H](Cc3ccc(cc3)N(C)C)N(Cc3cccc(c3)C(=O)Nc3nc4ccccc4[nH]3)C(=O)N2Cc2cccc(c2)C(=O)Nc2nc3ccccc3[nH]2)cc1
Show InChI InChI=1S/C53H54N10O5/c1-60(2)39-23-19-33(20-24-39)29-45-47(64)48(65)46(30-34-21-25-40(26-22-34)61(3)4)63(32-36-12-10-14-38(28-36)50(67)59-52-56-43-17-7-8-18-44(43)57-52)53(68)62(45)31-35-11-9-13-37(27-35)49(66)58-51-54-41-15-5-6-16-42(41)55-51/h5-28,45-48,64-65H,29-32H2,1-4H3,(H2,54,55,58,66)(H2,56,57,59,67)/t45-,46-,47+,48+/m1/s1
Affinity DataKi:  0.0380nM ΔG°:  -61.9kJ/molepH: 5.5 T: 2°CAssay Description:Inhibition of HIV protease was measured by assay of the cleavage of a fluorescent peptide substrate. The fluorescent product (2-aminobenzoyl-Ala-Thr-...More data for this Ligand-Target Pair
TargetDimer of Gag-Pol polyprotein [489-587](Human immunodeficiency virus type 1)
GlaxoSmithKline

LigandPNGBDBM7090(N-(1H-1,3-benzodiazol-2-yl)-3-{[(4R,5S,6S,7R)-3-{[...)
Show SMILES CC(C)C[C@@H]1[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N(Cc2cccc(c2)C(=O)Nc2nc3ccccc3[nH]2)C(=O)N1Cc1cccc(c1)C(=O)Nc1nc2ccccc2[nH]1
Show InChI InChI=1S/C46H46N8O5/c1-28(2)22-38-40(55)41(56)39(25-29-12-4-3-5-13-29)54(27-31-15-11-17-33(24-31)43(58)52-45-49-36-20-8-9-21-37(36)50-45)46(59)53(38)26-30-14-10-16-32(23-30)42(57)51-44-47-34-18-6-7-19-35(34)48-44/h3-21,23-24,28,38-41,55-56H,22,25-27H2,1-2H3,(H2,47,48,51,57)(H2,49,50,52,58)/t38-,39-,40+,41+/m1/s1
Affinity DataKi:  0.0380nM ΔG°:  -61.9kJ/molepH: 5.5 T: 2°CAssay Description:Inhibition of HIV protease was measured by assay of the cleavage of a fluorescent peptide substrate. The fluorescent product (2-aminobenzoyl-Ala-Thr-...More data for this Ligand-Target Pair
TargetDimer of Gag-Pol polyprotein [489-587](Human immunodeficiency virus type 1)
Upjohn

LigandPNGBDBM553(5-cyano-N-{3-[(1R)-1-[(6S)-4-hydroxy-2-oxo-6-(2-ph...)
Show SMILES CCC[C@]1(CCc2ccccc2)CC(=O)C([C@H](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/t26-,29?,31+/m1/s1
Affinity DataKi:  0.0400nM ΔG°:  -58.8kJ/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)
GlaxoSmithKline

LigandPNGBDBM7024((4R,5S,6S,7R)-4,7-bis(2,3-dihydro-1,4-benzodioxin-...)
Show SMILES O[C@@H]1[C@@H](O)[C@@H](Cc2ccc3OCCOc3c2)N(Cc2ccc3ccccc3c2)C(=O)N(Cc2ccc3ccccc3c2)[C@@H]1Cc1ccc2OCCOc2c1
Show InChI InChI=1S/C45H42N2O7/c48-43-37(23-29-11-15-39-41(25-29)53-19-17-51-39)46(27-31-9-13-33-5-1-3-7-35(33)21-31)45(50)47(28-32-10-14-34-6-2-4-8-36(34)22-32)38(44(43)49)24-30-12-16-40-42(26-30)54-20-18-52-40/h1-16,21-22,25-26,37-38,43-44,48-49H,17-20,23-24,27-28H2/t37-,38-,43+,44+/m1/s1
Affinity DataKi:  0.0400nM ΔG°:  -61.7kJ/molepH: 5.5 T: 2°CAssay Description:Inhibition of HIV protease was measured by assay of the cleavage of a fluorescent peptide substrate. The fluorescent product (2-aminobenzoyl-Ala-Thr-...More data for this Ligand-Target Pair
TargetDimer of Gag-Pol polyprotein [489-587](Human immunodeficiency virus type 1)
GlaxoSmithKline

LigandPNGBDBM7020((4R,5S,6S,7R)-1,3-bis[(3-aminophenyl)methyl]-4,7-b...)
Show SMILES Nc1cccc(CN2[C@H](Cc3ccc4OCCOc4c3)[C@H](O)[C@@H](O)[C@@H](Cc3ccc4OCCOc4c3)N(Cc3cccc(N)c3)C2=O)c1
Show InChI InChI=1S/C37H40N4O7/c38-27-5-1-3-25(15-27)21-40-29(17-23-7-9-31-33(19-23)47-13-11-45-31)35(42)36(43)30(18-24-8-10-32-34(20-24)48-14-12-46-32)41(37(40)44)22-26-4-2-6-28(39)16-26/h1-10,15-16,19-20,29-30,35-36,42-43H,11-14,17-18,21-22,38-39H2/t29-,30-,35+,36+/m1/s1
Affinity DataKi:  0.0400nM ΔG°:  -61.7kJ/molepH: 5.5 T: 2°CAssay Description:Inhibition of HIV protease was measured by assay of the cleavage of a fluorescent peptide substrate. The fluorescent product (2-aminobenzoyl-Ala-Thr-...More data for this Ligand-Target Pair
TargetDimer of Gag-Pol polyprotein [489-587](Human immunodeficiency virus type 1)
GlaxoSmithKline

LigandPNGBDBM7019((4R,5S,6S,7R)-4,7-bis(2,3-dihydro-1,4-benzodioxin-...)
Show SMILES CC(=O)c1cccc(CN2[C@H](Cc3ccc4OCCOc4c3)[C@H](O)[C@@H](O)[C@@H](Cc3ccc4OCCOc4c3)N(Cc3cccc(c3)C(C)=O)C2=O)c1
Show InChI InChI=1S/C41H42N2O9/c1-25(44)31-7-3-5-29(17-31)23-42-33(19-27-9-11-35-37(21-27)51-15-13-49-35)39(46)40(47)34(20-28-10-12-36-38(22-28)52-16-14-50-36)43(41(42)48)24-30-6-4-8-32(18-30)26(2)45/h3-12,17-18,21-22,33-34,39-40,46-47H,13-16,19-20,23-24H2,1-2H3/t33-,34-,39+,40+/m1/s1
Affinity DataKi:  0.0400nM ΔG°:  -61.7kJ/molepH: 5.5 T: 2°CAssay Description:Inhibition of HIV protease was measured by assay of the cleavage of a fluorescent peptide substrate. The fluorescent product (2-aminobenzoyl-Ala-Thr-...More data for this Ligand-Target Pair
TargetDimer of Gag-Pol polyprotein [489-587](Human immunodeficiency virus type 1)
GlaxoSmithKline

LigandPNGBDBM7031((4R,5S,6S,7R)-4,7-bis(2H-1,3-benzodioxol-5-ylmethy...)
Show SMILES CC(=O)c1cccc(CN2[C@H](Cc3ccc4OCOc4c3)[C@H](O)[C@@H](O)[C@@H](Cc3ccc4OCOc4c3)N(Cc3cccc(c3)C(C)=O)C2=O)c1
Show InChI InChI=1S/C39H38N2O9/c1-23(42)29-7-3-5-27(13-29)19-40-31(15-25-9-11-33-35(17-25)49-21-47-33)37(44)38(45)32(16-26-10-12-34-36(18-26)50-22-48-34)41(39(40)46)20-28-6-4-8-30(14-28)24(2)43/h3-14,17-18,31-32,37-38,44-45H,15-16,19-22H2,1-2H3/t31-,32-,37+,38+/m1/s1
Affinity DataKi:  0.0430nM ΔG°:  -61.6kJ/molepH: 5.5 T: 2°CAssay Description:Inhibition of HIV protease was measured by assay of the cleavage of a fluorescent peptide substrate. The fluorescent product (2-aminobenzoyl-Ala-Thr-...More data for this Ligand-Target Pair
TargetDimer of Gag-Pol polyprotein [489-587](Human immunodeficiency virus type 1)
GlaxoSmithKline

LigandPNGBDBM7091(N-(1H-1,3-benzodiazol-2-yl)-3-{[(4R,5S,6S,7R)-3-{[...)
Show SMILES CCCCCC[C@@H]1[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N(Cc2cccc(c2)C(=O)Nc2nc3ccccc3[nH]2)C(=O)N1Cc1cccc(c1)C(=O)Nc1nc2ccccc2[nH]1
Show InChI InChI=1S/C48H50N8O5/c1-2-3-4-8-25-40-42(57)43(58)41(28-31-15-6-5-7-16-31)56(30-33-18-14-20-35(27-33)45(60)54-47-51-38-23-11-12-24-39(38)52-47)48(61)55(40)29-32-17-13-19-34(26-32)44(59)53-46-49-36-21-9-10-22-37(36)50-46/h5-7,9-24,26-27,40-43,57-58H,2-4,8,25,28-30H2,1H3,(H2,49,50,53,59)(H2,51,52,54,60)/t40-,41-,42+,43+/m1/s1
Affinity DataKi:  0.0460nM ΔG°:  -61.4kJ/molepH: 5.5 T: 2°CAssay Description:Inhibition of HIV protease was measured by assay of the cleavage of a fluorescent peptide substrate. The fluorescent product (2-aminobenzoyl-Ala-Thr-...More data for this Ligand-Target Pair
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