Compile Data Set for Download or QSAR
Found 455 Enz. Inhib. hit(s) with Target = 'Dimer of Gag-Pol polyprotein [501-599]'
TargetDimer of Gag-Pol polyprotein [501-599](Human immunodeficiency virus type 1)
DuPont Pharmaceuticals Company

LigandPNGBDBM162(3-{[(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-3-{[3...)
Show SMILES ONC(=N)c1cccc(CN2[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@@H](Cc3ccccc3)N(Cc3cccc(c3)C(=N)NO)C2=O)c1
Show InChI InChI=1S/C35H38N6O5/c36-33(38-45)27-15-7-13-25(17-27)21-40-29(19-23-9-3-1-4-10-23)31(42)32(43)30(20-24-11-5-2-6-12-24)41(35(40)44)22-26-14-8-16-28(18-26)34(37)39-46/h1-18,29-32,42-43,45-46H,19-22H2,(H2,36,38)(H2,37,39)/t29-,30-,31+,32+/m1/s1
Affinity DataKi:  0.0100nM ΔG°:  -65.3kJ/molepH: 5.5 T: 2°CMore data for this Ligand-Target Pair
TargetDimer of Gag-Pol polyprotein [501-599](Human immunodeficiency virus type 1)
DuPont Pharmaceuticals Company

LigandPNGBDBM177((4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1,3-bis({...)
Show SMILES O[C@@H]1[C@@H](O)[C@@H](Cc2ccccc2)N(Cc2cccc(CN=O)c2)C(=O)N(Cc2cccc(CN=O)c2)[C@@H]1Cc1ccccc1
Show InChI InChI=1S/C35H36N4O5/c40-33-31(19-25-9-3-1-4-10-25)38(23-29-15-7-13-27(17-29)21-36-43)35(42)39(24-30-16-8-14-28(18-30)22-37-44)32(34(33)41)20-26-11-5-2-6-12-26/h1-18,31-34,40-41H,19-24H2/t31-,32-,33+,34+/m1/s1
Affinity DataKi:  0.0100nM ΔG°:  -65.3kJ/molepH: 5.5 T: 2°CAssay Description:Ki values were determined with recombinant single-chain dimeric HIV protease and a fluorescent substrate. The use of single-chain dimeric protease a...More data for this Ligand-Target Pair
TargetDimer of Gag-Pol polyprotein [501-599](Human immunodeficiency virus type 1)
DuPont Pharmaceuticals Company

LigandPNGBDBM160(3-{[(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-3-{[3...)
Show SMILES O[C@@H]1[C@@H](O)[C@@H](Cc2ccccc2)N(Cc2cccc(c2)C(=O)Nc2ncc[nH]2)C(=O)N(Cc2cccc(c2)C(=O)Nc2ncc[nH]2)[C@@H]1Cc1ccccc1
Show InChI InChI=1S/C41H40N8O5/c50-35-33(23-27-9-3-1-4-10-27)48(25-29-13-7-15-31(21-29)37(52)46-39-42-17-18-43-39)41(54)49(34(36(35)51)24-28-11-5-2-6-12-28)26-30-14-8-16-32(22-30)38(53)47-40-44-19-20-45-40/h1-22,33-36,50-51H,23-26H2,(H2,42,43,46,52)(H2,44,45,47,53)/t33-,34-,35+,36+/m1/s1
Affinity DataKi:  0.0140nM ΔG°:  -64.4kJ/molepH: 5.5 T: 2°CMore data for this Ligand-Target Pair
TargetDimer of Gag-Pol polyprotein [501-599](Human immunodeficiency virus type 1)
DuPont Pharmaceuticals Company

LigandPNGBDBM178((4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1,3-bis({...)
Show SMILES CC(N=O)c1cccc(CN2[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@@H](Cc3ccccc3)N(Cc3cccc(c3)C(C)N=O)C2=O)c1
Show InChI InChI=1S/C37H40N4O5/c1-25(38-45)31-17-9-15-29(19-31)23-40-33(21-27-11-5-3-6-12-27)35(42)36(43)34(22-28-13-7-4-8-14-28)41(37(40)44)24-30-16-10-18-32(20-30)26(2)39-46/h3-20,25-26,33-36,42-43H,21-24H2,1-2H3/t25?,26?,33-,34-,35+,36+/m1/s1
Affinity DataKi:  0.0180nM ΔG°:  -63.8kJ/molepH: 5.5 T: 2°CAssay Description:Ki values were determined with recombinant single-chain dimeric HIV protease and a fluorescent substrate. The use of single-chain dimeric protease a...More data for this Ligand-Target Pair
TargetDimer of Gag-Pol polyprotein [501-599](Human immunodeficiency virus type 1)
DuPont Pharmaceuticals Company

LigandPNGBDBM161((4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1,3-bis(1...)
Show SMILES O[C@@H]1[C@@H](O)[C@@H](Cc2ccccc2)N(Cc2ccc3[nH]ncc3c2)C(=O)N(Cc2ccc3[nH]ncc3c2)[C@@H]1Cc1ccccc1
Show InChI InChI=1S/C35H34N6O3/c42-33-31(17-23-7-3-1-4-8-23)40(21-25-11-13-29-27(15-25)19-36-38-29)35(44)41(22-26-12-14-30-28(16-26)20-37-39-30)32(34(33)43)18-24-9-5-2-6-10-24/h1-16,19-20,31-34,42-43H,17-18,21-22H2,(H,36,38)(H,37,39)/t31-,32-,33+,34+/m1/s1
Affinity DataKi:  0.0180nM ΔG°:  -63.8kJ/molepH: 5.5 T: 2°CMore data for this Ligand-Target Pair
TargetDimer of Gag-Pol polyprotein [501-599](Human immunodeficiency virus type 1)
DuPont Pharmaceuticals Company

LigandPNGBDBM10173(lysine sulfonamide analogue 34 | pyridin-4-ylmethy...)
Show SMILES CC(C)CN(C(CO)CCCCNC(=O)[C@@H](NC(=O)OCc1ccncc1)C(c1ccccc1)c1ccccc1)S(=O)(=O)c1ccc(N)cc1
Show InChI InChI=1S/C38H47N5O6S/c1-28(2)25-43(50(47,48)34-18-16-32(39)17-19-34)33(26-44)15-9-10-22-41-37(45)36(42-38(46)49-27-29-20-23-40-24-21-29)35(30-11-5-3-6-12-30)31-13-7-4-8-14-31/h3-8,11-14,16-21,23-24,28,33,35-36,44H,9-10,15,22,25-27,39H2,1-2H3,(H,41,45)(H,42,46)/t33?,36-/m0/s1
Affinity DataKi:  0.0200nM IC50: 0.390nMAssay Description:HIV-1 protease activity was measured by a continuous fluorometric assay. The proteolytic activity can be monitored by the increase in fluorescence in...More data for this Ligand-Target Pair
TargetDimer of Gag-Pol polyprotein [501-599](Human immunodeficiency virus type 1)
DuPont Pharmaceuticals Company

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:  0.0200nM ΔG°:  -63.5kJ/molepH: 5.5 T: 2°CAssay Description:Ki values were determined with recombinant single-chain dimeric HIV protease and a fluorescent substrate. The use of single-chain dimeric protease a...More data for this Ligand-Target Pair
TargetDimer of Gag-Pol polyprotein [501-599](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 constant, Ki was determined by monitoring the competitive inhibition of the hydrolysis of the chromogenic substrate.More data for this Ligand-Target Pair
TargetDimer of Gag-Pol polyprotein [501-599](Human immunodeficiency virus type 1)
DuPont Pharmaceuticals Company

LigandPNGBDBM164((4R,5R,6R)-4-benzyl-5-hydroxy-1,3-bis(1H-indazol-5...)
Show SMILES O[C@@H]1[C@@H](CCc2ccccc2)N(Cc2ccc3[nH]ncc3c2)C(=O)N(Cc2ccc3[nH]ncc3c2)[C@@H]1Cc1ccccc1
Show InChI InChI=1S/C35H34N6O2/c42-34-32(16-13-24-7-3-1-4-8-24)40(22-26-11-14-30-28(17-26)20-36-38-30)35(43)41(33(34)19-25-9-5-2-6-10-25)23-27-12-15-31-29(18-27)21-37-39-31/h1-12,14-15,17-18,20-21,32-34,42H,13,16,19,22-23H2,(H,36,38)(H,37,39)/t32-,33-,34-/m1/s1
Affinity DataKi:  0.0230nM ΔG°:  -63.2kJ/molepH: 5.5 T: 2°CMore data for this Ligand-Target Pair
TargetDimer of Gag-Pol polyprotein [501-599](Human immunodeficiency virus type 1)
DuPont Pharmaceuticals Company

LigandPNGBDBM182((4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1,3-bis({...)
Show SMILES O[C@@H]1[C@@H](O)[C@@H](Cc2ccccc2)N(Cc2cccc(c2)-c2cc[nH]n2)C(=O)N(Cc2cccc(c2)-c2cc[nH]n2)[C@@H]1Cc1ccccc1
Show InChI InChI=1S/C39H38N6O3/c46-37-35(23-27-9-3-1-4-10-27)44(25-29-13-7-15-31(21-29)33-17-19-40-42-33)39(48)45(36(38(37)47)24-28-11-5-2-6-12-28)26-30-14-8-16-32(22-30)34-18-20-41-43-34/h1-22,35-38,46-47H,23-26H2,(H,40,42)(H,41,43)/t35-,36-,37+,38+/m1/s1
Affinity DataKi:  0.0270nM ΔG°:  -62.8kJ/molepH: 5.5 T: 2°CAssay Description:Ki values were determined with recombinant single-chain dimeric HIV protease and a fluorescent substrate. The use of single-chain dimeric protease a...More data for this Ligand-Target Pair
TargetDimer of Gag-Pol polyprotein [501-599](Human immunodeficiency virus type 1)
DuPont Pharmaceuticals Company

LigandPNGBDBM154(3-{[(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-2-oxo...)
Show SMILES O[C@@H]1[C@@H](O)[C@@H](Cc2ccccc2)N(Cc2cccc(c2)C(=O)Nc2nccs2)C(=O)N(Cc2cccc(c2)C(=O)Nc2nccs2)[C@@H]1Cc1ccccc1
Show InChI InChI=1S/C41H38N6O5S2/c48-35-33(23-27-9-3-1-4-10-27)46(25-29-13-7-15-31(21-29)37(50)44-39-42-17-19-53-39)41(52)47(34(36(35)49)24-28-11-5-2-6-12-28)26-30-14-8-16-32(22-30)38(51)45-40-43-18-20-54-40/h1-22,33-36,48-49H,23-26H2,(H,42,44,50)(H,43,45,51)/t33-,34-,35+,36+/m1/s1
Affinity DataKi:  0.0300nM ΔG°:  -62.5kJ/molepH: 5.5 T: 2°CAssay Description:Ki values were determined with recombinant single-chain dimeric HIV protease and a fluorescent substrate. The use of single-chain dimeric protease a...More data for this Ligand-Target Pair
TargetDimer of Gag-Pol polyprotein [501-599](Human immunodeficiency virus type 1)
DuPont Pharmaceuticals Company

LigandPNGBDBM180((4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1,3-bis({...)
Show SMILES CCCC(N=O)c1cccc(CN2[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@@H](Cc3ccccc3)N(Cc3cccc(c3)C(CCC)N=O)C2=O)c1
Show InChI InChI=1S/C41H48N4O5/c1-3-13-35(42-49)33-21-11-19-31(23-33)27-44-37(25-29-15-7-5-8-16-29)39(46)40(47)38(26-30-17-9-6-10-18-30)45(41(44)48)28-32-20-12-22-34(24-32)36(43-50)14-4-2/h5-12,15-24,35-40,46-47H,3-4,13-14,25-28H2,1-2H3/t35?,36?,37-,38-,39+,40+/m1/s1
Affinity DataKi:  0.0310nM ΔG°:  -62.4kJ/molepH: 5.5 T: 2°CAssay Description:Ki values were determined with recombinant single-chain dimeric HIV protease and a fluorescent substrate. The use of single-chain dimeric protease a...More data for this Ligand-Target Pair
TargetDimer of Gag-Pol polyprotein [501-599](Human immunodeficiency virus type 1)
DuPont Pharmaceuticals Company

LigandPNGBDBM179((4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1,3-bis({...)
Show SMILES CCC(N=O)c1cccc(CN2[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@@H](Cc3ccccc3)N(Cc3cccc(c3)C(CC)N=O)C2=O)c1
Show InChI InChI=1S/C39H44N4O5/c1-3-33(40-47)31-19-11-17-29(21-31)25-42-35(23-27-13-7-5-8-14-27)37(44)38(45)36(24-28-15-9-6-10-16-28)43(39(42)46)26-30-18-12-20-32(22-30)34(4-2)41-48/h5-22,33-38,44-45H,3-4,23-26H2,1-2H3/t33?,34?,35-,36-,37+,38+/m1/s1
Affinity DataKi:  0.0310nM ΔG°:  -62.4kJ/molepH: 5.5 T: 2°CAssay Description:Ki values were determined with recombinant single-chain dimeric HIV protease and a fluorescent substrate. The use of single-chain dimeric protease a...More data for this Ligand-Target Pair
TargetDimer of Gag-Pol polyprotein [501-599](Human immunodeficiency virus type 1)
DuPont Pharmaceuticals Company

LigandPNGBDBM175((4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1,3-bis({...)
Show SMILES O[C@@H]1[C@@H](O)[C@@H](Cc2ccccc2)N(Cc2cccc(c2)C(=O)C(F)(F)F)C(=O)N(Cc2cccc(c2)C(=O)C(F)(F)F)[C@@H]1Cc1ccccc1
Show InChI InChI=1S/C37H32F6N2O5/c38-36(39,40)33(48)27-15-7-13-25(17-27)21-44-29(19-23-9-3-1-4-10-23)31(46)32(47)30(20-24-11-5-2-6-12-24)45(35(44)50)22-26-14-8-16-28(18-26)34(49)37(41,42)43/h1-18,29-32,46-47H,19-22H2/t29-,30-,31+,32+/m1/s1
Affinity DataKi:  0.0370nM ΔG°:  -61.9kJ/molepH: 5.5 T: 2°CAssay Description:Ki values were determined with recombinant single-chain dimeric HIV protease and a fluorescent substrate. The use of single-chain dimeric protease a...More data for this Ligand-Target Pair
TargetDimer of Gag-Pol polyprotein [501-599](Human immunodeficiency virus type 1)
DuPont Pharmaceuticals Company

LigandPNGBDBM156(3-{[(4R,5S,6S,7R)-4,7-dibenzyl-3-[(3-carbamoylphen...)
Show SMILES NC(=O)c1cccc(CN2[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@@H](Cc3ccccc3)N(Cc3cccc(c3)C(N)=O)C2=O)c1
Show InChI InChI=1S/C35H36N4O5/c36-33(42)27-15-7-13-25(17-27)21-38-29(19-23-9-3-1-4-10-23)31(40)32(41)30(20-24-11-5-2-6-12-24)39(35(38)44)22-26-14-8-16-28(18-26)34(37)43/h1-18,29-32,40-41H,19-22H2,(H2,36,42)(H2,37,43)/t29-,30-,31+,32+/m1/s1
Affinity DataKi:  0.0390nM ΔG°:  -61.8kJ/molepH: 5.5 T: 2°CMore data for this Ligand-Target Pair
TargetDimer of Gag-Pol polyprotein [501-599](Human immunodeficiency virus type 1)
DuPont Pharmaceuticals Company

LigandPNGBDBM159(3-{[(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-2-oxo...)
Show SMILES O[C@@H]1[C@@H](O)[C@@H](Cc2ccccc2)N(Cc2cccc(c2)C(=O)Nc2ccccn2)C(=O)N(Cc2cccc(c2)C(=O)Nc2ccccn2)[C@@H]1Cc1ccccc1
Show InChI InChI=1S/C45H42N6O5/c52-41-37(27-31-13-3-1-4-14-31)50(29-33-17-11-19-35(25-33)43(54)48-39-21-7-9-23-46-39)45(56)51(38(42(41)53)28-32-15-5-2-6-16-32)30-34-18-12-20-36(26-34)44(55)49-40-22-8-10-24-47-40/h1-26,37-38,41-42,52-53H,27-30H2,(H,46,48,54)(H,47,49,55)/t37-,38-,41+,42+/m1/s1
Affinity DataKi:  0.0430nM ΔG°:  -61.6kJ/molepH: 5.5 T: 2°CMore data for this Ligand-Target Pair
TargetDimer of Gag-Pol polyprotein [501-599](Human immunodeficiency virus type 1)
DuPont Pharmaceuticals Company

LigandPNGBDBM168((4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-3-[(3-hyd...)
Show SMILES O[C@@H]1[C@@H](O)[C@@H](Cc2ccccc2)N(Cc2ccc3[nH]ncc3c2)C(=O)N(Cc2cccc(O)c2)[C@@H]1Cc1ccccc1
Show InChI InChI=1S/C34H34N4O4/c39-28-13-7-12-25(17-28)21-37-30(18-23-8-3-1-4-9-23)32(40)33(41)31(19-24-10-5-2-6-11-24)38(34(37)42)22-26-14-15-29-27(16-26)20-35-36-29/h1-17,20,30-33,39-41H,18-19,21-22H2,(H,35,36)/t30-,31-,32+,33+/m1/s1
Affinity DataKi:  0.0450nM ΔG°:  -61.4kJ/molepH: 5.5 T: 2°CAssay Description:Ki values were determined with recombinant single-chain dimeric HIV protease and a fluorescent substrate. The use of single-chain dimeric protease a...More data for this Ligand-Target Pair
TargetDimer of Gag-Pol polyprotein [501-599](Human immunodeficiency virus type 1)
DuPont Pharmaceuticals Company

LigandPNGBDBM167(3-{[(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-3-(1H...)
Show SMILES O[C@@H]1[C@@H](O)[C@@H](Cc2ccccc2)N(Cc2ccc3[nH]ncc3c2)C(=O)N(Cc2cccc(c2)C(O)=O)[C@@H]1Cc1ccccc1
Show InChI InChI=1S/C35H34N4O5/c40-32-30(18-23-8-3-1-4-9-23)38(21-25-12-7-13-27(16-25)34(42)43)35(44)39(22-26-14-15-29-28(17-26)20-36-37-29)31(33(32)41)19-24-10-5-2-6-11-24/h1-17,20,30-33,40-41H,18-19,21-22H2,(H,36,37)(H,42,43)/t30-,31-,32+,33+/m1/s1
Affinity DataKi:  0.0490nM ΔG°:  -61.2kJ/molepH: 5.5 T: 2°CAssay Description:Ki values were determined with recombinant single-chain dimeric HIV protease and a fluorescent substrate. The use of single-chain dimeric protease a...More data for this Ligand-Target Pair
TargetDimer of Gag-Pol polyprotein [501-599](Human immunodeficiency virus type 1)
DuPont Pharmaceuticals Company

LigandPNGBDBM169((4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-3-{[3-(2-...)
Show SMILES OCCc1cccc(CN2[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@@H](Cc3ccccc3)N(Cc3ccc4[nH]ncc4c3)C2=O)c1
Show InChI InChI=1S/C36H38N4O4/c41-17-16-27-12-7-13-28(18-27)23-39-32(20-25-8-3-1-4-9-25)34(42)35(43)33(21-26-10-5-2-6-11-26)40(36(39)44)24-29-14-15-31-30(19-29)22-37-38-31/h1-15,18-19,22,32-35,41-43H,16-17,20-21,23-24H2,(H,37,38)/t32-,33-,34+,35+/m1/s1
Affinity DataKi:  0.0500nM ΔG°:  -61.2kJ/molepH: 5.5 T: 2°CAssay Description:Ki values were determined with recombinant single-chain dimeric HIV protease and a fluorescent substrate. The use of single-chain dimeric protease a...More data for this Ligand-Target Pair
TargetDimer of Gag-Pol polyprotein [501-599](Human immunodeficiency virus type 1)
Johnson & Johnson Pharmaceutical

LigandPNGBDBM578((2S)-N-[(2S,4S,5S)-5-[2-(2,6-dimethylphenoxy)aceta...)
Show SMILES CC(C)[C@H](N1CCCNC1=O)C(=O)N[C@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)COc1c(C)cccc1C)Cc1ccccc1
Show InChI InChI=1S/C37H48N4O5/c1-25(2)34(41-20-12-19-38-37(41)45)36(44)39-30(21-28-15-7-5-8-16-28)23-32(42)31(22-29-17-9-6-10-18-29)40-33(43)24-46-35-26(3)13-11-14-27(35)4/h5-11,13-18,25,30-32,34,42H,12,19-24H2,1-4H3,(H,38,45)(H,39,44)(H,40,43)/t30-,31-,32-,34-/m0/s1
Affinity DataKi:  0.0500nM ΔG°:  -61.2kJ/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 [501-599](Human immunodeficiency virus type 1)
DuPont Pharmaceuticals Company

LigandPNGBDBM187((4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1,3-bis({...)
Show SMILES O[C@@H]1[C@@H](O)[C@@H](Cc2ccccc2)N(Cc2cccc(c2)-c2nnc[nH]2)C(=O)N(Cc2cccc(c2)-c2nnc[nH]2)[C@@H]1Cc1ccccc1
Show InChI InChI=1S/C37H36N8O3/c46-33-31(19-25-9-3-1-4-10-25)44(21-27-13-7-15-29(17-27)35-38-23-40-42-35)37(48)45(32(34(33)47)20-26-11-5-2-6-12-26)22-28-14-8-16-30(18-28)36-39-24-41-43-36/h1-18,23-24,31-34,46-47H,19-22H2,(H,38,40,42)(H,39,41,43)/t31-,32-,33+,34+/m1/s1
Affinity DataKi:  0.0520nM ΔG°:  -61.1kJ/molepH: 5.5 T: 2°CAssay Description:Ki values were determined with recombinant single-chain dimeric HIV protease and a fluorescent substrate. The use of single-chain dimeric protease a...More data for this Ligand-Target Pair
TargetDimer of Gag-Pol polyprotein [501-599](Human immunodeficiency virus type 1)
DuPont Pharmaceuticals Company

LigandPNGBDBM172((4R,5S,6S,7R)-4,7-dibenzyl-1,3-bis[(3-acetylphenyl...)
Show SMILES CC(=O)c1cccc(CN2[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@@H](Cc3ccccc3)N(Cc3cccc(c3)C(C)=O)C2=O)c1
Show InChI InChI=1S/C37H38N2O5/c1-25(40)31-17-9-15-29(19-31)23-38-33(21-27-11-5-3-6-12-27)35(42)36(43)34(22-28-13-7-4-8-14-28)39(37(38)44)24-30-16-10-18-32(20-30)26(2)41/h3-20,33-36,42-43H,21-24H2,1-2H3/t33-,34-,35+,36+/m1/s1
Affinity DataKi:  0.0600nM ΔG°:  -60.7kJ/molepH: 5.5 T: 2°CAssay Description:Ki values were determined with recombinant single-chain dimeric HIV protease and a fluorescent substrate. The use of single-chain dimeric protease a...More data for this Ligand-Target Pair
TargetDimer of Gag-Pol polyprotein [501-599](Human immunodeficiency virus type 1)
DuPont Pharmaceuticals Company

LigandPNGBDBM157(3-{[(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-3-{[3...)
Show SMILES CNC(=O)c1cccc(CN2[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@@H](Cc3ccccc3)N(Cc3cccc(c3)C(=O)NC)C2=O)c1
Show InChI InChI=1S/C37H40N4O5/c1-38-35(44)29-17-9-15-27(19-29)23-40-31(21-25-11-5-3-6-12-25)33(42)34(43)32(22-26-13-7-4-8-14-26)41(37(40)46)24-28-16-10-18-30(20-28)36(45)39-2/h3-20,31-34,42-43H,21-24H2,1-2H3,(H,38,44)(H,39,45)/t31-,32-,33+,34+/m1/s1
Affinity DataKi:  0.0660nM ΔG°:  -60.4kJ/molepH: 5.5 T: 2°CMore data for this Ligand-Target Pair
TargetDimer of Gag-Pol polyprotein [501-599](Human immunodeficiency virus type 1)
DuPont Pharmaceuticals Company

LigandPNGBDBM854(C2-Symmetric inhibitor 12 | CHEMBL127045 | N1,N6-B...)
Show SMILES CNC(=O)[C@@H](NC(=O)[C@H](OCc1ccc(\C=C\C(=O)OC)cc1)[C@H](O)[C@@H](O)[C@@H](OCc1ccc(\C=C\C(=O)OC)cc1)C(=O)N[C@@H](C(C)C)C(=O)NC)C(C)C
Show InChI InChI=1S/C40H54N4O12/c1-23(2)31(37(49)41-5)43-39(51)35(55-21-27-13-9-25(10-14-27)17-19-29(45)53-7)33(47)34(48)36(40(52)44-32(24(3)4)38(50)42-6)56-22-28-15-11-26(12-16-28)18-20-30(46)54-8/h9-20,23-24,31-36,47-48H,21-22H2,1-8H3,(H,41,49)(H,42,50)(H,43,51)(H,44,52)/b19-17+,20-18+/t31-,32-,33+,34+,35+,36+/m0/s1
Affinity DataKi:  0.0900nM ΔG°:  -58.3kJ/molepH: 5.0 T: 2°CAssay Description:Ki values were determined by using a fluorescent substrate (DABCYL-gamma-Abu-Ser-Gln-Asn-Tyr-Pro-Ile-Val-Gln-EDANS). All incubations were performed a...More data for this Ligand-Target Pair
TargetDimer of Gag-Pol polyprotein [501-599](Human immunodeficiency virus type 1)
DuPont Pharmaceuticals Company

LigandPNGBDBM170(CHEMBL309557 | Cyclic Urea | [4R-(4,5,6,7)]-Methyl...)
Show SMILES COC(=O)Cc1cccc(CN2[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@@H](Cc3ccccc3)N(Cc3ccc4[nH]ncc4c3)C2=O)c1
Show InChI InChI=1S/C37H38N4O5/c1-46-34(42)21-27-13-8-14-28(17-27)23-40-32(19-25-9-4-2-5-10-25)35(43)36(44)33(20-26-11-6-3-7-12-26)41(37(40)45)24-29-15-16-31-30(18-29)22-38-39-31/h2-18,22,32-33,35-36,43-44H,19-21,23-24H2,1H3,(H,38,39)/t32-,33-,35+,36+/m1/s1
Affinity DataKi:  0.110nM ΔG°:  -59.1kJ/molepH: 5.5 T: 2°CAssay Description:Ki values were determined with recombinant single-chain dimeric HIV protease and a fluorescent substrate. The use of single-chain dimeric protease a...More data for this Ligand-Target Pair
TargetDimer of Gag-Pol polyprotein [501-599](Human immunodeficiency virus type 1)
University of Florida College of Medicine

LigandPNGBDBM17350((4S)-4-[(2S)-2-{[(2S,3S)-3-{[(tert-butoxy)carbonyl...)
Show SMILES CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
Show InChI InChI=1S/C38H49N5O8/c1-38(2,3)51-37(50)43-29(21-25-13-7-4-8-14-25)32(44)24-40-31(23-27-17-11-6-12-18-27)36(49)41-28(19-20-33(45)46)35(48)42-30(34(39)47)22-26-15-9-5-10-16-26/h4-18,28-32,40,44H,19-24H2,1-3H3,(H2,39,47)(H,41,49)(H,42,48)(H,43,50)(H,45,46)/t28-,29-,30-,31-,32-/m0/s1
Affinity DataKi:  0.150nMpH: 4.7Assay Description:Inhibition constants were determined by a spectrophotometric assay with the chromogenic peptide substrate.More data for this Ligand-Target Pair
TargetDimer of Gag-Pol polyprotein [501-599](Human immunodeficiency virus type 1)
DuPont Pharmaceuticals Company

LigandPNGBDBM184((4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1,3-bis({...)
Show SMILES O[C@@H]1[C@@H](O)[C@@H](Cc2ccccc2)N(Cc2cccc(c2)-c2ncc[nH]2)C(=O)N(Cc2cccc(c2)-c2ncc[nH]2)[C@@H]1Cc1ccccc1
Show InChI InChI=1S/C39H38N6O3/c46-35-33(23-27-9-3-1-4-10-27)44(25-29-13-7-15-31(21-29)37-40-17-18-41-37)39(48)45(34(36(35)47)24-28-11-5-2-6-12-28)26-30-14-8-16-32(22-30)38-42-19-20-43-38/h1-22,33-36,46-47H,23-26H2,(H,40,41)(H,42,43)/t33-,34-,35+,36+/m1/s1
Affinity DataKi:  0.160nM ΔG°:  -58.2kJ/molepH: 5.5 T: 2°CAssay Description:Ki values were determined with recombinant single-chain dimeric HIV protease and a fluorescent substrate. The use of single-chain dimeric protease a...More data for this Ligand-Target Pair
TargetDimer of Gag-Pol polyprotein [501-599](Human immunodeficiency virus type 1)
Johnson & Johnson Pharmaceutical

LigandPNGBDBM577((3S)-oxolan-3-yl N-[(2S,3R)-4-[(4-aminobenzene)(2-...)
Show SMILES CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)c1ccc(N)cc1
Show InChI InChI=1S/C25H35N3O6S/c1-18(2)15-28(35(31,32)22-10-8-20(26)9-11-22)16-24(29)23(14-19-6-4-3-5-7-19)27-25(30)34-21-12-13-33-17-21/h3-11,18,21,23-24,29H,12-17,26H2,1-2H3,(H,27,30)/t21-,23-,24+/m0/s1
Affinity DataKi:  0.170nM ΔG°:  -58.0kJ/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 [501-599](Human immunodeficiency virus type 1)
DuPont Pharmaceuticals Company

LigandPNGBDBM186((4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1,3-bis({...)
Show SMILES O[C@@H]1[C@@H](O)[C@@H](Cc2ccccc2)N(Cc2cccc(c2)-c2c[nH]nn2)C(=O)N(Cc2cccc(c2)-c2c[nH]nn2)[C@@H]1Cc1ccccc1
Show InChI InChI=1S/C37H36N8O3/c46-35-33(19-25-9-3-1-4-10-25)44(23-27-13-7-15-29(17-27)31-21-38-42-40-31)37(48)45(34(36(35)47)20-26-11-5-2-6-12-26)24-28-14-8-16-30(18-28)32-22-39-43-41-32/h1-18,21-22,33-36,46-47H,19-20,23-24H2,(H,38,40,42)(H,39,41,43)/t33-,34-,35+,36+/m1/s1
Affinity DataKi:  0.170nM ΔG°:  -58.0kJ/molepH: 5.5 T: 2°CAssay Description:Ki values were determined with recombinant single-chain dimeric HIV protease and a fluorescent substrate. The use of single-chain dimeric protease a...More data for this Ligand-Target Pair
TargetDimer of Gag-Pol polyprotein [501-599](Human immunodeficiency virus type 1)
DuPont Pharmaceuticals Company

LigandPNGBDBM185((4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1,3-bis({...)
Show SMILES O[C@@H]1[C@@H](O)[C@@H](Cc2ccccc2)N(Cc2cccc(c2)-c2c[nH]cn2)C(=O)N(Cc2cccc(c2)-c2c[nH]cn2)[C@@H]1Cc1ccccc1
Show InChI InChI=1S/C39H38N6O3/c46-37-35(19-27-9-3-1-4-10-27)44(23-29-13-7-15-31(17-29)33-21-40-25-42-33)39(48)45(36(38(37)47)20-28-11-5-2-6-12-28)24-30-14-8-16-32(18-30)34-22-41-26-43-34/h1-18,21-22,25-26,35-38,46-47H,19-20,23-24H2,(H,40,42)(H,41,43)/t35-,36-,37+,38+/m1/s1
Affinity DataKi:  0.190nM ΔG°:  -57.7kJ/molepH: 5.5 T: 2°CAssay Description:Ki values were determined with recombinant single-chain dimeric HIV protease and a fluorescent substrate. The use of single-chain dimeric protease a...More data for this Ligand-Target Pair
TargetDimer of Gag-Pol polyprotein [501-599](Human immunodeficiency virus type 1)
DuPont Pharmaceuticals Company

LigandPNGBDBM158(3-{[(4R,5S,6S,7R)-4,7-dibenzyl-3-{[3-(ethylcarbamo...)
Show SMILES CCNC(=O)c1cccc(CN2[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@@H](Cc3ccccc3)N(Cc3cccc(c3)C(=O)NCC)C2=O)c1
Show InChI InChI=1S/C39H44N4O5/c1-3-40-37(46)31-19-11-17-29(21-31)25-42-33(23-27-13-7-5-8-14-27)35(44)36(45)34(24-28-15-9-6-10-16-28)43(39(42)48)26-30-18-12-20-32(22-30)38(47)41-4-2/h5-22,33-36,44-45H,3-4,23-26H2,1-2H3,(H,40,46)(H,41,47)/t33-,34-,35+,36+/m1/s1
Affinity DataKi:  0.210nM ΔG°:  -57.5kJ/molepH: 5.5 T: 2°CMore data for this Ligand-Target Pair
TargetDimer of Gag-Pol polyprotein [501-599](Human immunodeficiency virus type 1)
DuPont Pharmaceuticals Company

LigandPNGBDBM173((4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1,3-bis[(...)
Show SMILES CCC(=O)c1cccc(CN2[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@@H](Cc3ccccc3)N(Cc3cccc(c3)C(=O)CC)C2=O)c1
Show InChI InChI=1S/C39H42N2O5/c1-3-35(42)31-19-11-17-29(21-31)25-40-33(23-27-13-7-5-8-14-27)37(44)38(45)34(24-28-15-9-6-10-16-28)41(39(40)46)26-30-18-12-20-32(22-30)36(43)4-2/h5-22,33-34,37-38,44-45H,3-4,23-26H2,1-2H3/t33-,34-,37+,38+/m1/s1
Affinity DataKi:  0.210nM ΔG°:  -57.5kJ/molepH: 5.5 T: 2°CAssay Description:Ki values were determined with recombinant single-chain dimeric HIV protease and a fluorescent substrate. The use of single-chain dimeric protease a...More data for this Ligand-Target Pair
TargetDimer of Gag-Pol polyprotein [501-599](Human immunodeficiency virus type 1)
DuPont Pharmaceuticals Company

LigandPNGBDBM21(6-[(4R,5S,6S,7R)-4,7-dibenzyl-3-(5-carboxypentyl)-...)
Show SMILES COc1cc2c(Nc3ccc(Br)cc3F)ncnc2cc1OCC1CCN(C)CC1
Show InChI InChI=1S/C22H24BrFN4O2/c1-28-7-5-14(6-8-28)12-30-21-11-19-16(10-20(21)29-2)22(26-13-25-19)27-18-4-3-15(23)9-17(18)24/h3-4,9-11,13-14H,5-8,12H2,1-2H3,(H,25,26,27)
Affinity DataKi:  0.240nM ΔG°:  -57.1kJ/molepH: 5.5 T: 2°CAssay Description:Ki values were determined with recombinant single-chain dimeric HIV protease and a fluorescent substrate. The use of single-chain dimeric protease a...More data for this Ligand-Target Pair
TargetDimer of Gag-Pol polyprotein [501-599](Human immunodeficiency virus type 1)
DuPont Pharmaceuticals Company

LigandPNGBDBM22((4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1,3-bis[(...)
Show SMILES O[C@@H]1[C@@H](O)[C@@H](Cc2ccccc2)N(C\C=C\c2cn[nH]c2)C(=O)N(C\C=C\c2cn[nH]c2)[C@@H]1Cc1ccccc1
Show InChI InChI=1S/C31H34N6O3/c38-29-27(17-23-9-3-1-4-10-23)36(15-7-13-25-19-32-33-20-25)31(40)37(16-8-14-26-21-34-35-22-26)28(30(29)39)18-24-11-5-2-6-12-24/h1-14,19-22,27-30,38-39H,15-18H2,(H,32,33)(H,34,35)/b13-7+,14-8+/t27-,28-,29+,30+/m1/s1
Affinity DataKi:  0.25nM ΔG°:  -57.0kJ/molepH: 5.5 T: 2°CAssay Description:Ki values were determined with recombinant single-chain dimeric HIV protease and a fluorescent substrate. The use of single-chain dimeric protease a...More data for this Ligand-Target Pair
TargetDimer of Gag-Pol polyprotein [501-599](Human immunodeficiency virus type 1)
DuPont Pharmaceuticals Company

LigandPNGBDBM150((4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1,3-bis({...)
Show SMILES OCc1ccc(CN2[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@@H](Cc3ccccc3)N(Cc3ccc(CO)cc3)C2=O)cc1
Show InChI InChI=1S/C35H38N2O5/c38-23-29-15-11-27(12-16-29)21-36-31(19-25-7-3-1-4-8-25)33(40)34(41)32(20-26-9-5-2-6-10-26)37(35(36)42)22-28-13-17-30(24-39)18-14-28/h1-18,31-34,38-41H,19-24H2/t31-,32-,33+,34+/m1/s1
Affinity DataKi:  0.270nM ΔG°:  -56.8kJ/molepH: 5.5 T: 2°CAssay Description:Ki values were determined with recombinant single-chain dimeric HIV protease and a fluorescent substrate. The use of single-chain dimeric protease a...More data for this Ligand-Target Pair
TargetDimer of Gag-Pol polyprotein [501-599](Human immunodeficiency virus type 1)
DuPont Pharmaceuticals Company

LigandPNGBDBM9344((4R,5S,6S,7R)-4,7-dibenzyl-1-cyclopentyl-5,6-dihyd...)
Show SMILES O[C@@H]1[C@@H](O)[C@@H](Cc2ccccc2)N(C2CCCC2)C(=O)N(Cc2ccc3ccccc3c2)[C@@H]1Cc1ccccc1
Show InChI InChI=1S/C35H38N2O3/c38-33-31(22-25-11-3-1-4-12-25)36(24-27-19-20-28-15-7-8-16-29(28)21-27)35(40)37(30-17-9-10-18-30)32(34(33)39)23-26-13-5-2-6-14-26/h1-8,11-16,19-21,30-34,38-39H,9-10,17-18,22-24H2/t31-,32-,33+,34+/m1/s1
Affinity DataKi:  0.280nMAssay 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 [501-599](Human immunodeficiency virus type 1)
DuPont Pharmaceuticals Company

LigandPNGBDBM845((2R,3R,4R,5R)-2,5-bis[(4-bromophenyl)methoxy]-3,4-...)
Show SMILES CNC(=O)[C@@H](NC(=O)[C@H](OCc1ccc(Br)cc1)[C@H](O)[C@@H](O)[C@@H](OCc1ccc(Br)cc1)C(=O)N[C@@H](C(C)C)C(=O)NC)C(C)C
Show InChI InChI=1S/C32H44Br2N4O8/c1-17(2)23(29(41)35-5)37-31(43)27(45-15-19-7-11-21(33)12-8-19)25(39)26(40)28(46-16-20-9-13-22(34)14-10-20)32(44)38-24(18(3)4)30(42)36-6/h7-14,17-18,23-28,39-40H,15-16H2,1-6H3,(H,35,41)(H,36,42)(H,37,43)(H,38,44)/t23-,24-,25+,26+,27+,28+/m0/s1
Affinity DataKi:  0.300nM ΔG°:  -55.3kJ/molepH: 5.0 T: 2°CAssay Description:Ki values were determined by using a fluorescent substrate (DABCYL-gamma-Abu-Ser-Gln-Asn-Tyr-Pro-Ile-Val-Gln-EDANS). All incubations were performed a...More data for this Ligand-Target Pair
TargetDimer of Gag-Pol polyprotein [501-599](Human immunodeficiency virus type 1)
DuPont Pharmaceuticals Company

LigandPNGBDBM851((2R,3R,4R,5R)-3,4-dihydroxy-N,N'-bis[(1S)-2-methyl...)
Show SMILES CNC(=O)[C@@H](NC(=O)[C@H](OCc1ccc(cc1)-c1cccnc1)[C@H](O)[C@@H](O)[C@@H](OCc1ccc(cc1)-c1cccnc1)C(=O)N[C@@H](C(C)C)C(=O)NC)C(C)C
Show InChI InChI=1S/C42H52N6O8/c1-25(2)33(39(51)43-5)47-41(53)37(55-23-27-11-15-29(16-12-27)31-9-7-19-45-21-31)35(49)36(50)38(42(54)48-34(26(3)4)40(52)44-6)56-24-28-13-17-30(18-14-28)32-10-8-20-46-22-32/h7-22,25-26,33-38,49-50H,23-24H2,1-6H3,(H,43,51)(H,44,52)(H,47,53)(H,48,54)/t33-,34-,35+,36+,37+,38+/m0/s1
Affinity DataKi:  0.300nM ΔG°:  -55.3kJ/molepH: 5.0 T: 2°CAssay Description:Ki values were determined by using a fluorescent substrate (DABCYL-gamma-Abu-Ser-Gln-Asn-Tyr-Pro-Ile-Val-Gln-EDANS). All incubations were performed a...More data for this Ligand-Target Pair
TargetDimer of Gag-Pol polyprotein [501-599](Human immunodeficiency virus type 1)
DuPont Pharmaceuticals Company

LigandPNGBDBM855((2R,3R,4R,5R)-3,4-dihydroxy-2,5-bis({[4-(2-hydroxy...)
Show SMILES CNC(=O)[C@@H](NC(=O)[C@H](OCc1ccc(cc1)C1CCCC(=O)C1=O)[C@H](O)[C@@H](O)[C@@H](OCc1ccc(cc1)C1CCCC(=O)C1=O)C(=O)N[C@@H](C(C)C)C(=O)NC)C(C)C
Show InChI InChI=1S/C44H58N4O12/c1-23(2)33(41(55)45-5)47-43(57)39(59-21-25-13-17-27(18-14-25)29-9-7-11-31(49)35(29)51)37(53)38(54)40(44(58)48-34(24(3)4)42(56)46-6)60-22-26-15-19-28(20-16-26)30-10-8-12-32(50)36(30)52/h13-20,23-24,29-30,33-34,37-40,53-54H,7-12,21-22H2,1-6H3,(H,45,55)(H,46,56)(H,47,57)(H,48,58)/t29?,30?,33-,34-,37+,38+,39+,40+/m0/s1
Affinity DataKi:  0.300nM ΔG°:  -55.3kJ/molepH: 5.0 T: 2°CAssay Description:Ki values were determined by using a fluorescent substrate (DABCYL-gamma-Abu-Ser-Gln-Asn-Tyr-Pro-Ile-Val-Gln-EDANS). All incubations were performed a...More data for this Ligand-Target Pair
TargetDimer of Gag-Pol polyprotein [501-599](Human immunodeficiency virus type 1)
DuPont Pharmaceuticals Company

LigandPNGBDBM153((4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1,3-bis(n...)
Show SMILES O[C@@H]1[C@@H](O)[C@@H](Cc2ccccc2)N(Cc2ccc3ccccc3c2)C(=O)N(Cc2ccc3ccccc3c2)[C@@H]1Cc1ccccc1
Show InChI InChI=1S/C41H38N2O3/c44-39-37(25-29-11-3-1-4-12-29)42(27-31-19-21-33-15-7-9-17-35(33)23-31)41(46)43(38(40(39)45)26-30-13-5-2-6-14-30)28-32-20-22-34-16-8-10-18-36(34)24-32/h1-24,37-40,44-45H,25-28H2/t37-,38-,39+,40+/m1/s1
Affinity DataKi:  0.310nM ΔG°:  -56.5kJ/molepH: 5.5 T: 2°CAssay Description:Ki values were determined with recombinant single-chain dimeric HIV protease and a fluorescent substrate. The use of single-chain dimeric protease a...More data for this Ligand-Target Pair
TargetDimer of Gag-Pol polyprotein [501-599](Human immunodeficiency virus type 1)
DuPont Pharmaceuticals Company

LigandPNGBDBM166((4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1-(1H-ind...)
Show SMILES O[C@H]1[C@@H](Cc2ccccc2)NC(=O)N(Cc2ccc3[nH]ncc3c2)[C@H](Cc2ccccc2)[C@@H]1O
Show InChI InChI=1S/C27H28N4O3/c32-25-23(14-18-7-3-1-4-8-18)29-27(34)31(17-20-11-12-22-21(13-20)16-28-30-22)24(26(25)33)15-19-9-5-2-6-10-19/h1-13,16,23-26,32-33H,14-15,17H2,(H,28,30)(H,29,34)/t23-,24-,25+,26+/m1/s1
Affinity DataKi:  0.320nM ΔG°:  -56.4kJ/molepH: 5.5 T: 2°CMore data for this Ligand-Target Pair
TargetDimer of Gag-Pol polyprotein [501-599](Human immunodeficiency virus type 1)
DuPont Pharmaceuticals Company

LigandPNGBDBM10177((2S)-N-[(5R)-5-[(4-aminobenzene)(2-methylpropyl)su...)
Show SMILES CC(C)CN(C(CO)CCCCNC(=O)[C@@H](NC(=O)c1ccc(c(O)c1)N(=O)=O)C(c1ccccc1)c1ccccc1)S(=O)(=O)c1ccc(N)cc1
Show InChI InChI=1S/C38H45N5O8S/c1-26(2)24-42(52(50,51)32-19-17-30(39)18-20-32)31(25-44)15-9-10-22-40-38(47)36(41-37(46)29-16-21-33(43(48)49)34(45)23-29)35(27-11-5-3-6-12-27)28-13-7-4-8-14-28/h3-8,11-14,16-21,23,26,31,35-36,44-45H,9-10,15,22,24-25,39H2,1-2H3,(H,40,47)(H,41,46)/t31?,36-/m0/s1
Affinity DataKi:  0.330nM IC50: 0.330nMAssay Description:HIV-1 protease activity was measured by a continuous fluorometric assay. The proteolytic activity can be monitored by the increase in fluorescence in...More data for this Ligand-Target Pair
TargetDimer of Gag-Pol polyprotein [501-599](Human immunodeficiency virus type 1)
DuPont Pharmaceuticals Company

LigandPNGBDBM9321((4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-3-[(3-hyd...)
Show SMILES O[C@@H]1[C@@H](O)[C@@H](Cc2ccccc2)N(Cc2ccc3ccccc3c2)C(=O)N(Cc2cccc(O)c2)[C@@H]1Cc1ccccc1
Show InChI InChI=1S/C37H36N2O4/c40-32-17-9-14-28(21-32)24-38-33(22-26-10-3-1-4-11-26)35(41)36(42)34(23-27-12-5-2-6-13-27)39(37(38)43)25-29-18-19-30-15-7-8-16-31(30)20-29/h1-21,33-36,40-42H,22-25H2/t33-,34-,35+,36+/m1/s1
Affinity DataKi:  0.330nMAssay 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 [501-599](Human immunodeficiency virus type 1)
DuPont Pharmaceuticals Company

LigandPNGBDBM10170((2S)-N-[(5R)-5-[(4-aminobenzene)(2-methylpropyl)su...)
Show SMILES CC(C)CN(C(CO)CCCCNC(=O)[C@@H](NC(=O)Cc1cccnc1)C(c1ccccc1)c1ccccc1)S(=O)(=O)c1ccc(N)cc1
Show InChI InChI=1S/C38H47N5O5S/c1-28(2)26-43(49(47,48)34-20-18-32(39)19-21-34)33(27-44)17-9-10-23-41-38(46)37(42-35(45)24-29-12-11-22-40-25-29)36(30-13-5-3-6-14-30)31-15-7-4-8-16-31/h3-8,11-16,18-22,25,28,33,36-37,44H,9-10,17,23-24,26-27,39H2,1-2H3,(H,41,46)(H,42,45)/t33?,37-/m0/s1
Affinity DataKi:  0.340nM IC50: 0.240nMAssay Description:HIV-1 protease activity was measured by a continuous fluorometric assay. The proteolytic activity can be monitored by the increase in fluorescence in...More data for this Ligand-Target Pair
TargetDimer of Gag-Pol polyprotein [501-599](Human immunodeficiency virus type 1)
DuPont Pharmaceuticals Company

LigandPNGBDBM151((4R,5S,6S,7R)-1,3-bis[(3-aminophenyl)methyl]-4,7-d...)
Show SMILES Nc1cccc(CN2[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@@H](Cc3ccccc3)N(Cc3cccc(N)c3)C2=O)c1
Show InChI InChI=1S/C33H36N4O3/c34-27-15-7-13-25(17-27)21-36-29(19-23-9-3-1-4-10-23)31(38)32(39)30(20-24-11-5-2-6-12-24)37(33(36)40)22-26-14-8-16-28(35)18-26/h1-18,29-32,38-39H,19-22,34-35H2/t29-,30-,31+,32+/m1/s1
Affinity DataKi:  0.340nM ΔG°:  -56.2kJ/molepH: 5.5 T: 2°CAssay Description:Ki values were determined with recombinant single-chain dimeric HIV protease and a fluorescent substrate. The use of single-chain dimeric protease a...More data for this Ligand-Target Pair
TargetDimer of Gag-Pol polyprotein [501-599](Human immunodeficiency virus type 1)
DuPont Pharmaceuticals Company

LigandPNGBDBM10172(lysine sulfonamide analogue 33 | pyridin-3-ylmethy...)
Show SMILES CC(C)CN(C(CO)CCCCNC(=O)[C@@H](NC(=O)OCc1cccnc1)C(c1ccccc1)c1ccccc1)S(=O)(=O)c1ccc(N)cc1
Show InChI InChI=1S/C38H47N5O6S/c1-28(2)25-43(50(47,48)34-20-18-32(39)19-21-34)33(26-44)17-9-10-23-41-37(45)36(42-38(46)49-27-29-12-11-22-40-24-29)35(30-13-5-3-6-14-30)31-15-7-4-8-16-31/h3-8,11-16,18-22,24,28,33,35-36,44H,9-10,17,23,25-27,39H2,1-2H3,(H,41,45)(H,42,46)/t33?,36-/m0/s1
Affinity DataKi:  0.360nM IC50: 0.480nMAssay Description:HIV-1 protease activity was measured by a continuous fluorometric assay. The proteolytic activity can be monitored by the increase in fluorescence in...More data for this Ligand-Target Pair
TargetDimer of Gag-Pol polyprotein [501-599](Human immunodeficiency virus type 1)
DuPont Pharmaceuticals Company

LigandPNGBDBM10171(lysine sulfonamide analogue 32 | pyridin-2-ylmethy...)
Show SMILES CC(C)CN(C(CO)CCCCNC(=O)[C@@H](NC(=O)OCc1ccccn1)C(c1ccccc1)c1ccccc1)S(=O)(=O)c1ccc(N)cc1
Show InChI InChI=1S/C38H47N5O6S/c1-28(2)25-43(50(47,48)34-21-19-31(39)20-22-34)33(26-44)18-10-12-24-41-37(45)36(42-38(46)49-27-32-17-9-11-23-40-32)35(29-13-5-3-6-14-29)30-15-7-4-8-16-30/h3-9,11,13-17,19-23,28,33,35-36,44H,10,12,18,24-27,39H2,1-2H3,(H,41,45)(H,42,46)/t33?,36-/m0/s1
Affinity DataKi:  0.400nM IC50: 0.120nMAssay Description:HIV-1 protease activity was measured by a continuous fluorometric assay. The proteolytic activity can be monitored by the increase in fluorescence in...More data for this Ligand-Target Pair
TargetDimer of Gag-Pol polyprotein [501-599](Human immunodeficiency virus type 1)
DuPont Pharmaceuticals Company

LigandPNGBDBM10175((2S)-N-[(5R)-5-[(4-aminobenzene)(2-methylpropyl)su...)
Show SMILES CC(C)CN(C(CO)CCCCNC(=O)[C@@H](NC(=O)c1cccc(O)c1)C(c1ccccc1)c1ccccc1)S(=O)(=O)c1ccc(N)cc1
Show InChI InChI=1S/C38H46N4O6S/c1-27(2)25-42(49(47,48)34-21-19-31(39)20-22-34)32(26-43)17-9-10-23-40-38(46)36(41-37(45)30-16-11-18-33(44)24-30)35(28-12-5-3-6-13-28)29-14-7-4-8-15-29/h3-8,11-16,18-22,24,27,32,35-36,43-44H,9-10,17,23,25-26,39H2,1-2H3,(H,40,46)(H,41,45)/t32?,36-/m0/s1
Affinity DataKi:  0.400nM IC50: 0.400nMAssay Description:HIV-1 protease activity was measured by a continuous fluorometric assay. The proteolytic activity can be monitored by the increase in fluorescence in...More data for this Ligand-Target Pair
TargetDimer of Gag-Pol polyprotein [501-599](Human immunodeficiency virus type 1)
DuPont Pharmaceuticals Company

LigandPNGBDBM10165((2S)-N-[(5R)-5-[(4-aminobenzene)(2-methylpropyl)su...)
Show SMILES CC(C)CN(C(CO)CCCCNC(=O)[C@@H](NC(=O)c1cccnc1C)C(c1ccccc1)c1ccccc1)S(=O)(=O)c1ccc(N)cc1
Show InChI InChI=1S/C38H47N5O5S/c1-27(2)25-43(49(47,48)33-21-19-31(39)20-22-33)32(26-44)17-10-11-23-41-38(46)36(42-37(45)34-18-12-24-40-28(34)3)35(29-13-6-4-7-14-29)30-15-8-5-9-16-30/h4-9,12-16,18-22,24,27,32,35-36,44H,10-11,17,23,25-26,39H2,1-3H3,(H,41,46)(H,42,45)/t32?,36-/m0/s1
Affinity DataKi:  0.400nM IC50: 0.400nMAssay Description:HIV-1 protease activity was measured by a continuous fluorometric assay. The proteolytic activity can be monitored by the increase in fluorescence in...More data for this Ligand-Target Pair
TargetDimer of Gag-Pol polyprotein [501-599](Human immunodeficiency virus type 1)
DuPont Pharmaceuticals Company

LigandPNGBDBM10169((2S)-N-[(5R)-5-[(4-aminobenzene)(2-methylpropyl)su...)
Show SMILES CC(C)CN(C(CO)CCCCNC(=O)[C@@H](NC(=O)c1ccc(=O)[nH]c1)C(c1ccccc1)c1ccccc1)S(=O)(=O)c1ccc(N)cc1
Show InChI InChI=1S/C37H45N5O6S/c1-26(2)24-42(49(47,48)32-19-17-30(38)18-20-32)31(25-43)15-9-10-22-39-37(46)35(41-36(45)29-16-21-33(44)40-23-29)34(27-11-5-3-6-12-27)28-13-7-4-8-14-28/h3-8,11-14,16-21,23,26,31,34-35,43H,9-10,15,22,24-25,38H2,1-2H3,(H,39,46)(H,40,44)(H,41,45)/t31?,35-/m0/s1
Affinity DataKi:  0.400nM IC50: 0.5nMAssay Description:HIV-1 protease activity was measured by a continuous fluorometric assay. The proteolytic activity can be monitored by the increase in fluorescence in...More data for this Ligand-Target Pair
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