Compile Data Set for Download or QSAR
Found 15 Enz. Inhib. hit(s) with all data for entry = 529
TargetDimer of Gag-Pol polyprotein [489-587](Human immunodeficiency virus type 1)
Agouron Pharmaceuticals Inc

LigandPNGBDBM519((2S)-N-[(2S,3R)-4-[(3S,4aS,8aS)-3-(tert-butylcarba...)
Show SMILES CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1
Show InChI InChI=1S/C38H50N6O5/c1-38(2,3)43-37(49)32-20-26-14-7-8-15-27(26)22-44(32)23-33(45)30(19-24-11-5-4-6-12-24)41-36(48)31(21-34(39)46)42-35(47)29-18-17-25-13-9-10-16-28(25)40-29/h4-6,9-13,16-18,26-27,30-33,45H,7-8,14-15,19-23H2,1-3H3,(H2,39,46)(H,41,48)(H,42,47)(H,43,49)/t26-,27+,30-,31-,32-,33+/m0/s1
Affinity DataKi:  0.900nM ΔG°:  -53.7kJ/molepH: 5.6 T: 2°CAssay Description:Protease activity was measured by continuous chromogenic assay. The chromogenic peptide His-Lys-Ala-Arg-Val-Leu- (p-NO2-Phe)-Glu-Ala-Nleu-Ser (Bache...More data for this Ligand-Target Pair
TargetDimer of Gag-Pol polyprotein [489-587](Human immunodeficiency virus type 1)
Agouron Pharmaceuticals Inc

LigandPNGBDBM3414((2S)-N-[(2S,3R)-4-[2-(tert-butylcarbamoyl)phenyl]-...)
Show SMILES CC(C)(C)NC(=O)c1ccccc1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1
Show InChI InChI=1S/C35H39N5O5/c1-35(2,3)40-32(43)25-15-9-7-14-24(25)20-30(41)28(19-22-11-5-4-6-12-22)38-34(45)29(21-31(36)42)39-33(44)27-18-17-23-13-8-10-16-26(23)37-27/h4-18,28-30,41H,19-21H2,1-3H3,(H2,36,42)(H,38,45)(H,39,44)(H,40,43)/t28-,29-,30+/m0/s1
Affinity DataKi:  1.60nM ΔG°:  -52.2kJ/molepH: 5.6 T: 2°CAssay Description:Protease activity was measured by continuous chromogenic assay. The chromogenic peptide His-Lys-Ala-Arg-Val-Leu- (p-NO2-Phe)-Glu-Ala-Nleu-Ser (Bache...More data for this Ligand-Target Pair
TargetDimer of Gag-Pol polyprotein [489-587](Human immunodeficiency virus type 1)
Agouron Pharmaceuticals Inc

LigandPNGBDBM3425(5-chloro-2-(4-{2-[(1-ethylcyclopentyl)(2-hydroxyet...)
Show SMILES CCC1(CCCC1)N(CCO)C(=O)c1ccccc1CCC(O)Cc1ccc(Cl)cc1C(=O)N(CCO)C(C)(C)c1ccccc1
Show InChI InChI=1S/C38H49ClN2O5/c1-4-38(20-10-11-21-38)41(23-25-43)35(45)33-15-9-8-12-28(33)17-19-32(44)26-29-16-18-31(39)27-34(29)36(46)40(22-24-42)37(2,3)30-13-6-5-7-14-30/h5-9,12-16,18,27,32,42-44H,4,10-11,17,19-26H2,1-3H3
Affinity DataKi:  2nM ΔG°:  -51.6kJ/molepH: 5.6 T: 2°CAssay Description:Protease activity was measured by continuous chromogenic assay. The chromogenic peptide His-Lys-Ala-Arg-Val-Leu- (p-NO2-Phe)-Glu-Ala-Nleu-Ser (Bache...More data for this Ligand-Target Pair
TargetDimer of Gag-Pol polyprotein [489-587](Human immunodeficiency virus type 1)
Agouron Pharmaceuticals Inc

LigandPNGBDBM3424(2-[(2R)-4-{2-[(1-ethylcyclopentyl)(2-hydroxyethyl)...)
Show SMILES CCC1(CCCC1)N(CCO)C(=O)c1ccccc1CC[C@@H](O)Cc1ccc(C)cc1C(=O)N(CCO)C(C)(C)c1ccccc1
Show InChI InChI=1S/C39H52N2O5/c1-5-39(21-11-12-22-39)41(24-26-43)36(45)34-16-10-9-13-30(34)19-20-33(44)28-31-18-17-29(2)27-35(31)37(46)40(23-25-42)38(3,4)32-14-7-6-8-15-32/h6-10,13-18,27,33,42-44H,5,11-12,19-26,28H2,1-4H3/t33-/m1/s1
Affinity DataKi:  4.80nM ΔG°:  -49.4kJ/molepH: 5.6 T: 2°CAssay Description:Protease activity was measured by continuous chromogenic assay. The chromogenic peptide His-Lys-Ala-Arg-Val-Leu- (p-NO2-Phe)-Glu-Ala-Nleu-Ser (Bache...More data for this Ligand-Target Pair
TargetDimer of Gag-Pol polyprotein [489-587](Human immunodeficiency virus type 1)
Agouron Pharmaceuticals Inc

LigandPNGBDBM3423(2-(3-hydroxy-4-{2-[(2-hydroxyethyl)(2-phenylpropan...)
Show SMILES CC(C)(N(CCO)C(=O)c1ccccc1CCC(O)Cc1ccccc1C(=O)N(CCO)C(C)(C)c1ccccc1)c1ccccc1
Show InChI InChI=1S/C40H48N2O5/c1-39(2,32-17-7-5-8-18-32)41(25-27-43)37(46)35-21-13-11-15-30(35)23-24-34(45)29-31-16-12-14-22-36(31)38(47)42(26-28-44)40(3,4)33-19-9-6-10-20-33/h5-22,34,43-45H,23-29H2,1-4H3
Affinity DataKi:  22nM ΔG°:  -45.5kJ/molepH: 5.6 T: 2°CAssay Description:Protease activity was measured by continuous chromogenic assay. The chromogenic peptide His-Lys-Ala-Arg-Val-Leu- (p-NO2-Phe)-Glu-Ala-Nleu-Ser (Bache...More data for this Ligand-Target Pair
TargetDimer of Gag-Pol polyprotein [489-587](Human immunodeficiency virus type 1)
Agouron Pharmaceuticals Inc

LigandPNGBDBM3422(N-tert-butyl-2-(3-hydroxy-4-{2-[(2-hydroxyethyl)(2...)
Show SMILES CC(C)(C)N(CCO)C(=O)c1ccccc1CCC(O)Cc1ccccc1C(=O)N(CCO)C(C)(C)c1ccccc1
Show InChI InChI=1S/C35H46N2O5/c1-34(2,3)36(21-23-38)32(41)30-17-11-9-13-26(30)19-20-29(40)25-27-14-10-12-18-31(27)33(42)37(22-24-39)35(4,5)28-15-7-6-8-16-28/h6-18,29,38-40H,19-25H2,1-5H3
Affinity DataKi:  90nM ΔG°:  -41.8kJ/molepH: 5.6 T: 2°CAssay Description:Protease activity was measured by continuous chromogenic assay. The chromogenic peptide His-Lys-Ala-Arg-Val-Leu- (p-NO2-Phe)-Glu-Ala-Nleu-Ser (Bache...More data for this Ligand-Target Pair
TargetDimer of Gag-Pol polyprotein [489-587](Human immunodeficiency virus type 1)
Agouron Pharmaceuticals Inc

LigandPNGBDBM3410(2-Butanol deriv. 18 | N-tert-butyl-2-[(3S)-4-[1-(t...)
Show SMILES CC(C)(C)NC(=O)c1c(CC[C@H](O)Cc2ccc3ccccc3c2C(=O)NC(C)(C)C)ccc2ccccc12
Show InChI InChI=1S/C34H40N2O3/c1-33(2,3)35-31(38)29-24(17-15-22-11-7-9-13-27(22)29)19-20-26(37)21-25-18-16-23-12-8-10-14-28(23)30(25)32(39)36-34(4,5)6/h7-18,26,37H,19-21H2,1-6H3,(H,35,38)(H,36,39)/t26-/m0/s1
Affinity DataKi:  481nM ΔG°:  -37.5kJ/molepH: 5.6 T: 2°CAssay Description:Protease activity was measured by continuous chromogenic assay. The chromogenic peptide His-Lys-Ala-Arg-Val-Leu- (p-NO2-Phe)-Glu-Ala-Nleu-Ser (Bache...More data for this Ligand-Target Pair
TargetDimer of Gag-Pol polyprotein [489-587](Human immunodeficiency virus type 1)
Agouron Pharmaceuticals Inc

LigandPNGBDBM3421(N-tert-Butyl-N-(2-hydroxyethyl)-2-[3-hydroxy-4-[2-...)
Show SMILES CC(C)(C)N(CCO)C(=O)c1ccccc1CCC(O)Cc1ccccc1C(=O)N(CCO)C(C)(C)C
Show InChI InChI=1S/C30H44N2O5/c1-29(2,3)31(17-19-33)27(36)25-13-9-7-11-22(25)15-16-24(35)21-23-12-8-10-14-26(23)28(37)32(18-20-34)30(4,5)6/h7-14,24,33-35H,15-21H2,1-6H3
Affinity DataKi:  1.10E+3nM ΔG°:  -35.4kJ/molepH: 5.6 T: 2°CAssay Description:Protease activity was measured by continuous chromogenic assay. The chromogenic peptide His-Lys-Ala-Arg-Val-Leu- (p-NO2-Phe)-Glu-Ala-Nleu-Ser (Bache...More data for this Ligand-Target Pair
TargetDimer of Gag-Pol polyprotein [489-587](Human immunodeficiency virus type 1)
Agouron Pharmaceuticals Inc

LigandPNGBDBM3426(2-[(2S)-4-{2-[(1-ethylcyclopentyl)(2-hydroxyethyl)...)
Show SMILES CCC1(CCCC1)N(CCO)C(=O)c1ccccc1CC[C@H](O)Cc1ccc(C)cc1C(=O)N(CCO)C(C)(C)c1ccccc1
Show InChI InChI=1S/C39H52N2O5/c1-5-39(21-11-12-22-39)41(24-26-43)36(45)34-16-10-9-13-30(34)19-20-33(44)28-31-18-17-29(2)27-35(31)37(46)40(23-25-42)38(3,4)32-14-7-6-8-15-32/h6-10,13-18,27,33,42-44H,5,11-12,19-26,28H2,1-4H3/t33-/m0/s1
Affinity DataKi:  1.40E+3nM ΔG°:  -34.8kJ/molepH: 5.6 T: 2°CAssay Description:Protease activity was measured by continuous chromogenic assay. The chromogenic peptide His-Lys-Ala-Arg-Val-Leu- (p-NO2-Phe)-Glu-Ala-Nleu-Ser (Bache...More data for this Ligand-Target Pair
TargetDimer of Gag-Pol polyprotein [489-587](Human immunodeficiency virus type 1)
Agouron Pharmaceuticals Inc

LigandPNGBDBM3408(2-Butanol deriv. 16 | N-tert-butyl-2-{4-[2-(tert-b...)
Show SMILES CC(C)(C)NC(=O)c1ccccc1CCC(O)Cc1ccc2ccccc2c1C(=O)NC(C)(C)C
Show InChI InChI=1S/C30H38N2O3/c1-29(2,3)31-27(34)25-14-10-8-12-21(25)17-18-23(33)19-22-16-15-20-11-7-9-13-24(20)26(22)28(35)32-30(4,5)6/h7-16,23,33H,17-19H2,1-6H3,(H,31,34)(H,32,35)
Affinity DataKi:  2.20E+3nM ΔG°:  -33.6kJ/molepH: 5.6 T: 2°CAssay Description:Protease activity was measured by continuous chromogenic assay. The chromogenic peptide His-Lys-Ala-Arg-Val-Leu- (p-NO2-Phe)-Glu-Ala-Nleu-Ser (Bache...More data for this Ligand-Target Pair
TargetDimer of Gag-Pol polyprotein [489-587](Human immunodeficiency virus type 1)
Agouron Pharmaceuticals Inc

LigandPNGBDBM3401(2-Butanol deriv. 8 | 2-[4-[2-(tert-Butylcarbamoyl)...)
Show SMILES CC(C)(C)NC(=O)c1ccccc1CCC(O)Cc1ccccc1C(=O)NC(C)(C)C
Show InChI InChI=1S/C26H36N2O3/c1-25(2,3)27-23(30)21-13-9-7-11-18(21)15-16-20(29)17-19-12-8-10-14-22(19)24(31)28-26(4,5)6/h7-14,20,29H,15-17H2,1-6H3,(H,27,30)(H,28,31)
Affinity DataKi:  2.40E+4nM ΔG°:  -27.4kJ/molepH: 5.6 T: 2°CAssay Description:Protease activity was measured by continuous chromogenic assay. The chromogenic peptide His-Lys-Ala-Arg-Val-Leu- (p-NO2-Phe)-Glu-Ala-Nleu-Ser (Bache...More data for this Ligand-Target Pair
TargetDimer of Gag-Pol polyprotein [489-587](Human immunodeficiency virus type 1)
Agouron Pharmaceuticals Inc

LigandPNGBDBM3411(2-Butanol deriv. 19 | N-tert-butyl-2-[(3R)-4-[1-(t...)
Show SMILES CC(C)(C)NC(=O)c1c(CC[C@@H](O)Cc2ccc3ccccc3c2C(=O)NC(C)(C)C)ccc2ccccc12
Show InChI InChI=1S/C34H40N2O3/c1-33(2,3)35-31(38)29-24(17-15-22-11-7-9-13-27(22)29)19-20-26(37)21-25-18-16-23-12-8-10-14-28(23)30(25)32(39)36-34(4,5)6/h7-18,26,37H,19-21H2,1-6H3,(H,35,38)(H,36,39)/t26-/m1/s1
Affinity DataKi:  2.50E+4nM ΔG°:  -27.3kJ/molepH: 5.6 T: 2°CAssay Description:Protease activity was measured by continuous chromogenic assay. The chromogenic peptide His-Lys-Ala-Arg-Val-Leu- (p-NO2-Phe)-Glu-Ala-Nleu-Ser (Bache...More data for this Ligand-Target Pair
TargetDimer of Gag-Pol polyprotein [489-587](Human immunodeficiency virus type 1)
Agouron Pharmaceuticals Inc

LigandPNGBDBM3420(N-tert-Butyl-2-[[2-hydroxy-3-[2-[(2-hydroxyethyl)-...)
Show SMILES CC(C)(C)NC(=O)c1ccccc1SCC(O)Cc1ccccc1C(=O)N(CCO)C(C)(C)C
Show InChI InChI=1S/C27H38N2O4S/c1-26(2,3)28-24(32)22-13-9-10-14-23(22)34-18-20(31)17-19-11-7-8-12-21(19)25(33)29(15-16-30)27(4,5)6/h7-14,20,30-31H,15-18H2,1-6H3,(H,28,32)
Affinity DataKi:  3.40E+4nM ΔG°:  -26.5kJ/molepH: 5.6 T: 2°CAssay Description:Protease activity was measured by continuous chromogenic assay. The chromogenic peptide His-Lys-Ala-Arg-Val-Leu- (p-NO2-Phe)-Glu-Ala-Nleu-Ser (Bache...More data for this Ligand-Target Pair
TargetDimer of Gag-Pol polyprotein [489-587](Human immunodeficiency virus type 1)
Agouron Pharmaceuticals Inc

LigandPNGBDBM3397(2-Butanol deriv. 4 | N-tert-butyl-2-(3-{[2-(tert-b...)
Show SMILES CC(C)(C)NC(=O)c1ccccc1CC(O)CSc1ccccc1C(=O)NC(C)(C)C
Show InChI InChI=1S/C25H34N2O3S/c1-24(2,3)26-22(29)19-12-8-7-11-17(19)15-18(28)16-31-21-14-10-9-13-20(21)23(30)27-25(4,5)6/h7-14,18,28H,15-16H2,1-6H3,(H,26,29)(H,27,30)
Affinity DataKi:  8.30E+4nM ΔG°:  -24.2kJ/molepH: 5.6 T: 2°CAssay Description:Protease activity was measured by continuous chromogenic assay. The chromogenic peptide His-Lys-Ala-Arg-Val-Leu- (p-NO2-Phe)-Glu-Ala-Nleu-Ser (Bache...More data for this Ligand-Target Pair
TargetDimer of Gag-Pol polyprotein [489-587](Human immunodeficiency virus type 1)
Agouron Pharmaceuticals Inc

LigandPNGBDBM3396(2-Butanol deriv. 3 | N-tert-Butyl-2-{3-[[2-[(2,2-d...)
Show SMILES CC(C)(C)NC(=O)c1ccccc1CC(O)CSc1ccccc1NC(=O)C(C)(C)C
Show InChI InChI=1S/C25H34N2O3S/c1-24(2,3)23(30)26-20-13-9-10-14-21(20)31-16-18(28)15-17-11-7-8-12-19(17)22(29)27-25(4,5)6/h7-14,18,28H,15-16H2,1-6H3,(H,26,30)(H,27,29)
Affinity DataKi: >1.00E+5nM ΔG°: >-23.7kJ/molepH: 5.6 T: 2°CAssay Description:Protease activity was measured by continuous chromogenic assay. The chromogenic peptide His-Lys-Ala-Arg-Val-Leu- (p-NO2-Phe)-Glu-Ala-Nleu-Ser (Bache...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid