Compile Data Set for Download or QSAR

Found 11 hits Enz. Inhib. hit(s) with all data for entry = 354   

Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kJ/mole	IC50 nM	Kd nM	EC50/IC50 nM	koff s-1	kon M-1s-1	pH	Temp °C
Dimer of Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM903 (C-terminal inhibitor 1 | methyl (2S)-2-[(2S)-2-[(4...) Show SMILES COC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CC[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)[C@H](C)N)C(C)C)C(C)C |r| Show InChI InChI=1S/C29H47N5O7/c1-16(2)24(28(39)34-25(17(3)4)29(40)41-7)33-23(36)14-13-22(35)21(15-20-11-9-8-10-12-20)32-27(38)19(6)31-26(37)18(5)30/h8-12,16-19,21-22,24-25,35H,13-15,30H2,1-7H3,(H,31,37)(H,32,38)(H,33,36)(H,34,39)/t18-,19-,21-,22-,24-,25-/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase MCE KEGG MMDB PC cid PC sid PDB UniChem Similars	Article PubMed	18	-46.0	n/a	n/a	n/a	n/a	n/a	5.5	37
Agouron Pharmaceuticals, Inc.					Assay 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...				J Med Chem 37: 2274-84 (1994) Article DOI: 10.1021/jm00041a005 BindingDB Entry DOI: 10.7270/Q29021XP
					More data for this Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM908 ((2S)-N-[(2S,3S)-3-hydroxy-5-({1H-indol-2-yl[3-(tri...) Show SMILES NC(=O)C[C@H](NC(=O)c1ccc2ccccc2n1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CCC(=O)NC(c1cc2ccccc2[nH]1)c1cccc(c1)C(F)(F)F |r| Show InChI InChI=1S/C42H39F3N6O5/c43-42(44,45)29-14-8-13-28(22-29)39(34-23-27-12-5-7-16-31(27)48-34)51-38(54)20-19-36(52)33(21-25-9-2-1-3-10-25)49-41(56)35(24-37(46)53)50-40(55)32-18-17-26-11-4-6-15-30(26)47-32/h1-18,22-23,33,35-36,39,48,52H,19-21,24H2,(H2,46,53)(H,49,56)(H,50,55)(H,51,54)/t33-,35-,36-,39?/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	33	-44.4	n/a	n/a	n/a	n/a	n/a	5.5	37
Agouron Pharmaceuticals, Inc.					Assay 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...				J Med Chem 37: 2274-84 (1994) Article DOI: 10.1021/jm00041a005 BindingDB Entry DOI: 10.7270/Q29021XP
					More data for this Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM909 ((2S)-N-[(2S,3S)-3-hydroxy-5-{[1H-indol-2-yl(3-meth...) Show SMILES Cc1cccc(c1)C(NC(=O)CC[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1)c1cc2ccccc2[nH]1 |r| Show InChI InChI=1S/C42H42N6O5/c1-26-10-9-15-30(22-26)40(35-24-29-14-6-8-17-32(29)45-35)48-39(51)21-20-37(49)34(23-27-11-3-2-4-12-27)46-42(53)36(25-38(43)50)47-41(52)33-19-18-28-13-5-7-16-31(28)44-33/h2-19,22,24,34,36-37,40,45,49H,20-21,23,25H2,1H3,(H2,43,50)(H,46,53)(H,47,52)(H,48,51)/t34-,36-,37-,40?/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	39	-44.0	n/a	n/a	n/a	n/a	n/a	5.5	37
Agouron Pharmaceuticals, Inc.					Assay 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...				J Med Chem 37: 2274-84 (1994) Article DOI: 10.1021/jm00041a005 BindingDB Entry DOI: 10.7270/Q29021XP
					More data for this Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM907 ((2S)-N-[(2S,3S)-3-hydroxy-5-{[1H-indol-2-yl(phenyl...) Show SMILES NC(=O)C[C@H](NC(=O)c1ccc2ccccc2n1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CCC(=O)NC(c1cc2ccccc2[nH]1)c1ccccc1 |r| Show InChI InChI=1S/C41H40N6O5/c42-37(49)25-35(46-40(51)32-20-19-27-13-7-9-17-30(27)43-32)41(52)45-33(23-26-11-3-1-4-12-26)36(48)21-22-38(50)47-39(28-14-5-2-6-15-28)34-24-29-16-8-10-18-31(29)44-34/h1-20,24,33,35-36,39,44,48H,21-23,25H2,(H2,42,49)(H,45,52)(H,46,51)(H,47,50)/t33-,35-,36-,39?/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	43	-43.7	n/a	n/a	n/a	n/a	n/a	5.5	37
Agouron Pharmaceuticals, Inc.					Assay 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...				J Med Chem 37: 2274-84 (1994) Article DOI: 10.1021/jm00041a005 BindingDB Entry DOI: 10.7270/Q29021XP
					More data for this Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM910 ((2S)-N-[(2S,3S)-5-{[cyclohexyl(1H-indol-2-yl)methy...) Show SMILES NC(=O)C[C@H](NC(=O)c1ccc2ccccc2n1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CCC(=O)NC(C1CCCCC1)c1cc2ccccc2[nH]1 |r| Show InChI InChI=1S/C41H46N6O5/c42-37(49)25-35(46-40(51)32-20-19-27-13-7-9-17-30(27)43-32)41(52)45-33(23-26-11-3-1-4-12-26)36(48)21-22-38(50)47-39(28-14-5-2-6-15-28)34-24-29-16-8-10-18-31(29)44-34/h1,3-4,7-13,16-20,24,28,33,35-36,39,44,48H,2,5-6,14-15,21-23,25H2,(H2,42,49)(H,45,52)(H,46,51)(H,47,50)/t33-,35-,36-,39?/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	180	-40.0	n/a	n/a	n/a	n/a	n/a	5.5	37
Agouron Pharmaceuticals, Inc.					Assay 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...				J Med Chem 37: 2274-84 (1994) Article DOI: 10.1021/jm00041a005 BindingDB Entry DOI: 10.7270/Q29021XP
					More data for this Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM905 ((4S,5S)-5-[(2S)-2-[(2S)-2-aminopropanamido]propana...) Show SMILES C[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CCC(=O)NC(c1cc2ccccc2[nH]1)c1ccccc1 |r| Show InChI InChI=1S/C33H39N5O4/c1-21(34)32(41)35-22(2)33(42)37-27(19-23-11-5-3-6-12-23)29(39)17-18-30(40)38-31(24-13-7-4-8-14-24)28-20-25-15-9-10-16-26(25)36-28/h3-16,20-22,27,29,31,36,39H,17-19,34H2,1-2H3,(H,35,41)(H,37,42)(H,38,40)/t21-,22-,27-,29-,31?/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL KEGG PC cid PC sid UniChem Similars	Article PubMed	200	-39.8	n/a	n/a	n/a	n/a	n/a	5.5	37
Agouron Pharmaceuticals, Inc.					Assay 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...				J Med Chem 37: 2274-84 (1994) Article DOI: 10.1021/jm00041a005 BindingDB Entry DOI: 10.7270/Q29021XP
					More data for this Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM911 ((2S)-N-[(2S,3S)-5-{[1H-1,3-benzodiazol-2-yl(phenyl...) Show SMILES NC(=O)C[C@H](NC(=O)c1ccc2ccccc2n1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CCC(=O)NC(c1nc2ccccc2[nH]1)c1ccccc1 |r| Show InChI InChI=1S/C40H39N7O5/c41-35(49)24-33(46-39(51)31-20-19-26-13-7-8-16-28(26)42-31)40(52)45-32(23-25-11-3-1-4-12-25)34(48)21-22-36(50)47-37(27-14-5-2-6-15-27)38-43-29-17-9-10-18-30(29)44-38/h1-20,32-34,37,48H,21-24H2,(H2,41,49)(H,43,44)(H,45,52)(H,46,51)(H,47,50)/t32-,33-,34-,37?/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	480	-37.5	n/a	n/a	n/a	n/a	n/a	5.5	37
Agouron Pharmaceuticals, Inc.					Assay 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...				J Med Chem 37: 2274-84 (1994) Article DOI: 10.1021/jm00041a005 BindingDB Entry DOI: 10.7270/Q29021XP
					More data for this Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM913 ((2S)-N-[(2S,3S,5R)-5-benzyl-3-hydroxy-5-{[1H-indol...) Show SMILES NC(=O)C[C@H](NC(=O)c1ccc2ccccc2n1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)NC(c1cc2ccccc2[nH]1)c1ccccc1 |r| Show InChI InChI=1S/C48H46N6O5/c49-44(56)30-42(53-47(58)39-25-24-33-18-10-12-22-37(33)50-39)48(59)52-40(27-32-16-6-2-7-17-32)43(55)29-36(26-31-14-4-1-5-15-31)46(57)54-45(34-19-8-3-9-20-34)41-28-35-21-11-13-23-38(35)51-41/h1-25,28,36,40,42-43,45,51,55H,26-27,29-30H2,(H2,49,56)(H,52,59)(H,53,58)(H,54,57)/t36-,40+,42+,43+,45?/m1/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	1.28E+3	-35.0	n/a	n/a	n/a	n/a	n/a	5.5	37
Agouron Pharmaceuticals, Inc.					Assay 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...				J Med Chem 37: 2274-84 (1994) Article DOI: 10.1021/jm00041a005 BindingDB Entry DOI: 10.7270/Q29021XP
					More data for this Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM904 ((4S,5S)-5-[(2S)-2-[(2S)-2-aminopropanamido]propana...) Show SMILES C[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CCC(=O)NC(c1ccccc1)c1ccccc1 |r| Show InChI InChI=1S/C31H38N4O4/c1-21(32)30(38)33-22(2)31(39)34-26(20-23-12-6-3-7-13-23)27(36)18-19-28(37)35-29(24-14-8-4-9-15-24)25-16-10-5-11-17-25/h3-17,21-22,26-27,29,36H,18-20,32H2,1-2H3,(H,33,38)(H,34,39)(H,35,37)/t21-,22-,26-,27-/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL KEGG PC cid PC sid UniChem Similars	Article PubMed	1.67E+3	-34.3	n/a	n/a	n/a	n/a	n/a	5.5	37
Agouron Pharmaceuticals, Inc.					Assay 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...				J Med Chem 37: 2274-84 (1994) Article DOI: 10.1021/jm00041a005 BindingDB Entry DOI: 10.7270/Q29021XP
					More data for this Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM912 ((3S,4S)-3-hydroxy-4-[(2S)-2-[(3S,4S)-3-hydroxy-6-m...) Show SMILES CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CC(C)C)C(C)C)C(C)C)[C@@H](O)CC(O)=O |r| Show InChI InChI=1S/C34H63N5O9/c1-17(2)12-23(37-33(47)31(21(9)10)39-34(48)30(20(7)8)38-27(42)14-19(5)6)25(40)15-28(43)35-22(11)32(46)36-24(13-18(3)4)26(41)16-29(44)45/h17-26,30-31,40-41H,12-16H2,1-11H3,(H,35,43)(H,36,46)(H,37,47)(H,38,42)(H,39,48)(H,44,45)/t22-,23-,24-,25-,26-,30-,31-/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	3.10E+3	-32.7	n/a	n/a	n/a	n/a	n/a	5.5	37
Agouron Pharmaceuticals, Inc.					Assay 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...				J Med Chem 37: 2274-84 (1994) Article DOI: 10.1021/jm00041a005 BindingDB Entry DOI: 10.7270/Q29021XP
					More data for this Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM906 ((4S,5S)-5-[(2S)-2-[(2S)-2-aminopropanamido]propana...) Show SMILES C[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CCC(=O)NC(c1nc2ccccc2[nH]1)c1ccccc1 |r| Show InChI InChI=1S/C32H38N6O4/c1-20(33)31(41)34-21(2)32(42)37-26(19-22-11-5-3-6-12-22)27(39)17-18-28(40)38-29(23-13-7-4-8-14-23)30-35-24-15-9-10-16-25(24)36-30/h3-16,20-21,26-27,29,39H,17-19,33H2,1-2H3,(H,34,41)(H,35,36)(H,37,42)(H,38,40)/t20-,21-,26-,27-,29?/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL KEGG PC cid PC sid UniChem	Article PubMed	5.37E+3	-31.3	n/a	n/a	n/a	n/a	n/a	5.5	37
Agouron Pharmaceuticals, Inc.					Assay 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...				J Med Chem 37: 2274-84 (1994) Article DOI: 10.1021/jm00041a005 BindingDB Entry DOI: 10.7270/Q29021XP
					More data for this Ligand-Target Pair