Compile Data Set for Download or QSAR

Found 20 hits Enz. Inhib. hit(s) with all data for entry = 444   

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)	BDBM2575 (3-[(2-tert-butylphenyl)sulfanyl]-4-hydroxy-6-(3-me...) Show SMILES Cc1cccc(c1)-c1cc(O)c(Sc2ccccc2C(C)(C)C)c(=O)o1 Show InChI InChI=1S/C22H22O3S/c1-14-8-7-9-15(12-14)18-13-17(23)20(21(24)25-18)26-19-11-6-5-10-16(19)22(2,3)4/h5-13,23H,1-4H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	7	n/a	n/a	n/a	n/a	4.7	37
Parke-Davis Pharmaceutical Research					Assay 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)...				Bioorg Med Chem 4: 1401-10 (1996) Article DOI: 10.1016/j.bmcl.2004.12.068 BindingDB Entry DOI: 10.7270/Q2PZ571Q
					More data for this Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM2574 (3-[(2-tert-butylphenyl)sulfanyl]-4-hydroxy-6-pheny...) Show SMILES CC(C)(C)c1ccccc1Sc1c(O)cc(oc1=O)-c1ccccc1 Show InChI InChI=1S/C21H20O3S/c1-21(2,3)15-11-7-8-12-18(15)25-19-16(22)13-17(24-20(19)23)14-9-5-4-6-10-14/h4-13,22H,1-3H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	17	n/a	n/a	n/a	n/a	4.7	37
Parke-Davis Pharmaceutical Research					Assay 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)...				Bioorg Med Chem 4: 1401-10 (1996) Article DOI: 10.1016/j.bmcl.2004.12.068 BindingDB Entry DOI: 10.7270/Q2PZ571Q
					More data for this Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM2571 (4-hydroxy-6-phenyl-3-{[2-(propan-2-yl)phenyl]sulfa...) Show SMILES CC(C)c1ccccc1Sc1c(O)cc(oc1=O)-c1ccccc1 Show InChI InChI=1S/C20H18O3S/c1-13(2)15-10-6-7-11-18(15)24-19-16(21)12-17(23-20(19)22)14-8-4-3-5-9-14/h3-13,21H,1-2H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	37	n/a	n/a	n/a	n/a	4.7	37
Parke-Davis Pharmaceutical Research					Assay 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)...				Bioorg Med Chem 4: 1401-10 (1996) Article DOI: 10.1016/j.bmcl.2004.12.068 BindingDB Entry DOI: 10.7270/Q2PZ571Q
					More data for this Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM2572 (2-(4-{4-hydroxy-2-oxo-3-[(2-phenylethyl)sulfanyl]-...) Show SMILES OC(=O)COc1ccc(cc1)-c1cc(O)c(SCCc2ccccc2)c(=O)o1 Show InChI InChI=1S/C21H18O6S/c22-17-12-18(15-6-8-16(9-7-15)26-13-19(23)24)27-21(25)20(17)28-11-10-14-4-2-1-3-5-14/h1-9,12,22H,10-11,13H2,(H,23,24)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	160	n/a	n/a	n/a	n/a	4.7	37
Parke-Davis Pharmaceutical Research					Assay 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)...				Bioorg Med Chem 4: 1401-10 (1996) Article DOI: 10.1016/j.bmcl.2004.12.068 BindingDB Entry DOI: 10.7270/Q2PZ571Q
					More data for this Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM2497 ((+/-)-4-Hydroxy-3-[3-methyl-1-(phenylthio)butyl]-6...) Show SMILES CC(C)CC(Sc1ccccc1)c1c(O)cc(oc1=O)-c1ccccc1 Show InChI InChI=1S/C22H22O3S/c1-15(2)13-20(26-17-11-7-4-8-12-17)21-18(23)14-19(25-22(21)24)16-9-5-3-6-10-16/h3-12,14-15,20,23H,13H2,1-2H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	410	n/a	n/a	n/a	n/a	4.7	37
Parke-Davis Pharmaceutical Research					Assay 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)...				Bioorg Med Chem 4: 1401-10 (1996) Article DOI: 10.1016/j.bmcl.2004.12.068 BindingDB Entry DOI: 10.7270/Q2PZ571Q
					More data for this Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM2573 (4-hydroxy-3-[(2-methylphenyl)sulfanyl]-6-phenyl-2H...) Show SMILES Cc1ccccc1Sc1c(O)cc(oc1=O)-c1ccccc1 Show InChI InChI=1S/C18H14O3S/c1-12-7-5-6-10-16(12)22-17-14(19)11-15(21-18(17)20)13-8-3-2-4-9-13/h2-11,19H,1H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	420	n/a	n/a	n/a	n/a	4.7	37
Parke-Davis Pharmaceutical Research					Assay 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)...				Bioorg Med Chem 4: 1401-10 (1996) Article DOI: 10.1016/j.bmcl.2004.12.068 BindingDB Entry DOI: 10.7270/Q2PZ571Q
					More data for this Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM2500 ((+/-)-4-Hydroxy-6-phenyl-3-[phenyl[(phenylmethyl)t...) Show SMILES Oc1cc(oc(=O)c1C(SCc1ccccc1)c1ccccc1)-c1ccccc1 Show InChI InChI=1S/C25H20O3S/c26-21-16-22(19-12-6-2-7-13-19)28-25(27)23(21)24(20-14-8-3-9-15-20)29-17-18-10-4-1-5-11-18/h1-16,24,26H,17H2	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	480	n/a	n/a	n/a	n/a	4.7	37
Parke-Davis Pharmaceutical Research					Assay 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)...				Bioorg Med Chem 4: 1401-10 (1996) Article DOI: 10.1016/j.bmcl.2004.12.068 BindingDB Entry DOI: 10.7270/Q2PZ571Q
					More data for this Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM2570 (4-hydroxy-6-(4-hydroxyphenyl)-3-[(2-phenylethyl)su...) Show SMILES Oc1ccc(cc1)-c1cc(O)c(SCCc2ccccc2)c(=O)o1 Show InChI InChI=1S/C19H16O4S/c20-15-8-6-14(7-9-15)17-12-16(21)18(19(22)23-17)24-11-10-13-4-2-1-3-5-13/h1-9,12,20-21H,10-11H2	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	520	n/a	n/a	n/a	n/a	4.7	37
Parke-Davis Pharmaceutical Research					Assay 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)...				Bioorg Med Chem 4: 1401-10 (1996) Article DOI: 10.1016/j.bmcl.2004.12.068 BindingDB Entry DOI: 10.7270/Q2PZ571Q
					More data for this Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM2571 (4-hydroxy-6-phenyl-3-{[2-(propan-2-yl)phenyl]sulfa...) Show SMILES CC(C)c1ccccc1Sc1c(O)cc(oc1=O)-c1ccccc1 Show InChI InChI=1S/C20H18O3S/c1-13(2)15-10-6-7-11-18(15)24-19-16(21)12-17(23-20(19)22)14-8-4-3-5-9-14/h3-13,21H,1-2H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	690	n/a	n/a	n/a	n/a	6.2	37
Parke-Davis Pharmaceutical Research					Assay 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)...				Bioorg Med Chem 4: 1401-10 (1996) Article DOI: 10.1016/j.bmcl.2004.12.068 BindingDB Entry DOI: 10.7270/Q2PZ571Q
					More data for this Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM2494 ((+/-)-4-Hydroxy.6-phenyl-3-[phenyl(phenylthio)meth...) Show SMILES Oc1cc(oc(=O)c1C(Sc1ccccc1)c1ccccc1)-c1ccccc1 Show InChI InChI=1S/C24H18O3S/c25-20-16-21(17-10-4-1-5-11-17)27-24(26)22(20)23(18-12-6-2-7-13-18)28-19-14-8-3-9-15-19/h1-16,23,25H	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	780	n/a	n/a	n/a	n/a	4.7	37
Parke-Davis Pharmaceutical Research					Assay 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)...				Bioorg Med Chem 4: 1401-10 (1996) Article DOI: 10.1016/j.bmcl.2004.12.068 BindingDB Entry DOI: 10.7270/Q2PZ571Q
					More data for this Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM2569 (4-hydroxy-6-phenyl-3-[(2-phenylethyl)sulfanyl]-2H-...) Show SMILES Oc1cc(oc(=O)c1SCCc1ccccc1)-c1ccccc1 Show InChI InChI=1S/C19H16O3S/c20-16-13-17(15-9-5-2-6-10-15)22-19(21)18(16)23-12-11-14-7-3-1-4-8-14/h1-10,13,20H,11-12H2	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.30E+3	n/a	n/a	n/a	n/a	4.7	37
Parke-Davis Pharmaceutical Research					Assay 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)...				Bioorg Med Chem 4: 1401-10 (1996) Article DOI: 10.1016/j.bmcl.2004.12.068 BindingDB Entry DOI: 10.7270/Q2PZ571Q
					More data for this Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM2568 (3-(benzylsulfanyl)-4-hydroxy-6-phenyl-2H-pyran-2-o...) Show SMILES Oc1cc(oc(=O)c1SCc1ccccc1)-c1ccccc1 Show InChI InChI=1S/C18H14O3S/c19-15-11-16(14-9-5-2-6-10-14)21-18(20)17(15)22-12-13-7-3-1-4-8-13/h1-11,19H,12H2	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.70E+3	n/a	n/a	n/a	n/a	4.7	37
Parke-Davis Pharmaceutical Research					Assay 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)...				Bioorg Med Chem 4: 1401-10 (1996) Article DOI: 10.1016/j.bmcl.2004.12.068 BindingDB Entry DOI: 10.7270/Q2PZ571Q
					More data for this Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM973 (4-hydroxy-3-(3-phenoxypropyl)-2H-chromen-2-one | P...) Show SMILES Oc1c(CCCOc2ccccc2)c(=O)oc2ccccc12 Show InChI InChI=1S/C18H16O4/c19-17-14-9-4-5-11-16(14)22-18(20)15(17)10-6-12-21-13-7-2-1-3-8-13/h1-5,7-9,11,19H,6,10,12H2	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.30E+3	n/a	n/a	n/a	n/a	4.7	37
Parke-Davis Pharmaceutical Research					Assay 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)...				Bioorg Med Chem 4: 1401-10 (1996) Article DOI: 10.1016/j.bmcl.2004.12.068 BindingDB Entry DOI: 10.7270/Q2PZ571Q
					More data for this Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM2567 (4-hydroxy-6-phenyl-3-(phenylsulfanyl)-2H-pyran-2-o...) Show SMILES Oc1cc(oc(=O)c1Sc1ccccc1)-c1ccccc1 Show InChI InChI=1S/C17H12O3S/c18-14-11-15(12-7-3-1-4-8-12)20-17(19)16(14)21-13-9-5-2-6-10-13/h1-11,18H	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	3.00E+3	n/a	n/a	n/a	n/a	4.7	37
Parke-Davis Pharmaceutical Research					Assay 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)...				Bioorg Med Chem 4: 1401-10 (1996) Article DOI: 10.1016/j.bmcl.2004.12.068 BindingDB Entry DOI: 10.7270/Q2PZ571Q
					More data for this Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM2560 (2-(4-chlorophenyl)-7-hydroxyquinoline-4-carboxylic...) Show SMILES OC(=O)c1cc(nc2cc(O)ccc12)-c1ccc(Cl)cc1 Show InChI InChI=1S/C16H10ClNO3/c17-10-3-1-9(2-4-10)14-8-13(16(20)21)12-6-5-11(19)7-15(12)18-14/h1-8,19H,(H,20,21)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	6.90E+3	n/a	n/a	n/a	n/a	4.7	37
Parke-Davis Pharmaceutical Research					Assay 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)...				Bioorg Med Chem 4: 1401-10 (1996) Article DOI: 10.1016/j.bmcl.2004.12.068 BindingDB Entry DOI: 10.7270/Q2PZ571Q
					More data for this Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM2561 (2-[(2,5-dichlorophenyl)carbonyl]-4,5-dihydroxybenz...) Show SMILES OC(=O)c1cc(O)c(O)cc1C(=O)c1cc(Cl)ccc1Cl Show InChI InChI=1S/C14H8Cl2O5/c15-6-1-2-10(16)9(3-6)13(19)7-4-11(17)12(18)5-8(7)14(20)21/h1-5,17-18H,(H,20,21)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	8.10E+3	n/a	n/a	n/a	n/a	4.7	37
Parke-Davis Pharmaceutical Research					Assay 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)...				Bioorg Med Chem 4: 1401-10 (1996) Article DOI: 10.1016/j.bmcl.2004.12.068 BindingDB Entry DOI: 10.7270/Q2PZ571Q
					More data for this Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM2562 (2-[2-(2-{4-[3-(4-bromophenyl)propanoyl]phenyl}acet...) Show SMILES OC(=O)c1ccccc1-c1ccccc1C(=O)Cc1ccc(cc1)C(=O)CCc1ccc(Br)cc1 Show InChI InChI=1S/C30H23BrO4/c31-23-16-11-20(12-17-23)13-18-28(32)22-14-9-21(10-15-22)19-29(33)26-7-3-1-5-24(26)25-6-2-4-8-27(25)30(34)35/h1-12,14-17H,13,18-19H2,(H,34,35)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.90E+4	n/a	n/a	n/a	n/a	4.7	37
Parke-Davis Pharmaceutical Research					Assay 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)...				Bioorg Med Chem 4: 1401-10 (1996) Article DOI: 10.1016/j.bmcl.2004.12.068 BindingDB Entry DOI: 10.7270/Q2PZ571Q
					More data for this Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM2564 (2-(3,4-dihydroxy-5-oxo-2,5-dihydrofuran-2-yl)-2-hy...) Show SMILES OC(COC(=O)CCCCC1CCCCC1)C1OC(=O)C(O)C1=O Show InChI InChI=1S/C17H26O7/c18-12(16-14(20)15(21)17(22)24-16)10-23-13(19)9-5-4-8-11-6-2-1-3-7-11/h11-12,15-16,18,21H,1-10H2	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.90E+4	n/a	n/a	n/a	n/a	4.7	37
Parke-Davis Pharmaceutical Research					Assay 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)...				Bioorg Med Chem 4: 1401-10 (1996) Article DOI: 10.1016/j.bmcl.2004.12.068 BindingDB Entry DOI: 10.7270/Q2PZ571Q
					More data for this Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM2563 (5-[(3-chlorophenyl)methyl]-2,3-dihydro-1H-pyrazol-...) Show SMILES Clc1cccc(Cc2cc(=O)[nH][nH]2)c1 Show InChI InChI=1S/C10H9ClN2O/c11-8-3-1-2-7(4-8)5-9-6-10(14)13-12-9/h1-4,6H,5H2,(H2,12,13,14)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Patents	Article PubMed	n/a	n/a	2.90E+4	n/a	n/a	n/a	n/a	4.7	37
Parke-Davis Pharmaceutical Research					Assay 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)...				Bioorg Med Chem 4: 1401-10 (1996) Article DOI: 10.1016/j.bmcl.2004.12.068 BindingDB Entry DOI: 10.7270/Q2PZ571Q
					More data for this Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM2566 (3-benzyl-4-hydroxy-2H-chromen-2-one | 4-hydroxy-co...) Show SMILES Oc1c(Cc2ccccc2)c(=O)oc2ccccc12 Show InChI InChI=1S/C16H12O3/c17-15-12-8-4-5-9-14(12)19-16(18)13(15)10-11-6-2-1-3-7-11/h1-9,17H,10H2	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.20E+5	n/a	n/a	n/a	n/a	4.7	37
Parke-Davis Pharmaceutical Research					Assay 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)...				Bioorg Med Chem 4: 1401-10 (1996) Article DOI: 10.1016/j.bmcl.2004.12.068 BindingDB Entry DOI: 10.7270/Q2PZ571Q
					More data for this Ligand-Target Pair