Compile Data Set for Download or QSAR

Found 2338 hits with Last Name = 'lunney' and Initial = 'e'   

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)	BDBM472 (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 |r| 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	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.0300	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Parke-Davis Pharmaceutical Research					Assay Description Sensitivity of HIV-1 protease activity to protease inhibitors was determined by a peptide substrate cleavage assay. Protease products were analyzed o...				J Med Chem 43: 843-58 (2000) Article DOI: 10.1021/jm990281p BindingDB Entry DOI: 10.7270/Q21N7Z9R
					More data for this Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM430 (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	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	0.0300	-62.5	n/a	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 7: 2775-800 (1999) Article DOI: 10.1016/s0968-0896(99)00215-1 BindingDB Entry DOI: 10.7270/Q21C1V2B
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM50409174 (CHEMBL169119) Show SMILES COC1=C(Sc2cc(C)c(O)cc2C(C)(C)C)C(=O)OC(CCc2ccc(O)cc2)(C1)C(C)C |c:2| Show InChI InChI=1S/C28H36O5S/c1-17(2)28(13-12-19-8-10-20(29)11-9-19)16-23(32-7)25(26(31)33-28)34-24-14-18(3)22(30)15-21(24)27(4,5)6/h8-11,14-15,17,29-30H,12-13,16H2,1-7H3	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.0300	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Parke-Davis Pharmaceutical Research					Assay Description Tested for binding affinity against HIV protease				J Med Chem 43: 843-58 (2000) Article DOI: 10.1021/jm990281p BindingDB Entry DOI: 10.7270/Q21N7Z9R
					More data for this Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM430 (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	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	0.0300	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Parke-Davis Pharmaceutical Research					Assay Description Sensitivity of HIV-1 protease activity to protease inhibitors was determined by a peptide substrate cleavage assay. Protease products were analyzed o...				J Med Chem 43: 843-58 (2000) Article DOI: 10.1021/jm990281p BindingDB Entry DOI: 10.7270/Q21N7Z9R
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM472 (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 |r| 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	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.0300	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Parke-Davis Pharmaceutical Research					Assay Description Tested for binding affinity against HIV protease				J Med Chem 43: 843-58 (2000) Article DOI: 10.1021/jm990281p BindingDB Entry DOI: 10.7270/Q21N7Z9R
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM465 ((6S)-3-[(4-amino-2-tert-butyl-5-methylphenyl)sulfa...) Show SMILES CC(C)[C@]1(CCc2ccc(O)cc2)CC(=O)C(Sc2cc(C)c(N)cc2C(C)(C)C)C(=O)O1 |r| Show InChI InChI=1S/C27H35NO4S/c1-16(2)27(12-11-18-7-9-19(29)10-8-18)15-22(30)24(25(31)32-27)33-23-13-17(3)21(28)14-20(23)26(4,5)6/h7-10,13-14,16,24,29H,11-12,15,28H2,1-6H3/t24?,27-/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	0.0700	n/a	n/a	n/a	n/a	n/a	n/a	6.2	n/a
Warner-Lambert Company Curated by ChEMBL					Assay Description Binding affinity of the compound towards HIV protease was determined				Bioorg Med Chem Lett 9: 1481-6 (1999) BindingDB Entry DOI: 10.7270/Q2668CC2
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM465 ((6S)-3-[(4-amino-2-tert-butyl-5-methylphenyl)sulfa...) Show SMILES CC(C)[C@]1(CCc2ccc(O)cc2)CC(=O)C(Sc2cc(C)c(N)cc2C(C)(C)C)C(=O)O1 |r| Show InChI InChI=1S/C27H35NO4S/c1-16(2)27(12-11-18-7-9-19(29)10-8-18)15-22(30)24(25(31)32-27)33-23-13-17(3)21(28)14-20(23)26(4,5)6/h7-10,13-14,16,24,29H,11-12,15,28H2,1-6H3/t24?,27-/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	0.0700	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Warner-Lambert Company Curated by ChEMBL					Assay Description Binding affinity of the compound towards HIV protease was determined				Bioorg Med Chem Lett 9: 1481-6 (1999) BindingDB Entry DOI: 10.7270/Q2668CC2
					More data for this Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM465 ((6S)-3-[(4-amino-2-tert-butyl-5-methylphenyl)sulfa...) Show SMILES CC(C)[C@]1(CCc2ccc(O)cc2)CC(=O)C(Sc2cc(C)c(N)cc2C(C)(C)C)C(=O)O1 |r| Show InChI InChI=1S/C27H35NO4S/c1-16(2)27(12-11-18-7-9-19(29)10-8-18)15-22(30)24(25(31)32-27)33-23-13-17(3)21(28)14-20(23)26(4,5)6/h7-10,13-14,16,24,29H,11-12,15,28H2,1-6H3/t24?,27-/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.0700	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Parke-Davis Pharmaceutical Research					Assay Description Sensitivity of HIV-1 protease activity to protease inhibitors was determined by a peptide substrate cleavage assay. Protease products were analyzed o...				J Med Chem 43: 843-58 (2000) Article DOI: 10.1021/jm990281p BindingDB Entry DOI: 10.7270/Q21N7Z9R
					More data for this Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM2208 ((6S)-3-{[2-tert-butyl-4-(hydroxymethyl)-5-methylph...) Show SMILES CC(C)[C@]1(CCc2ccccc2)CC(=O)C(Sc2cc(C)c(CO)cc2C(C)(C)C)C(=O)O1 |r| Show InChI InChI=1S/C28H36O4S/c1-18(2)28(13-12-20-10-8-7-9-11-20)16-23(30)25(26(31)32-28)33-24-14-19(3)21(17-29)15-22(24)27(4,5)6/h7-11,14-15,18,25,29H,12-13,16-17H2,1-6H3/t25?,28-/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	0.0900	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
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 7: 2775-800 (1999) Article DOI: 10.1016/s0968-0896(99)00215-1 BindingDB Entry DOI: 10.7270/Q21C1V2B
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM50078088 ((S)-3-(2-tert-Butyl-4-hydroxymethyl-5-methyl-pheny...) Show SMILES CC(C)[C@]1(CCc2ccc(O)cc2)CC(=O)C(Sc2cc(C)c(CO)cc2C(C)(C)C)C(=O)O1 Show InChI InChI=1S/C28H36O5S/c1-17(2)28(12-11-19-7-9-21(30)10-8-19)15-23(31)25(26(32)33-28)34-24-13-18(3)20(16-29)14-22(24)27(4,5)6/h7-10,13-14,17,25,29-30H,11-12,15-16H2,1-6H3/t25?,28-/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	0.0900	n/a	n/a	n/a	n/a	n/a	n/a	6.2	n/a
Warner-Lambert Company Curated by ChEMBL					Assay Description In vitro binding affinity of the compound against HIV protease at pH 6.2 was determined				Bioorg Med Chem Lett 9: 1481-6 (1999) BindingDB Entry DOI: 10.7270/Q2668CC2
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM50078088 ((S)-3-(2-tert-Butyl-4-hydroxymethyl-5-methyl-pheny...) Show SMILES CC(C)[C@]1(CCc2ccc(O)cc2)CC(=O)C(Sc2cc(C)c(CO)cc2C(C)(C)C)C(=O)O1 Show InChI InChI=1S/C28H36O5S/c1-17(2)28(12-11-19-7-9-21(30)10-8-19)15-23(31)25(26(32)33-28)34-24-13-18(3)20(16-29)14-22(24)27(4,5)6/h7-10,13-14,17,25,29-30H,11-12,15-16H2,1-6H3/t25?,28-/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	0.0900	n/a	n/a	n/a	n/a	n/a	n/a	4.7	n/a
Warner-Lambert Company Curated by ChEMBL					Assay Description Inhibitory activity of the compound was evaluated against human immunodeficiency virus type 1(HIV-1) protease at pH 4.7				Bioorg Med Chem Lett 9: 2019-24 (1999) BindingDB Entry DOI: 10.7270/Q2PZ5814
					More data for this Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM2204 ((3-(2-tert-Butyl-4-hydroxymethyl-5-methyl-phenylsu...) Show SMILES CC(C)[C@]1(CCc2ccc(O)cc2)CC(=O)C(Sc2cc(C)c(CO)cc2C(C)(C)C)C(=O)O1 |r| Show InChI InChI=1S/C28H36O5S/c1-17(2)28(12-11-19-7-9-21(30)10-8-19)15-23(31)25(26(32)33-28)34-24-13-18(3)20(16-29)14-22(24)27(4,5)6/h7-10,13-14,17,25,29-30H,11-12,15-16H2,1-6H3/t25?,28-/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	0.0900	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
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 7: 2775-800 (1999) Article DOI: 10.1016/s0968-0896(99)00215-1 BindingDB Entry DOI: 10.7270/Q21C1V2B
					More data for this Ligand-Target Pair
Cathepsin D (Homo sapiens (Human))	BDBM50045281 (2-[2-(Morpholine-4-sulfonylamino)-3-phenyl-propion...) Show SMILES CC(C)[C@@H](O)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC=C)NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1 Show InChI InChI=1S/C32H52N4O7S/c1-4-11-26(31(39)34-27(20-24-12-7-5-8-13-24)30(38)22-29(37)23(2)3)33-32(40)28(21-25-14-9-6-10-15-25)35-44(41,42)36-16-18-43-19-17-36/h4,6,9-10,14-15,23-24,26-30,35,37-38H,1,5,7-8,11-13,16-22H2,2-3H3,(H,33,40)(H,34,39)/t26-,27-,28-,29-,30-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	0.100	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Florida Curated by ChEMBL					Assay Description Binding affinity against human cathepsin D				J Med Chem 36: 2614-20 (1993) BindingDB Entry DOI: 10.7270/Q2X0664J
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM50216785 (CHEMBL61756) Show SMILES CC(C)[C@]1(CCc2ccc(O)cc2)CC(=O)C(Sc2sc3ccccc3c2C(C)(C)C)=C(O)O1 |t:33| Show InChI InChI=1S/C28H32O4S2/c1-17(2)28(15-14-18-10-12-19(29)13-11-18)16-21(30)24(25(31)32-28)34-26-23(27(3,4)5)20-8-6-7-9-22(20)33-26/h6-13,17,29,31H,14-16H2,1-5H3/t28-/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	<0.100	n/a	n/a	n/a	n/a	n/a	n/a	4.7	n/a
Warner-Lambert Company Curated by ChEMBL					Assay Description Inhibitory activity of the compound was evaluated against human immunodeficiency virus type 1(HIV-1) protease at pH 6.2				Bioorg Med Chem Lett 9: 2019-24 (1999) BindingDB Entry DOI: 10.7270/Q2PZ5814
					More data for this Ligand-Target Pair
Cathepsin E (Homo sapiens (Human))	BDBM50045284 (2-[2-(Morpholine-4-sulfonylamino)-3-phenyl-propion...) Show SMILES CC[C@H](C)CNC(=O)C(F)(F)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC=C)NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1 Show InChI InChI=1S/C34H53F2N5O7S/c1-4-12-27(38-32(44)29(22-26-15-10-7-11-16-26)40-49(46,47)41-17-19-48-20-18-41)31(43)39-28(21-25-13-8-6-9-14-25)30(42)34(35,36)33(45)37-23-24(3)5-2/h4,7,10-11,15-16,24-25,27-30,40,42H,1,5-6,8-9,12-14,17-23H2,2-3H3,(H,37,45)(H,38,44)(H,39,43)/t24-,27-,28-,29-,30+/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	0.100	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Florida Curated by ChEMBL					Assay Description Binding affinity against human cathepsin E				J Med Chem 36: 2614-20 (1993) BindingDB Entry DOI: 10.7270/Q2X0664J
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM50078087 ((S)-6-[2-(4-Amino-phenyl)-ethyl]-3-(2-tert-butyl-4...) Show SMILES CC(C)[C@]1(CCc2ccc(N)cc2)CC(=O)C(Sc2cc(C)c(CO)cc2C(C)(C)C)C(=O)O1 Show InChI InChI=1S/C28H37NO4S/c1-17(2)28(12-11-19-7-9-21(29)10-8-19)15-23(31)25(26(32)33-28)34-24-13-18(3)20(16-30)14-22(24)27(4,5)6/h7-10,13-14,17,25,30H,11-12,15-16,29H2,1-6H3/t25?,28-/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	0.110	n/a	n/a	n/a	n/a	n/a	n/a	6.2	n/a
Warner-Lambert Company Curated by ChEMBL					Assay Description In vitro binding affinity of the compound against HIV protease at pH 6.2 was determined				Bioorg Med Chem Lett 9: 1481-6 (1999) BindingDB Entry DOI: 10.7270/Q2668CC2
					More data for this Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM2206 ((6S)-6-[2-(4-aminophenyl)ethyl]-3-{[2-tert-butyl-4...) Show SMILES CC(C)[C@]1(CCc2ccc(N)cc2)CC(=O)C(Sc2cc(C)c(CO)cc2C(C)(C)C)C(=O)O1 |r| Show InChI InChI=1S/C28H37NO4S/c1-17(2)28(12-11-19-7-9-21(29)10-8-19)15-23(31)25(26(32)33-28)34-24-13-18(3)20(16-30)14-22(24)27(4,5)6/h7-10,13-14,17,25,30H,11-12,15-16,29H2,1-6H3/t25?,28-/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	0.110	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
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 7: 2775-800 (1999) Article DOI: 10.1016/s0968-0896(99)00215-1 BindingDB Entry DOI: 10.7270/Q21C1V2B
					More data for this Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM2533 (3-{[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]...) Show SMILES CC(C)C1(CCc2ccc(O)cc2)CC(=O)C(Sc2cc(C)c(CO)cc2C(C)(C)C)C(=O)O1 Show InChI InChI=1S/C28H36O5S/c1-17(2)28(12-11-19-7-9-21(30)10-8-19)15-23(31)25(26(32)33-28)34-24-13-18(3)20(16-29)14-22(24)27(4,5)6/h7-10,13-14,17,25,29-30H,11-12,15-16H2,1-6H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	0.170	-58.0	n/a	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 7: 2775-800 (1999) Article DOI: 10.1016/s0968-0896(99)00215-1 BindingDB Entry DOI: 10.7270/Q21C1V2B
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM469 (CHEMBL2110206 | Dihydropyran-2-one deriv. 74 | N-(...) Show SMILES CC(C)[C@]1(CCc2ccccc2)CC(=O)C(Sc2cc(C)c(NS(=O)(=O)c3ccc(cc3)C#N)cc2C(C)(C)C)C(=O)O1 |r| Show InChI InChI=1S/C34H38N2O5S2/c1-22(2)34(17-16-24-10-8-7-9-11-24)20-29(37)31(32(38)41-34)42-30-18-23(3)28(19-27(30)33(4,5)6)36-43(39,40)26-14-12-25(21-35)13-15-26/h7-15,18-19,22,31,36H,16-17,20H2,1-6H3/t31?,34-/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.200	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Parke-Davis Pharmaceutical Research					Assay Description Tested for binding affinity against HIV protease				J Med Chem 43: 843-58 (2000) Article DOI: 10.1021/jm990281p BindingDB Entry DOI: 10.7270/Q21N7Z9R
					More data for this Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM469 (CHEMBL2110206 | Dihydropyran-2-one deriv. 74 | N-(...) Show SMILES CC(C)[C@]1(CCc2ccccc2)CC(=O)C(Sc2cc(C)c(NS(=O)(=O)c3ccc(cc3)C#N)cc2C(C)(C)C)C(=O)O1 |r| Show InChI InChI=1S/C34H38N2O5S2/c1-22(2)34(17-16-24-10-8-7-9-11-24)20-29(37)31(32(38)41-34)42-30-18-23(3)28(19-27(30)33(4,5)6)36-43(39,40)26-14-12-25(21-35)13-15-26/h7-15,18-19,22,31,36H,16-17,20H2,1-6H3/t31?,34-/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.200	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Parke-Davis Pharmaceutical Research					Assay Description Sensitivity of HIV-1 protease activity to protease inhibitors was determined by a peptide substrate cleavage assay. Protease products were analyzed o...				J Med Chem 43: 843-58 (2000) Article DOI: 10.1021/jm990281p BindingDB Entry DOI: 10.7270/Q21N7Z9R
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM402 (CHEMBL354027 | Dihydropyran-2-one deriv. 7 | N-[5-...) Show SMILES CC(C)C1(CCc2ccc(O)cc2)CC(=O)C(Sc2cc(C)c(NS(=O)(=O)c3cccc(c3)C#N)cc2C(C)(C)C)C(=O)O1 Show InChI InChI=1S/C34H38N2O6S2/c1-21(2)34(15-14-23-10-12-25(37)13-11-23)19-29(38)31(32(39)42-34)43-30-16-22(3)28(18-27(30)33(4,5)6)36-44(40,41)26-9-7-8-24(17-26)20-35/h7-13,16-18,21,31,36-37H,14-15,19H2,1-6H3	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.210	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Parke-Davis Pharmaceutical Research					Assay Description Tested for binding affinity against HIV protease				J Med Chem 43: 843-58 (2000) Article DOI: 10.1021/jm990281p BindingDB Entry DOI: 10.7270/Q21N7Z9R
					More data for this Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM402 (CHEMBL354027 | Dihydropyran-2-one deriv. 7 | N-[5-...) Show SMILES CC(C)C1(CCc2ccc(O)cc2)CC(=O)C(Sc2cc(C)c(NS(=O)(=O)c3cccc(c3)C#N)cc2C(C)(C)C)C(=O)O1 Show InChI InChI=1S/C34H38N2O6S2/c1-21(2)34(15-14-23-10-12-25(37)13-11-23)19-29(38)31(32(39)42-34)43-30-16-22(3)28(18-27(30)33(4,5)6)36-44(40,41)26-9-7-8-24(17-26)20-35/h7-13,16-18,21,31,36-37H,14-15,19H2,1-6H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.210	-57.5	n/a	n/a	n/a	n/a	n/a	6.2	37
Parke-Davis Pharmaceutical Research					Assay Description Sensitivity of HIV-1 protease activity to protease inhibitors was determined by a peptide substrate cleavage assay. Protease products were analyzed o...				J Med Chem 43: 843-58 (2000) Article DOI: 10.1021/jm990281p BindingDB Entry DOI: 10.7270/Q21N7Z9R
					More data for this Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM470 (CHEMBL2110205 | Dihydropyran-2-one deriv. 75 | N-(...) Show SMILES CC(C)[C@]1(CCc2ccccc2)CC(=O)C(Sc2cc(C)c(NS(=O)(=O)c3ccc(cn3)C(F)(F)F)cc2C(C)(C)C)C(=O)O1 |r| Show InChI InChI=1S/C33H37F3N2O5S2/c1-20(2)32(15-14-22-10-8-7-9-11-22)18-26(39)29(30(40)43-32)44-27-16-21(3)25(17-24(27)31(4,5)6)38-45(41,42)28-13-12-23(19-37-28)33(34,35)36/h7-13,16-17,19-20,29,38H,14-15,18H2,1-6H3/t29?,32-/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.310	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Parke-Davis Pharmaceutical Research					Assay Description Sensitivity of HIV-1 protease activity to protease inhibitors was determined by a peptide substrate cleavage assay. Protease products were analyzed o...				J Med Chem 43: 843-58 (2000) Article DOI: 10.1021/jm990281p BindingDB Entry DOI: 10.7270/Q21N7Z9R
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM467 ((S)-N-(5-tert-Butyl-4-{4-hydroxy-6-[2-(4-hydroxyph...) Show SMILES CC(C)[C@]1(CCc2ccc(O)cc2)CC(=O)C(Sc2cc(C)c(NS(=O)(=O)c3ccc(cn3)C(F)(F)F)cc2C(C)(C)C)C(=O)O1 |r| Show InChI InChI=1S/C33H37F3N2O6S2/c1-19(2)32(14-13-21-7-10-23(39)11-8-21)17-26(40)29(30(41)44-32)45-27-15-20(3)25(16-24(27)31(4,5)6)38-46(42,43)28-12-9-22(18-37-28)33(34,35)36/h7-12,15-16,18-19,29,38-39H,13-14,17H2,1-6H3/t29?,32-/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.390	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Parke-Davis Pharmaceutical Research					Assay Description Tested for binding affinity against HIV protease				J Med Chem 43: 843-58 (2000) Article DOI: 10.1021/jm990281p BindingDB Entry DOI: 10.7270/Q21N7Z9R
					More data for this Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM467 ((S)-N-(5-tert-Butyl-4-{4-hydroxy-6-[2-(4-hydroxyph...) Show SMILES CC(C)[C@]1(CCc2ccc(O)cc2)CC(=O)C(Sc2cc(C)c(NS(=O)(=O)c3ccc(cn3)C(F)(F)F)cc2C(C)(C)C)C(=O)O1 |r| Show InChI InChI=1S/C33H37F3N2O6S2/c1-19(2)32(14-13-21-7-10-23(39)11-8-21)17-26(40)29(30(41)44-32)45-27-15-20(3)25(16-24(27)31(4,5)6)38-46(42,43)28-12-9-22(18-37-28)33(34,35)36/h7-12,15-16,18-19,29,38-39H,13-14,17H2,1-6H3/t29?,32-/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.390	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Parke-Davis Pharmaceutical Research					Assay Description Sensitivity of HIV-1 protease activity to protease inhibitors was determined by a peptide substrate cleavage assay. Protease products were analyzed o...				J Med Chem 43: 843-58 (2000) Article DOI: 10.1021/jm990281p BindingDB Entry DOI: 10.7270/Q21N7Z9R
					More data for this Ligand-Target Pair
Cathepsin D (Homo sapiens (Human))	BDBM50045290 (2-[2-(Morpholine-4-sulfonylamino)-3-phenyl-propion...) Show SMILES CC[C@H](C)CNC(=O)C(F)(F)C(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC=C)NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1 Show InChI InChI=1S/C34H51F2N5O7S/c1-4-12-27(38-32(44)29(22-26-15-10-7-11-16-26)40-49(46,47)41-17-19-48-20-18-41)31(43)39-28(21-25-13-8-6-9-14-25)30(42)34(35,36)33(45)37-23-24(3)5-2/h4,7,10-11,15-16,24-25,27-29,40H,1,5-6,8-9,12-14,17-23H2,2-3H3,(H,37,45)(H,38,44)(H,39,43)/t24-,27-,28-,29-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	0.400	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Florida Curated by ChEMBL					Assay Description Binding affinity against human cathepsin D				J Med Chem 36: 2614-20 (1993) BindingDB Entry DOI: 10.7270/Q2X0664J
					More data for this Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM403 (CHEMBL169391 | Dihydropyran-2-one deriv. 8 | N-[5-...) Show SMILES CC(C)C1(CCc2ccc(O)cc2)CC(=O)C(Sc2cc(C)c(NS(=O)(=O)c3ccc(cc3)C#N)cc2C(C)(C)C)C(=O)O1 Show InChI InChI=1S/C34H38N2O6S2/c1-21(2)34(16-15-23-7-11-25(37)12-8-23)19-29(38)31(32(39)42-34)43-30-17-22(3)28(18-27(30)33(4,5)6)36-44(40,41)26-13-9-24(20-35)10-14-26/h7-14,17-18,21,31,36-37H,15-16,19H2,1-6H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.410	-55.7	2.20	n/a	n/a	n/a	n/a	6.2	37
Parke-Davis Pharmaceutical Research					Assay Description Sensitivity of HIV-1 protease activity to protease inhibitors was determined by a peptide substrate cleavage assay. Protease products were analyzed o...				J Med Chem 43: 843-58 (2000) Article DOI: 10.1021/jm990281p BindingDB Entry DOI: 10.7270/Q21N7Z9R
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM403 (CHEMBL169391 | Dihydropyran-2-one deriv. 8 | N-[5-...) Show SMILES CC(C)C1(CCc2ccc(O)cc2)CC(=O)C(Sc2cc(C)c(NS(=O)(=O)c3ccc(cc3)C#N)cc2C(C)(C)C)C(=O)O1 Show InChI InChI=1S/C34H38N2O6S2/c1-21(2)34(16-15-23-7-11-25(37)12-8-23)19-29(38)31(32(39)42-34)43-30-17-22(3)28(18-27(30)33(4,5)6)36-44(40,41)26-13-9-24(20-35)10-14-26/h7-14,17-18,21,31,36-37H,15-16,19H2,1-6H3	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.410	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Parke-Davis Pharmaceutical Research					Assay Description Tested for binding affinity against HIV protease				J Med Chem 43: 843-58 (2000) Article DOI: 10.1021/jm990281p BindingDB Entry DOI: 10.7270/Q21N7Z9R
					More data for this Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM2536 (6-Alkyl-6-phenethyldihydropyrone 13y | 6-[2-(4-ami...) Show SMILES CC(C)C1(CCc2ccc(N)cc2)CC(=O)C(Sc2cc(C)c(CO)cc2C(C)(C)C)C(=O)O1 Show InChI InChI=1S/C28H37NO4S/c1-17(2)28(12-11-19-7-9-21(29)10-8-19)15-23(31)25(26(32)33-28)34-24-13-18(3)20(16-30)14-22(24)27(4,5)6/h7-10,13-14,17,25,30H,11-12,15-16,29H2,1-6H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.430	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
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 7: 2775-800 (1999) Article DOI: 10.1016/s0968-0896(99)00215-1 BindingDB Entry DOI: 10.7270/Q21C1V2B
					More data for this Ligand-Target Pair
Cathepsin E (Homo sapiens (Human))	BDBM50008139 (2-[2-(Morpholine-4-sulfonylamino)-3-phenyl-propion...) Show SMILES FC(F)(C(=O)NCCN1CCOCC1)C(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC=C)NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1 Show InChI InChI=1S/C35H52F2N6O8S/c1-2-9-28(39-33(46)30(25-27-12-7-4-8-13-27)41-52(48,49)43-18-22-51-23-19-43)32(45)40-29(24-26-10-5-3-6-11-26)31(44)35(36,37)34(47)38-14-15-42-16-20-50-21-17-42/h2,4,7-8,12-13,26,28-30,41H,1,3,5-6,9-11,14-25H2,(H,38,47)(H,39,46)(H,40,45)/t28-,29-,30-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	0.5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Florida Curated by ChEMBL					Assay Description Binding affinity against human cathepsin E				J Med Chem 36: 2614-20 (1993) BindingDB Entry DOI: 10.7270/Q2X0664J
					More data for this Ligand-Target Pair
Cathepsin E (Homo sapiens (Human))	BDBM50045290 (2-[2-(Morpholine-4-sulfonylamino)-3-phenyl-propion...) Show SMILES CC[C@H](C)CNC(=O)C(F)(F)C(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC=C)NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1 Show InChI InChI=1S/C34H51F2N5O7S/c1-4-12-27(38-32(44)29(22-26-15-10-7-11-16-26)40-49(46,47)41-17-19-48-20-18-41)31(43)39-28(21-25-13-8-6-9-14-25)30(42)34(35,36)33(45)37-23-24(3)5-2/h4,7,10-11,15-16,24-25,27-29,40H,1,5-6,8-9,12-14,17-23H2,2-3H3,(H,37,45)(H,38,44)(H,39,43)/t24-,27-,28-,29-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	0.5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Florida Curated by ChEMBL					Assay Description Binding affinity against human cathepsin E				J Med Chem 36: 2614-20 (1993) BindingDB Entry DOI: 10.7270/Q2X0664J
					More data for this Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM398 (CHEMBL287361 | Dihydropyran-2-one deriv. 3 | N-[5-...) Show SMILES CC(C)C1(CCc2ccc(O)cc2)CC(=O)C(Sc2cc(C)c(NS(=O)(=O)c3ccccc3)cc2C(C)(C)C)C(=O)O1 Show InChI InChI=1S/C33H39NO6S2/c1-21(2)33(17-16-23-12-14-24(35)15-13-23)20-28(36)30(31(37)40-33)41-29-18-22(3)27(19-26(29)32(4,5)6)34-42(38,39)25-10-8-7-9-11-25/h7-15,18-19,21,30,34-35H,16-17,20H2,1-6H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.530	-55.1	1.80	n/a	n/a	n/a	n/a	6.2	37
Parke-Davis Pharmaceutical Research					Assay Description Sensitivity of HIV-1 protease activity to protease inhibitors was determined by a peptide substrate cleavage assay. Protease products were analyzed o...				J Med Chem 43: 843-58 (2000) Article DOI: 10.1021/jm990281p BindingDB Entry DOI: 10.7270/Q21N7Z9R
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM398 (CHEMBL287361 | Dihydropyran-2-one deriv. 3 | N-[5-...) Show SMILES CC(C)C1(CCc2ccc(O)cc2)CC(=O)C(Sc2cc(C)c(NS(=O)(=O)c3ccccc3)cc2C(C)(C)C)C(=O)O1 Show InChI InChI=1S/C33H39NO6S2/c1-21(2)33(17-16-23-12-14-24(35)15-13-23)20-28(36)30(31(37)40-33)41-29-18-22(3)27(19-26(29)32(4,5)6)34-42(38,39)25-10-8-7-9-11-25/h7-15,18-19,21,30,34-35H,16-17,20H2,1-6H3	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.530	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Parke-Davis Pharmaceutical Research					Assay Description Tested for binding affinity against HIV protease				J Med Chem 43: 843-58 (2000) Article DOI: 10.1021/jm990281p BindingDB Entry DOI: 10.7270/Q21N7Z9R
					More data for this Ligand-Target Pair
Caspase-1 (Homo sapiens (Human))	BDBM50324937 ((R)-2-((S)-2-isopropyl-4-(2-(naphthalen-1-yl)ethyl...) Show SMILES CC(C)[C@H](CC(=O)NCCc1cccc2ccccc12)C(=O)N[C@@H](CC(O)=O)C=O |r| Show InChI InChI=1S/C23H28N2O5/c1-15(2)20(23(30)25-18(14-26)12-22(28)29)13-21(27)24-11-10-17-8-5-7-16-6-3-4-9-19(16)17/h3-9,14-15,18,20H,10-13H2,1-2H3,(H,24,27)(H,25,30)(H,28,29)/t18-,20-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	0.580	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Inhibition of human ICE				Bioorg Med Chem Lett 20: 5184-90 (2010) Article DOI: 10.1016/j.bmcl.2010.07.004 BindingDB Entry DOI: 10.7270/Q2QZ2B5X
					More data for this Ligand-Target Pair
Cathepsin D (Homo sapiens (Human))	BDBM50045285 (2-[2-(Morpholine-4-sulfonylamino)-3-phenyl-propion...) Show SMILES O[C@@H](C[C@H](O)C1SCCCS1)[C@H](CC1CCCCC1)NC(=O)[C@H](CC=C)NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1 Show InChI InChI=1S/C33H52N4O7S3/c1-2-10-26(34-32(41)28(22-25-13-7-4-8-14-25)36-47(42,43)37-15-17-44-18-16-37)31(40)35-27(21-24-11-5-3-6-12-24)29(38)23-30(39)33-45-19-9-20-46-33/h2,4,7-8,13-14,24,26-30,33,36,38-39H,1,3,5-6,9-12,15-23H2,(H,34,41)(H,35,40)/t26-,27-,28-,29-,30-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	0.600	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Florida Curated by ChEMBL					Assay Description Binding affinity against human cathepsin D				J Med Chem 36: 2614-20 (1993) BindingDB Entry DOI: 10.7270/Q2X0664J
					More data for this Ligand-Target Pair
Caspase-1 (Homo sapiens (Human))	BDBM50199769 ((S)-3-((1S,9S)-9-(isoquinoline-1-carboxamido)-6,10...) Show SMILES OC(=O)C[C@H](NC(=O)[C@@H]1CCCN2N1C(=O)[C@H](CCC2=O)NC(=O)c1nccc2ccccc12)C=O Show InChI InChI=1S/C24H25N5O7/c30-13-15(12-20(32)33)26-22(34)18-6-3-11-28-19(31)8-7-17(24(36)29(18)28)27-23(35)21-16-5-2-1-4-14(16)9-10-25-21/h1-2,4-5,9-10,13,15,17-18H,3,6-8,11-12H2,(H,26,34)(H,27,35)(H,32,33)/t15-,17-,18-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	0.600	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Inhibition of human ICE				Bioorg Med Chem Lett 20: 5184-90 (2010) Article DOI: 10.1016/j.bmcl.2010.07.004 BindingDB Entry DOI: 10.7270/Q2QZ2B5X
					More data for this Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM396 (3-[(4-amino-2-tert-butyl-5-methylphenyl)sulfanyl]-...) Show SMILES CC(C)C1(CCc2ccc(O)cc2)CC(=O)C(Sc2cc(C)c(N)cc2C(C)(C)C)C(=O)O1 Show InChI InChI=1S/C27H35NO4S/c1-16(2)27(12-11-18-7-9-19(29)10-8-18)15-22(30)24(25(31)32-27)33-23-13-17(3)21(28)14-20(23)26(4,5)6/h7-10,13-14,16,24,29H,11-12,15,28H2,1-6H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.670	-54.5	2.70	n/a	n/a	n/a	n/a	6.2	37
Parke-Davis Pharmaceutical Research					Assay Description Sensitivity of HIV-1 protease activity to protease inhibitors was determined by a peptide substrate cleavage assay. Protease products were analyzed o...				J Med Chem 43: 843-58 (2000) Article DOI: 10.1021/jm990281p BindingDB Entry DOI: 10.7270/Q21N7Z9R
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM396 (3-[(4-amino-2-tert-butyl-5-methylphenyl)sulfanyl]-...) Show SMILES CC(C)C1(CCc2ccc(O)cc2)CC(=O)C(Sc2cc(C)c(N)cc2C(C)(C)C)C(=O)O1 Show InChI InChI=1S/C27H35NO4S/c1-16(2)27(12-11-18-7-9-19(29)10-8-18)15-22(30)24(25(31)32-27)33-23-13-17(3)21(28)14-20(23)26(4,5)6/h7-10,13-14,16,24,29H,11-12,15,28H2,1-6H3	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	0.670	n/a	n/a	n/a	n/a	n/a	n/a	6.2	n/a
Warner-Lambert Company Curated by ChEMBL					Assay Description Binding affinity of the compound towards HIV protease was determined				Bioorg Med Chem Lett 9: 1481-6 (1999) BindingDB Entry DOI: 10.7270/Q2668CC2
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM396 (3-[(4-amino-2-tert-butyl-5-methylphenyl)sulfanyl]-...) Show SMILES CC(C)C1(CCc2ccc(O)cc2)CC(=O)C(Sc2cc(C)c(N)cc2C(C)(C)C)C(=O)O1 Show InChI InChI=1S/C27H35NO4S/c1-16(2)27(12-11-18-7-9-19(29)10-8-18)15-22(30)24(25(31)32-27)33-23-13-17(3)21(28)14-20(23)26(4,5)6/h7-10,13-14,16,24,29H,11-12,15,28H2,1-6H3	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.670	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Parke-Davis Pharmaceutical Research					Assay Description Tested for binding affinity against HIV protease				J Med Chem 43: 843-58 (2000) Article DOI: 10.1021/jm990281p BindingDB Entry DOI: 10.7270/Q21N7Z9R
					More data for this Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM464 (5-tert-butyl-4-{[(6R)-4-hydroxy-2-oxo-6-(2-phenyle...) Show SMILES CC(C)C1(CCc2ccccc2)CC(=O)C(Sc2cc(C)c(OS(=O)(=O)c3ccc(cc3)C#N)cc2C(C)(C)C)C(=O)O1 Show InChI InChI=1S/C34H37NO6S2/c1-22(2)34(17-16-24-10-8-7-9-11-24)20-28(36)31(32(37)40-34)42-30-18-23(3)29(19-27(30)33(4,5)6)41-43(38,39)26-14-12-25(21-35)13-15-26/h7-15,18-19,22,31H,16-17,20H2,1-6H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.700	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Parke-Davis Pharmaceutical Research					Assay Description Sensitivity of HIV-1 protease activity to protease inhibitors was determined by a peptide substrate cleavage assay. Protease products were analyzed o...				J Med Chem 43: 843-58 (2000) Article DOI: 10.1021/jm990281p BindingDB Entry DOI: 10.7270/Q21N7Z9R
					More data for this Ligand-Target Pair
Caspase-1 (Homo sapiens (Human))	BDBM10355 ((3S)-3-[(2S)-2-[(2S)-2-[(2S)-2-acetamido-3-(4-hydr...) Show SMILES CC(C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(C)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(O)=O)C=O |r| Show InChI InChI=1S/C23H32N4O8/c1-12(2)20(23(35)24-13(3)21(33)26-16(11-28)10-19(31)32)27-22(34)18(25-14(4)29)9-15-5-7-17(30)8-6-15/h5-8,11-13,16,18,20,30H,9-10H2,1-4H3,(H,24,35)(H,25,29)(H,26,33)(H,27,34)(H,31,32)/t13-,16-,18-,20-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Similars	Article PubMed	0.700	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Inhibition of human ICE				Bioorg Med Chem Lett 20: 5184-90 (2010) Article DOI: 10.1016/j.bmcl.2010.07.004 BindingDB Entry DOI: 10.7270/Q2QZ2B5X
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM464 (5-tert-butyl-4-{[(6R)-4-hydroxy-2-oxo-6-(2-phenyle...) Show SMILES CC(C)C1(CCc2ccccc2)CC(=O)C(Sc2cc(C)c(OS(=O)(=O)c3ccc(cc3)C#N)cc2C(C)(C)C)C(=O)O1 Show InChI InChI=1S/C34H37NO6S2/c1-22(2)34(17-16-24-10-8-7-9-11-24)20-28(36)31(32(37)40-34)42-30-18-23(3)29(19-27(30)33(4,5)6)41-43(38,39)26-14-12-25(21-35)13-15-26/h7-15,18-19,22,31H,16-17,20H2,1-6H3	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.700	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Parke-Davis Pharmaceutical Research					Assay Description Tested for binding affinity against HIV protease				J Med Chem 43: 843-58 (2000) Article DOI: 10.1021/jm990281p BindingDB Entry DOI: 10.7270/Q21N7Z9R
					More data for this Ligand-Target Pair
Cathepsin D (Homo sapiens (Human))	BDBM50045291 (CHEMBL88340 | i2-[2-(Morpholine-4-sulfonylamino)-3...) Show SMILES O[C@H]([C@H](CC1CCCCC1)NC(=O)[C@H](CC=C)NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1)C(F)(F)C(=O)NCCN1CCOCC1 Show InChI InChI=1S/C35H54F2N6O8S/c1-2-9-28(39-33(46)30(25-27-12-7-4-8-13-27)41-52(48,49)43-18-22-51-23-19-43)32(45)40-29(24-26-10-5-3-6-11-26)31(44)35(36,37)34(47)38-14-15-42-16-20-50-21-17-42/h2,4,7-8,12-13,26,28-31,41,44H,1,3,5-6,9-11,14-25H2,(H,38,47)(H,39,46)(H,40,45)/t28-,29-,30-,31+/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	0.800	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Florida Curated by ChEMBL					Assay Description Binding affinity against human cathepsin D				J Med Chem 36: 2614-20 (1993) BindingDB Entry DOI: 10.7270/Q2X0664J
					More data for this Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM421 (CHEMBL169849 | Dihydropyran-2-one deriv. 26 | N-(5...) Show SMILES CC(C)C1(CCc2ccccc2)CC(=O)C(Sc2cc(C)c(NS(C)(=O)=O)cc2C(C)(C)C)C(=O)O1 Show InChI InChI=1S/C28H37NO5S2/c1-18(2)28(14-13-20-11-9-8-10-12-20)17-23(30)25(26(31)34-28)35-24-15-19(3)22(29-36(7,32)33)16-21(24)27(4,5)6/h8-12,15-16,18,25,29H,13-14,17H2,1-7H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.830	-53.9	n/a	n/a	n/a	n/a	n/a	6.2	37
Parke-Davis Pharmaceutical Research					Assay Description Sensitivity of HIV-1 protease activity to protease inhibitors was determined by a peptide substrate cleavage assay. Protease products were analyzed o...				J Med Chem 43: 843-58 (2000) Article DOI: 10.1021/jm990281p BindingDB Entry DOI: 10.7270/Q21N7Z9R
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM421 (CHEMBL169849 | Dihydropyran-2-one deriv. 26 | N-(5...) Show SMILES CC(C)C1(CCc2ccccc2)CC(=O)C(Sc2cc(C)c(NS(C)(=O)=O)cc2C(C)(C)C)C(=O)O1 Show InChI InChI=1S/C28H37NO5S2/c1-18(2)28(14-13-20-11-9-8-10-12-20)17-23(30)25(26(31)34-28)35-24-15-19(3)22(29-36(7,32)33)16-21(24)27(4,5)6/h8-12,15-16,18,25,29H,13-14,17H2,1-7H3	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.830	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Parke-Davis Pharmaceutical Research					Assay Description Tested for binding affinity against HIV protease				J Med Chem 43: 843-58 (2000) Article DOI: 10.1021/jm990281p BindingDB Entry DOI: 10.7270/Q21N7Z9R
					More data for this Ligand-Target Pair
Caspase-1 (Homo sapiens (Human))	BDBM50324953 ((R)-2-((S)-4-(2-(1,2-dimethyl-1H-indol-3-yl)ethyla...) Show SMILES CC(C)[C@H](CC(=O)NCCc1c(C)n(C)c2ccccc12)C(=O)N[C@@H](CC(O)=O)C=O |r| Show InChI InChI=1S/C23H31N3O5/c1-14(2)19(23(31)25-16(13-27)11-22(29)30)12-21(28)24-10-9-17-15(3)26(4)20-8-6-5-7-18(17)20/h5-8,13-14,16,19H,9-12H2,1-4H3,(H,24,28)(H,25,31)(H,29,30)/t16-,19-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.900	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Inhibition of human ICE				Bioorg Med Chem Lett 20: 5184-90 (2010) Article DOI: 10.1016/j.bmcl.2010.07.004 BindingDB Entry DOI: 10.7270/Q2QZ2B5X
					More data for this Ligand-Target Pair
Gastricsin (Homo sapiens (Human))	BDBM50008139 (2-[2-(Morpholine-4-sulfonylamino)-3-phenyl-propion...) Show SMILES FC(F)(C(=O)NCCN1CCOCC1)C(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC=C)NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1 Show InChI InChI=1S/C35H52F2N6O8S/c1-2-9-28(39-33(46)30(25-27-12-7-4-8-13-27)41-52(48,49)43-18-22-51-23-19-43)32(45)40-29(24-26-10-5-3-6-11-26)31(44)35(36,37)34(47)38-14-15-42-16-20-50-21-17-42/h2,4,7-8,12-13,26,28-30,41H,1,3,5-6,9-11,14-25H2,(H,38,47)(H,39,46)(H,40,45)/t28-,29-,30-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	0.900	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Florida Curated by ChEMBL					Assay Description Binding affinity against human gastricsin				J Med Chem 36: 2614-20 (1993) BindingDB Entry DOI: 10.7270/Q2X0664J
					More data for this Ligand-Target Pair
Caspase-1 (Homo sapiens (Human))	BDBM50324938 ((R)-2-((S)-4-(2-(3-chlorophenylamino)ethylamino)-2...) Show SMILES CC(C)[C@H](CC(=O)NCCNc1cccc(Cl)c1)C(=O)N[C@@H](CC(O)=O)C=O |r| Show InChI InChI=1S/C19H26ClN3O5/c1-12(2)16(19(28)23-15(11-24)9-18(26)27)10-17(25)22-7-6-21-14-5-3-4-13(20)8-14/h3-5,8,11-12,15-16,21H,6-7,9-10H2,1-2H3,(H,22,25)(H,23,28)(H,26,27)/t15-,16-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.950	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Inhibition of human ICE				Bioorg Med Chem Lett 20: 5184-90 (2010) Article DOI: 10.1016/j.bmcl.2010.07.004 BindingDB Entry DOI: 10.7270/Q2QZ2B5X
					More data for this Ligand-Target Pair
Caspase-1 (Homo sapiens (Human))	BDBM50325237 ((5S,8S,11S)-11-(2-(3,3-diphenylpropanoyloxy)acetyl...) Show SMILES CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(O)=O)C(=O)COC(=O)CC(c1ccccc1)c1ccccc1 |r| Show InChI InChI=1S/C36H41N3O9/c1-23(2)33(39-36(46)48-21-25-13-7-4-8-14-25)35(45)37-24(3)34(44)38-29(20-31(41)42)30(40)22-47-32(43)19-28(26-15-9-5-10-16-26)27-17-11-6-12-18-27/h4-18,23-24,28-29,33H,19-22H2,1-3H3,(H,37,45)(H,38,44)(H,39,46)(H,41,42)/t24-,29-,33-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	1	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Inhibition of ICE				Bioorg Med Chem Lett 20: 5089-94 (2010) Article DOI: 10.1016/j.bmcl.2010.07.031 BindingDB Entry DOI: 10.7270/Q2SQ90K1
					More data for this Ligand-Target Pair
Caspase-1 (Homo sapiens (Human))	BDBM50325241 (CHEMBL1223114) Show SMILES CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(O)=O)C(=O)CON1[C@H]2CCCC[C@H]2CC1=O |r| Show InChI InChI=1S/C29H40N4O9/c1-17(2)26(32-29(40)41-15-19-9-5-4-6-10-19)28(39)30-18(3)27(38)31-21(14-25(36)37)23(34)16-42-33-22-12-8-7-11-20(22)13-24(33)35/h4-6,9-10,17-18,20-22,26H,7-8,11-16H2,1-3H3,(H,30,39)(H,31,38)(H,32,40)(H,36,37)/t18-,20-,21-,22-,26-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	1	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Inhibition of ICE				Bioorg Med Chem Lett 20: 5089-94 (2010) Article DOI: 10.1016/j.bmcl.2010.07.031 BindingDB Entry DOI: 10.7270/Q2SQ90K1
					More data for this Ligand-Target Pair

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