Compile Data Set for Download or QSAR

Found 209 hits with Last Name = 'rao' and Initial = 'bg'   

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
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM577 ((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 |r| 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	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL MCE MMDB PC cid PC sid PDB UniChem Patents Similars	MMDB PDB PubMed	<0.100	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Vertex Pharmaceuticals Inc Curated by ChEMBL					Assay Description Binding affinity to HIV-1 protease was determined				Bioorg Med Chem Lett 8: 3631-6 (1999) BindingDB Entry DOI: 10.7270/Q2MC8Z5V
					More data for this Ligand-Target Pair				3D Structure (crystal)
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM9235 ((2S)-N-(cyclopentylmethyl)-3-[(3S,5R)-3,5-dibenzyl...) Show SMILES COc1ccc(cc1)S(=O)(=O)N(C[C@@H](O)CN1[C@@H](Cc2ccccc2)C[C@H](Cc2ccccc2)C1=O)CC1CCCC1 |r| Show InChI InChI=1S/C34H42N2O5S/c1-41-32-16-18-33(19-17-32)42(39,40)35(23-28-14-8-9-15-28)24-31(37)25-36-30(21-27-12-6-3-7-13-27)22-29(34(36)38)20-26-10-4-2-5-11-26/h2-7,10-13,16-19,28-31,37H,8-9,14-15,20-25H2,1H3/t29-,30-,31+/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank 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
Vertex Pharmaceuticals Inc Curated by ChEMBL					Assay Description Compound was assayed for inhibition against HIV protease activity				Bioorg Med Chem Lett 8: 3637-42 (1999) BindingDB Entry DOI: 10.7270/Q2GM86FH
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM577 ((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 |r| 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	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL MCE MMDB PC cid PC sid PDB UniChem Patents Similars	MMDB PDB PubMed	0.600	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Vertex Pharmaceuticals Inc Curated by ChEMBL					Assay Description Compound was assayed for inhibition against HIV protease activity				Bioorg Med Chem Lett 8: 3637-42 (1999) BindingDB Entry DOI: 10.7270/Q2GM86FH
					More data for this Ligand-Target Pair				3D Structure (crystal)
Disintegrin and metalloproteinase domain-containing protein 17 [215-477,S266A,N452Q] (Homo sapiens (Human))	BDBM26555 (2-{[4-(but-2-yn-1-ylamino)benzene]sulfonyl}ethane-...) Show SMILES CC#CCNc1ccc(cc1)S(=O)(=O)CCS Show InChI InChI=1S/C12H15NO2S2/c1-2-3-8-13-11-4-6-12(7-5-11)17(14,15)10-9-16/h4-7,13,16H,8-10H2,1H3	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	2	-49.2	n/a	n/a	n/a	n/a	n/a	7.5	22
Vertex Pharmaceuticals					Assay Description The compounds were tested for TACE inhibition using fluorescence resonance energy transfer (FRET) assay. TACE catalyzed cleavage of the substrate pep...				Bioorg Med Chem Lett 18: 44-8 (2008) Article DOI: 10.1016/j.bmcl.2007.11.014 BindingDB Entry DOI: 10.7270/Q2930RH8
					More data for this Ligand-Target Pair
Disintegrin and metalloproteinase domain-containing protein 17 [215-477,S266A,N452Q] (Homo sapiens (Human))	BDBM26556 (3-{[4-(but-2-yn-1-ylamino)benzene]sulfonyl}propane...) Show SMILES CC#CCNc1ccc(cc1)S(=O)(=O)CCCS Show InChI InChI=1S/C13H17NO2S2/c1-2-3-9-14-12-5-7-13(8-6-12)18(15,16)11-4-10-17/h5-8,14,17H,4,9-11H2,1H3	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	4.5	-47.2	n/a	n/a	n/a	n/a	n/a	7.5	22
Vertex Pharmaceuticals					Assay Description The compounds were tested for TACE inhibition using fluorescence resonance energy transfer (FRET) assay. TACE catalyzed cleavage of the substrate pep...				Bioorg Med Chem Lett 18: 44-8 (2008) Article DOI: 10.1016/j.bmcl.2007.11.014 BindingDB Entry DOI: 10.7270/Q2930RH8
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM50073365 ((S)-2-(3-{(R)-3-[Cyclopentylmethyl-(4-methoxy-phen...) Show SMILES COc1ccc(cc1)S(=O)(=O)N(C[C@@H](O)CN(CCc1ccccc1)C(=O)N[C@@H](C(C)C)C(=O)OCc1ccccc1)CC1CCCC1 Show InChI InChI=1S/C37H49N3O7S/c1-28(2)35(36(42)47-27-31-16-8-5-9-17-31)38-37(43)39(23-22-29-12-6-4-7-13-29)25-32(41)26-40(24-30-14-10-11-15-30)48(44,45)34-20-18-33(46-3)19-21-34/h4-9,12-13,16-21,28,30,32,35,41H,10-11,14-15,22-27H2,1-3H3,(H,38,43)/t32-,35-/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	PubMed	7	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Vertex Pharmaceuticals Inc Curated by ChEMBL					Assay Description Binding affinity to HIV-1 protease was determined				Bioorg Med Chem Lett 8: 3631-6 (1999) BindingDB Entry DOI: 10.7270/Q2MC8Z5V
					More data for this Ligand-Target Pair
Disintegrin and metalloproteinase domain-containing protein 17 [215-477,S266A,N452Q] (Homo sapiens (Human))	BDBM26553 (2-{[4-(but-2-yn-1-yloxy)benzene]sulfonyl}ethane-1-...) Show SMILES CC#CCOc1ccc(cc1)S(=O)(=O)CCS Show InChI InChI=1S/C12H14O3S2/c1-2-3-8-15-11-4-6-12(7-5-11)17(13,14)10-9-16/h4-7,16H,8-10H2,1H3	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	8	-45.7	n/a	n/a	n/a	n/a	n/a	7.5	22
Vertex Pharmaceuticals					Assay Description The compounds were tested for TACE inhibition using fluorescence resonance energy transfer (FRET) assay. TACE catalyzed cleavage of the substrate pep...				Bioorg Med Chem Lett 18: 44-8 (2008) Article DOI: 10.1016/j.bmcl.2007.11.014 BindingDB Entry DOI: 10.7270/Q2930RH8
					More data for this Ligand-Target Pair				3D Structure (docked)
Disintegrin and metalloproteinase domain-containing protein 17 [215-477,S266A,N452Q] (Homo sapiens (Human))	BDBM26554 (3-{[4-(but-2-yn-1-yloxy)benzene]sulfonyl}propane-1...) Show SMILES CC#CCOc1ccc(cc1)S(=O)(=O)CCCS Show InChI InChI=1S/C13H16O3S2/c1-2-3-9-16-12-5-7-13(8-6-12)18(14,15)11-4-10-17/h5-8,17H,4,9-11H2,1H3	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL DrugBank MMDB PC cid PC sid PDB UniChem Similars	MMDB PDB Article PubMed	10	-45.2	n/a	n/a	n/a	n/a	n/a	7.5	22
Vertex Pharmaceuticals					Assay Description The compounds were tested for TACE inhibition using fluorescence resonance energy transfer (FRET) assay. TACE catalyzed cleavage of the substrate pep...				Bioorg Med Chem Lett 18: 44-8 (2008) Article DOI: 10.1016/j.bmcl.2007.11.014 BindingDB Entry DOI: 10.7270/Q2930RH8
					More data for this Ligand-Target Pair				3D Structure (crystal)
Disintegrin and metalloproteinase domain-containing protein 17 [215-477,S266A,N452Q] (Homo sapiens (Human))	BDBM26550 (2-{[4-(but-2-yn-1-yloxy)benzene](methyl)sulfonamid...) Show SMILES CC#CCOc1ccc(cc1)S(=O)(=O)N(C)CC(=O)NO Show InChI InChI=1S/C13H16N2O5S/c1-3-4-9-20-11-5-7-12(8-6-11)21(18,19)15(2)10-13(16)14-17/h5-8,17H,9-10H2,1-2H3,(H,14,16)	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	10	-45.2	n/a	n/a	n/a	n/a	n/a	7.5	22
Vertex Pharmaceuticals					Assay Description The compounds were tested for TACE inhibition using fluorescence resonance energy transfer (FRET) assay. TACE catalyzed cleavage of the substrate pep...				Bioorg Med Chem Lett 18: 44-8 (2008) Article DOI: 10.1016/j.bmcl.2007.11.014 BindingDB Entry DOI: 10.7270/Q2930RH8
					More data for this Ligand-Target Pair				3D Structure (docked)
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM50073368 (CHEMBL119490 | N-Cyclopentylmethyl-N-[(S)-3-((S)-3...) Show SMILES COc1ccc(cc1)S(=O)(=O)N(C[C@@H](O)CN1[C@@H](Cc2ccccc2)CN(Cc2ccccc2)C1=O)CC1CCCC1 Show InChI InChI=1S/C33H41N3O5S/c1-41-31-16-18-32(19-17-31)42(39,40)35(22-28-14-8-9-15-28)24-30(37)25-36-29(20-26-10-4-2-5-11-26)23-34(33(36)38)21-27-12-6-3-7-13-27/h2-7,10-13,16-19,28-30,37H,8-9,14-15,20-25H2,1H3/t29-,30+/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	15	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Vertex Pharmaceuticals Inc Curated by ChEMBL					Assay Description Compound was assayed for inhibition against HIV protease activity				Bioorg Med Chem Lett 8: 3637-42 (1999) BindingDB Entry DOI: 10.7270/Q2GM86FH
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM50073364 (CHEMBL122542 | {(S)-3-[Cyclopentylmethyl-(4-methox...) Show SMILES COc1ccc(cc1)S(=O)(=O)N(C[C@@H](O)CN(CCc1ccccc1)C(=O)OC1COCOC1)CC1CCCC1 Show InChI InChI=1S/C29H40N2O8S/c1-36-26-11-13-28(14-12-26)40(34,35)31(17-24-9-5-6-10-24)19-25(32)18-30(16-15-23-7-3-2-4-8-23)29(33)39-27-20-37-22-38-21-27/h2-4,7-8,11-14,24-25,27,32H,5-6,9-10,15-22H2,1H3/t25-/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	15	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Vertex Pharmaceuticals Inc Curated by ChEMBL					Assay Description Binding affinity to HIV-1 protease was determined				Bioorg Med Chem Lett 8: 3631-6 (1999) BindingDB Entry DOI: 10.7270/Q2MC8Z5V
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM50073353 (CHEMBL332611 | {(S)-3-[Cyclopentylmethyl-(4-methox...) Show SMILES COc1ccc(cc1)S(=O)(=O)N(C[C@@H](O)CN(CCc1ccccc1)C(=O)OCc1cccnc1)CC1CCCC1 Show InChI InChI=1S/C31H39N3O6S/c1-39-29-13-15-30(16-14-29)41(37,38)34(21-26-10-5-6-11-26)23-28(35)22-33(19-17-25-8-3-2-4-9-25)31(36)40-24-27-12-7-18-32-20-27/h2-4,7-9,12-16,18,20,26,28,35H,5-6,10-11,17,19,21-24H2,1H3/t28-/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	17	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Vertex Pharmaceuticals Inc Curated by ChEMBL					Assay Description Binding affinity to HIV-1 protease was determined				Bioorg Med Chem Lett 8: 3631-6 (1999) BindingDB Entry DOI: 10.7270/Q2MC8Z5V
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM50073353 (CHEMBL332611 | {(S)-3-[Cyclopentylmethyl-(4-methox...) Show SMILES COc1ccc(cc1)S(=O)(=O)N(C[C@@H](O)CN(CCc1ccccc1)C(=O)OCc1cccnc1)CC1CCCC1 Show InChI InChI=1S/C31H39N3O6S/c1-39-29-13-15-30(16-14-29)41(37,38)34(21-26-10-5-6-11-26)23-28(35)22-33(19-17-25-8-3-2-4-9-25)31(36)40-24-27-12-7-18-32-20-27/h2-4,7-9,12-16,18,20,26,28,35H,5-6,10-11,17,19,21-24H2,1H3/t28-/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	17	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Vertex Pharmaceuticals Inc Curated by ChEMBL					Assay Description Compound was assayed for inhibition against HIV protease activity				Bioorg Med Chem Lett 8: 3637-42 (1999) BindingDB Entry DOI: 10.7270/Q2GM86FH
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM50073369 (CHEMBL433187 | N-[(S)-3-((S)-3-Benzyl-5-oxo-1,4-di...) Show SMILES COc1ccc(cc1)S(=O)(=O)N(C[C@@H](O)CN1[C@@H](Cc2ccccc2)CNC2(CCCCC2)C1=O)CC1CCCC1 Show InChI InChI=1S/C32H45N3O5S/c1-40-29-14-16-30(17-15-29)41(38,39)34(22-26-12-6-7-13-26)23-28(36)24-35-27(20-25-10-4-2-5-11-25)21-33-32(31(35)37)18-8-3-9-19-32/h2,4-5,10-11,14-17,26-28,33,36H,3,6-9,12-13,18-24H2,1H3/t27-,28+/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	17	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Vertex Pharmaceuticals Inc Curated by ChEMBL					Assay Description Compound was assayed for inhibition against HIV protease activity				Bioorg Med Chem Lett 8: 3637-42 (1999) BindingDB Entry DOI: 10.7270/Q2GM86FH
					More data for this Ligand-Target Pair
Disintegrin and metalloproteinase domain-containing protein 17 [215-477,S266A,N452Q] (Homo sapiens (Human))	BDBM26559 (3-{[4-(but-2-yn-1-ylamino)benzene]sulfonyl}cyclohe...) Show SMILES CC#CCNc1ccc(cc1)S(=O)(=O)C1CCCC(S)C1 Show InChI InChI=1S/C16H21NO2S2/c1-2-3-11-17-13-7-9-15(10-8-13)21(18,19)16-6-4-5-14(20)12-16/h7-10,14,16-17,20H,4-6,11-12H2,1H3	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	17	-43.9	n/a	n/a	n/a	n/a	n/a	7.5	22
Vertex Pharmaceuticals					Assay Description The compounds were tested for TACE inhibition using fluorescence resonance energy transfer (FRET) assay. TACE catalyzed cleavage of the substrate pep...				Bioorg Med Chem Lett 18: 44-8 (2008) Article DOI: 10.1016/j.bmcl.2007.11.014 BindingDB Entry DOI: 10.7270/Q2930RH8
					More data for this Ligand-Target Pair
Collagenase 3 (Homo sapiens (Human))	BDBM26550 (2-{[4-(but-2-yn-1-yloxy)benzene](methyl)sulfonamid...) Show SMILES CC#CCOc1ccc(cc1)S(=O)(=O)N(C)CC(=O)NO Show InChI InChI=1S/C13H16N2O5S/c1-3-4-9-20-11-5-7-12(8-6-11)21(18,19)15(2)10-13(16)14-17/h5-8,17H,9-10H2,1-2H3,(H,14,16)	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	17	-43.9	n/a	n/a	n/a	n/a	n/a	7.4	22
Vertex Pharmaceuticals					Assay Description A continuous assay was used in which the substrate is a synthetic peptide containing a fluorescent group (7-methoxycoumarin), which is quenched by en...				Bioorg Med Chem Lett 18: 44-8 (2008) Article DOI: 10.1016/j.bmcl.2007.11.014 BindingDB Entry DOI: 10.7270/Q2930RH8
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM50073350 (CHEMBL121146 | {(S)-3-[Cyclopentylmethyl-(4-methox...) Show SMILES COc1ccc(cc1)S(=O)(=O)N(C[C@@H](O)CN(CCc1ccccc1)C(=O)OCc1ccccc1)CC1CCCC1 Show InChI InChI=1S/C32H40N2O6S/c1-39-30-16-18-31(19-17-30)41(37,38)34(22-27-12-8-9-13-27)24-29(35)23-33(21-20-26-10-4-2-5-11-26)32(36)40-25-28-14-6-3-7-15-28/h2-7,10-11,14-19,27,29,35H,8-9,12-13,20-25H2,1H3/t29-/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	20	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Vertex Pharmaceuticals Inc Curated by ChEMBL					Assay Description Binding affinity to HIV-1 protease was determined				Bioorg Med Chem Lett 8: 3631-6 (1999) BindingDB Entry DOI: 10.7270/Q2MC8Z5V
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM50073346 (CHEMBL119998 | N-{(S)-3-[Cyclopentylmethyl-(4-meth...) Show SMILES COc1ccc(cc1)S(=O)(=O)N(C[C@@H](O)CN(CCc1ccccc1)C(=O)Cc1ccccc1)CC1CCCC1 Show InChI InChI=1S/C32H40N2O5S/c1-39-30-16-18-31(19-17-30)40(37,38)34(23-28-14-8-9-15-28)25-29(35)24-33(21-20-26-10-4-2-5-11-26)32(36)22-27-12-6-3-7-13-27/h2-7,10-13,16-19,28-29,35H,8-9,14-15,20-25H2,1H3/t29-/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	20	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Vertex Pharmaceuticals Inc Curated by ChEMBL					Assay Description Binding affinity to HIV-1 protease was determined				Bioorg Med Chem Lett 8: 3631-6 (1999) BindingDB Entry DOI: 10.7270/Q2MC8Z5V
					More data for this Ligand-Target Pair
Genome polyprotein/Non-structural protein 4A (Hepatitis C virus)	BDBM50143464 (3,4-Dihydro-1H-isoquinoline-2-carboxylic acid (3R,...) Show SMILES CCC[C@H](NC(=O)[C@@H]1C[C@H](CN1C(=O)[C@H](NC(=O)[C@H](NC(=O)c1cnccn1)C(C)C)C(C)C)OC(=O)N1CCc2ccccc2C1)C(=O)C(=O)N[C@@H](Cc1ccccc1)C(O)=O Show InChI InChI=1S/C45H56N8O10/c1-6-12-32(38(54)42(58)49-33(44(60)61)21-28-13-8-7-9-14-28)48-40(56)35-22-31(63-45(62)52-20-17-29-15-10-11-16-30(29)24-52)25-53(35)43(59)37(27(4)5)51-41(57)36(26(2)3)50-39(55)34-23-46-18-19-47-34/h7-11,13-16,18-19,23,26-27,31-33,35-37H,6,12,17,20-22,24-25H2,1-5H3,(H,48,56)(H,49,58)(H,50,55)(H,51,57)(H,60,61)/t31-,32+,33+,35+,36-,37-/m1/s1	PDB UniProtKB/TrEMBL GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	20	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Vertex Pharmaceuticals Inc. Curated by ChEMBL					Assay Description Inhibitory activity against hepatitis C virus NS3.4A protease				Bioorg Med Chem Lett 14: 1939-42 (2004) Article DOI: 10.1016/j.bmcl.2004.01.078 BindingDB Entry DOI: 10.7270/Q2862FVH
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM50073360 (CHEMBL333312 | N-[(S)-3-(3-Benzyl-1-phenethyl-urei...) Show SMILES COc1ccc(cc1)S(=O)(=O)N(C[C@@H](O)CN(CCc1ccccc1)C(=O)NCc1ccccc1)CC1CCCC1 Show InChI InChI=1S/C32H41N3O5S/c1-40-30-16-18-31(19-17-30)41(38,39)35(23-28-14-8-9-15-28)25-29(36)24-34(21-20-26-10-4-2-5-11-26)32(37)33-22-27-12-6-3-7-13-27/h2-7,10-13,16-19,28-29,36H,8-9,14-15,20-25H2,1H3,(H,33,37)/t29-/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	22	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Vertex Pharmaceuticals Inc Curated by ChEMBL					Assay Description Binding affinity of the compound against HIV-1 protease was determined				Bioorg Med Chem Lett 8: 3631-6 (1999) BindingDB Entry DOI: 10.7270/Q2MC8Z5V
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM50073356 (1N-[3-cyclopentylmethyl(4-methoxyphenyl)sulfonamid...) Show SMILES COc1ccc(cc1)S(=O)(=O)N(C[C@@H](O)CN(CCc1ccccc1)C(=O)Cc1ccncc1NS(N)(=O)=O)CC1CCCC1 Show InChI InChI=1S/C31H41N5O7S2/c1-43-28-11-13-29(14-12-28)44(39,40)36(21-25-9-5-6-10-25)23-27(37)22-35(18-16-24-7-3-2-4-8-24)31(38)19-26-15-17-33-20-30(26)34-45(32,41)42/h2-4,7-8,11-15,17,20,25,27,34,37H,5-6,9-10,16,18-19,21-23H2,1H3,(H2,32,41,42)/t27-/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	27	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Vertex Pharmaceuticals Inc Curated by ChEMBL					Assay Description Binding affinity to HIV-1 protease was determined				Bioorg Med Chem Lett 8: 3631-6 (1999) BindingDB Entry DOI: 10.7270/Q2MC8Z5V
					More data for this Ligand-Target Pair
72 kDa type IV collagenase (Homo sapiens (Human))	BDBM26550 (2-{[4-(but-2-yn-1-yloxy)benzene](methyl)sulfonamid...) Show SMILES CC#CCOc1ccc(cc1)S(=O)(=O)N(C)CC(=O)NO Show InChI InChI=1S/C13H16N2O5S/c1-3-4-9-20-11-5-7-12(8-6-11)21(18,19)15(2)10-13(16)14-17/h5-8,17H,9-10H2,1-2H3,(H,14,16)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	27	-42.8	n/a	n/a	n/a	n/a	n/a	7.4	22
Vertex Pharmaceuticals					Assay Description A continuous assay was used in which the substrate is a synthetic peptide containing a fluorescent group (7-methoxycoumarin), which is quenched by en...				Bioorg Med Chem Lett 18: 44-8 (2008) Article DOI: 10.1016/j.bmcl.2007.11.014 BindingDB Entry DOI: 10.7270/Q2930RH8
					More data for this Ligand-Target Pair
Disintegrin and metalloproteinase domain-containing protein 17 [215-477,S266A,N452Q] (Homo sapiens (Human))	BDBM26543 ((3R)-1-{[4-(but-2-yn-1-yloxy)benzene]sulfonyl}pyrr...) Show SMILES CC#CCOc1ccc(cc1)S(=O)(=O)N1CC[C@@H](S)C1 |r| Show InChI InChI=1S/C14H17NO3S2/c1-2-3-10-18-12-4-6-14(7-5-12)20(16,17)15-9-8-13(19)11-15/h4-7,13,19H,8-11H2,1H3/t13-/m1/s1	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	28	-42.7	n/a	n/a	n/a	n/a	n/a	7.5	22
Vertex Pharmaceuticals					Assay Description The compounds were tested for TACE inhibition using fluorescence resonance energy transfer (FRET) assay. TACE catalyzed cleavage of the substrate pep...				Bioorg Med Chem Lett 18: 44-8 (2008) Article DOI: 10.1016/j.bmcl.2007.11.014 BindingDB Entry DOI: 10.7270/Q2930RH8
					More data for this Ligand-Target Pair				3D Structure (docked)
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM50073359 (1N-[3-cyclopentylmethyl(4-methoxyphenyl)sulfonamid...) Show SMILES COc1ccc(cc1)S(=O)(=O)N(C[C@@H](O)CN(CCc1ccccc1)C(=O)Cc1cccc(NS(N)(=O)=O)c1)CC1CCCC1 Show InChI InChI=1S/C32H42N4O7S2/c1-43-30-14-16-31(17-15-30)44(39,40)36(22-26-10-5-6-11-26)24-29(37)23-35(19-18-25-8-3-2-4-9-25)32(38)21-27-12-7-13-28(20-27)34-45(33,41)42/h2-4,7-9,12-17,20,26,29,34,37H,5-6,10-11,18-19,21-24H2,1H3,(H2,33,41,42)/t29-/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	29	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Vertex Pharmaceuticals Inc Curated by ChEMBL					Assay Description Binding affinity to HIV-1 protease was determined				Bioorg Med Chem Lett 8: 3631-6 (1999) BindingDB Entry DOI: 10.7270/Q2MC8Z5V
					More data for this Ligand-Target Pair
Disintegrin and metalloproteinase domain-containing protein 17 [215-477,S266A,N452Q] (Homo sapiens (Human))	BDBM26558 (3-{[4-(but-2-yn-1-yloxy)benzene]sulfonyl}cyclohexa...) Show SMILES CC#CCOc1ccc(cc1)S(=O)(=O)C1CCCC(S)C1 Show InChI InChI=1S/C16H20O3S2/c1-2-3-11-19-13-7-9-15(10-8-13)21(17,18)16-6-4-5-14(20)12-16/h7-10,14,16,20H,4-6,11-12H2,1H3	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	30	-42.5	n/a	n/a	n/a	n/a	n/a	7.5	22
Vertex Pharmaceuticals					Assay Description The compounds were tested for TACE inhibition using fluorescence resonance energy transfer (FRET) assay. TACE catalyzed cleavage of the substrate pep...				Bioorg Med Chem Lett 18: 44-8 (2008) Article DOI: 10.1016/j.bmcl.2007.11.014 BindingDB Entry DOI: 10.7270/Q2930RH8
					More data for this Ligand-Target Pair				3D Structure (docked)
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM50073347 (CHEMBL331105 | {(S)-3-[Cyclopentylmethyl-(4-methox...) Show SMILES COc1ccc(cc1)S(=O)(=O)N(C[C@@H](O)CN(CCc1ccccc1)C(=O)OC1CCS(=O)(=O)C1)CC1CCCC1 Show InChI InChI=1S/C29H40N2O8S2/c1-38-26-11-13-28(14-12-26)41(36,37)31(19-24-9-5-6-10-24)21-25(32)20-30(17-15-23-7-3-2-4-8-23)29(33)39-27-16-18-40(34,35)22-27/h2-4,7-8,11-14,24-25,27,32H,5-6,9-10,15-22H2,1H3/t25-,27?/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	38	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Vertex Pharmaceuticals Inc Curated by ChEMBL					Assay Description Binding affinity to HIV-1 protease was determined				Bioorg Med Chem Lett 8: 3631-6 (1999) BindingDB Entry DOI: 10.7270/Q2MC8Z5V
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM50073340 (CHEMBL120843 | {(S)-3-[Cyclopentylmethyl-(4-methox...) Show SMILES COc1ccc(cc1)S(=O)(=O)N(C[C@@H](O)CN(CCc1ccccc1)C(=O)OCc1cncs1)CC1CCCC1 Show InChI InChI=1S/C29H37N3O6S2/c1-37-26-11-13-28(14-12-26)40(35,36)32(18-24-9-5-6-10-24)20-25(33)19-31(16-15-23-7-3-2-4-8-23)29(34)38-21-27-17-30-22-39-27/h2-4,7-8,11-14,17,22,24-25,33H,5-6,9-10,15-16,18-21H2,1H3/t25-/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	PubMed	38	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Vertex Pharmaceuticals Inc Curated by ChEMBL					Assay Description Binding affinity to HIV-1 protease was determined				Bioorg Med Chem Lett 8: 3631-6 (1999) BindingDB Entry DOI: 10.7270/Q2MC8Z5V
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM50073366 (CHEMBL122936 | {(S)-3-[Cyclopentylmethyl-(4-methox...) Show SMILES COc1ccc(cc1)S(=O)(=O)N(C[C@@H](O)CN(CCc1ccccc1)C(=O)O[C@H]1CCOC1)CC1CCCC1 Show InChI InChI=1S/C29H40N2O7S/c1-36-26-11-13-28(14-12-26)39(34,35)31(19-24-9-5-6-10-24)21-25(32)20-30(17-15-23-7-3-2-4-8-23)29(33)38-27-16-18-37-22-27/h2-4,7-8,11-14,24-25,27,32H,5-6,9-10,15-22H2,1H3/t25-,27-/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	40	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Vertex Pharmaceuticals Inc Curated by ChEMBL					Assay Description Binding affinity to HIV-1 protease was determined				Bioorg Med Chem Lett 8: 3631-6 (1999) BindingDB Entry DOI: 10.7270/Q2MC8Z5V
					More data for this Ligand-Target Pair
Neutrophil collagenase (Homo sapiens (Human))	BDBM26550 (2-{[4-(but-2-yn-1-yloxy)benzene](methyl)sulfonamid...) Show SMILES CC#CCOc1ccc(cc1)S(=O)(=O)N(C)CC(=O)NO Show InChI InChI=1S/C13H16N2O5S/c1-3-4-9-20-11-5-7-12(8-6-11)21(18,19)15(2)10-13(16)14-17/h5-8,17H,9-10H2,1-2H3,(H,14,16)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	43	-41.6	n/a	n/a	n/a	n/a	n/a	7.4	22
Vertex Pharmaceuticals					Assay Description A continuous assay was used in which the substrate is a synthetic peptide containing a fluorescent group (7-methoxycoumarin), which is quenched by en...				Bioorg Med Chem Lett 18: 44-8 (2008) Article DOI: 10.1016/j.bmcl.2007.11.014 BindingDB Entry DOI: 10.7270/Q2930RH8
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM50073362 (CHEMBL264550 | N-Cyclopentylmethyl-N-{(S)-2-hydrox...) Show SMILES COc1ccc(cc1)S(=O)(=O)N(C[C@@H](O)CN(CCc1ccccc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12)CC1CCCC1 Show InChI InChI=1S/C34H43N3O6S/c1-43-29-15-17-30(18-16-29)44(41,42)37(22-26-11-5-6-12-26)24-28(38)23-36(20-19-25-9-3-2-4-10-25)34(40)35-33-31-14-8-7-13-27(31)21-32(33)39/h2-4,7-10,13-18,26,28,32-33,38-39H,5-6,11-12,19-24H2,1H3,(H,35,40)/t28-,32+,33-/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	43	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Vertex Pharmaceuticals Inc Curated by ChEMBL					Assay Description Binding affinity of the compound against HIV-1 protease was determined				Bioorg Med Chem Lett 8: 3631-6 (1999) BindingDB Entry DOI: 10.7270/Q2MC8Z5V
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM50073354 (CHEMBL331879 | {(S)-3-[Cyclopentylmethyl-(4-methox...) Show SMILES COc1ccc(cc1)S(=O)(=O)N(C[C@@H](O)CN(CCc1ccccc1)C(=O)O[C@@H]1CO[C@H]2OCC[C@@H]12)CC1CCCC1 Show InChI InChI=1S/C31H42N2O8S/c1-38-26-11-13-27(14-12-26)42(36,37)33(19-24-9-5-6-10-24)21-25(34)20-32(17-15-23-7-3-2-4-8-23)31(35)41-29-22-40-30-28(29)16-18-39-30/h2-4,7-8,11-14,24-25,28-30,34H,5-6,9-10,15-22H2,1H3/t25-,28-,29+,30+/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	50	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Vertex Pharmaceuticals Inc Curated by ChEMBL					Assay Description Binding affinity to HIV-1 protease was determined				Bioorg Med Chem Lett 8: 3631-6 (1999) BindingDB Entry DOI: 10.7270/Q2MC8Z5V
					More data for this Ligand-Target Pair
Disintegrin and metalloproteinase domain-containing protein 17 [215-477,S266A,N452Q] (Homo sapiens (Human))	BDBM26557 (3-{[4-(but-2-yn-1-yloxy)benzene]sulfonyl}cyclopent...) Show SMILES CC#CCOc1ccc(cc1)S(=O)(=O)C1CCC(S)C1 Show InChI InChI=1S/C15H18O3S2/c1-2-3-10-18-12-4-7-14(8-5-12)20(16,17)15-9-6-13(19)11-15/h4-5,7-8,13,15,19H,6,9-11H2,1H3	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	50	-41.3	n/a	n/a	n/a	n/a	n/a	7.5	22
Vertex Pharmaceuticals					Assay Description The compounds were tested for TACE inhibition using fluorescence resonance energy transfer (FRET) assay. TACE catalyzed cleavage of the substrate pep...				Bioorg Med Chem Lett 18: 44-8 (2008) Article DOI: 10.1016/j.bmcl.2007.11.014 BindingDB Entry DOI: 10.7270/Q2930RH8
					More data for this Ligand-Target Pair				3D Structure (docked)
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM50073357 (CHEMBL332564 | {(S)-3-[Cyclopentylmethyl-(4-methox...) Show SMILES COc1ccc(cc1)S(=O)(=O)N(C[C@@H](O)CN(CCc1ccccc1)C(=O)OCC1COCO1)CC1CCCC1 Show InChI InChI=1S/C29H40N2O8S/c1-36-26-11-13-28(14-12-26)40(34,35)31(17-24-9-5-6-10-24)19-25(32)18-30(16-15-23-7-3-2-4-8-23)29(33)38-21-27-20-37-22-39-27/h2-4,7-8,11-14,24-25,27,32H,5-6,9-10,15-22H2,1H3/t25-,27?/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	65	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Vertex Pharmaceuticals Inc Curated by ChEMBL					Assay Description Binding affinity to HIV-1 protease was determined				Bioorg Med Chem Lett 8: 3631-6 (1999) BindingDB Entry DOI: 10.7270/Q2MC8Z5V
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM50073363 (CHEMBL121254 | N-{(S)-3-[Cyclopentylmethyl-(4-meth...) Show SMILES COc1ccc(cc1)S(=O)(=O)N(C[C@@H](O)CN(CCc1ccccc1)C(=O)Cc1cccc(O)c1C)CC1CCCC1 Show InChI InChI=1S/C33H42N2O6S/c1-25-28(13-8-14-32(25)37)21-33(38)34(20-19-26-9-4-3-5-10-26)23-29(36)24-35(22-27-11-6-7-12-27)42(39,40)31-17-15-30(41-2)16-18-31/h3-5,8-10,13-18,27,29,36-37H,6-7,11-12,19-24H2,1-2H3/t29-/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	66	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Vertex Pharmaceuticals Inc Curated by ChEMBL					Assay Description Binding affinity to HIV-1 protease was determined				Bioorg Med Chem Lett 8: 3631-6 (1999) BindingDB Entry DOI: 10.7270/Q2MC8Z5V
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM50073341 (1N-[3-cyclopentylmethyl(4-methoxyphenyl)sulfonamid...) Show SMILES COc1ccc(cc1)S(=O)(=O)N(C[C@@H](O)CN(CCc1ccccc1)C(=O)CC1CCCC(C1)NS(N)(=O)=O)CC1CCCC1 Show InChI InChI=1S/C32H48N4O7S2/c1-43-30-14-16-31(17-15-30)44(39,40)36(22-26-10-5-6-11-26)24-29(37)23-35(19-18-25-8-3-2-4-9-25)32(38)21-27-12-7-13-28(20-27)34-45(33,41)42/h2-4,8-9,14-17,26-29,34,37H,5-7,10-13,18-24H2,1H3,(H2,33,41,42)/t27?,28?,29-/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	76	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Vertex Pharmaceuticals Inc Curated by ChEMBL					Assay Description Binding affinity to HIV-1 protease was determined				Bioorg Med Chem Lett 8: 3631-6 (1999) BindingDB Entry DOI: 10.7270/Q2MC8Z5V
					More data for this Ligand-Target Pair
Genome polyprotein/Non-structural protein 4A (Hepatitis C virus)	BDBM50143458 ((4S,5R)-1-((R)-2-{2-Cyclohexyl-2-[(hydroxy-pyrazin...) Show SMILES CCC[C@H](NC(=O)[C@@H]1[C@H](CCN1C(=O)[C@H](NC(=O)[C@H](NC(O)c1cnccn1)C1CCCCC1)C(C)(C)C)C(C)C)C(=O)C(=O)NC1CC1 Show InChI InChI=1S/C36H57N7O6/c1-7-11-25(29(44)34(48)39-23-14-15-23)40-33(47)28-24(21(2)3)16-19-43(28)35(49)30(36(4,5)6)42-32(46)27(22-12-9-8-10-13-22)41-31(45)26-20-37-17-18-38-26/h17-18,20-25,27-28,30-31,41,45H,7-16,19H2,1-6H3,(H,39,48)(H,40,47)(H,42,46)/t24-,25+,27-,28+,30+,31?/m1/s1	PDB UniProtKB/TrEMBL GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	90	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Vertex Pharmaceuticals Inc. Curated by ChEMBL					Assay Description Inhibitory activity against hepatitis C virus NS3.4A protease				Bioorg Med Chem Lett 14: 1939-42 (2004) Article DOI: 10.1016/j.bmcl.2004.01.078 BindingDB Entry DOI: 10.7270/Q2862FVH
					More data for this Ligand-Target Pair
Genome polyprotein/Non-structural protein 4A (Hepatitis C virus)	BDBM50143472 ((4S,5R)-3-sec-Butyl-1-((R)-2-{2-cyclohexyl-2-[(hyd...) Show SMILES CCC[C@H](NC(=O)[C@@H]1[C@H](CCN1C(=O)[C@H](NC(=O)[C@H](NC(O)c1cnccn1)C1CCCCC1)C(C)(C)C)C(C)CC)C(=O)C(=O)NC1CC1 Show InChI InChI=1S/C37H59N7O6/c1-7-12-26(30(45)35(49)40-24-15-16-24)41-34(48)29-25(22(3)8-2)17-20-44(29)36(50)31(37(4,5)6)43-33(47)28(23-13-10-9-11-14-23)42-32(46)27-21-38-18-19-39-27/h18-19,21-26,28-29,31-32,42,46H,7-17,20H2,1-6H3,(H,40,49)(H,41,48)(H,43,47)/t22?,25-,26+,28-,29+,31+,32?/m1/s1	PDB UniProtKB/TrEMBL GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	100	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Vertex Pharmaceuticals Inc. Curated by ChEMBL					Assay Description Inhibitory activity against hepatitis C virus NS3.4A protease				Bioorg Med Chem Lett 14: 1939-42 (2004) Article DOI: 10.1016/j.bmcl.2004.01.078 BindingDB Entry DOI: 10.7270/Q2862FVH
					More data for this Ligand-Target Pair
Genome polyprotein/Non-structural protein 4A (Hepatitis C virus)	BDBM50143459 ((4S,5R)-3-Cyclohexyl-1-((R)-2-{2-cyclohexyl-2-[(hy...) Show SMILES CCC[C@H](NC(=O)[C@@H]1[C@H](CCN1C(=O)[C@H](NC(=O)[C@H](NC(O)c1cnccn1)C1CCCCC1)C(C)(C)C)C1CCCCC1)C(=O)C(=O)NC1CC1 Show InChI InChI=1S/C39H61N7O6/c1-5-12-28(32(47)37(51)42-26-17-18-26)43-36(50)31-27(24-13-8-6-9-14-24)19-22-46(31)38(52)33(39(2,3)4)45-35(49)30(25-15-10-7-11-16-25)44-34(48)29-23-40-20-21-41-29/h20-21,23-28,30-31,33-34,44,48H,5-19,22H2,1-4H3,(H,42,51)(H,43,50)(H,45,49)/t27-,28+,30-,31+,33+,34?/m1/s1	PDB UniProtKB/TrEMBL GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	100	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Vertex Pharmaceuticals Inc. Curated by ChEMBL					Assay Description Inhibitory activity against hepatitis C virus NS3.4A protease				Bioorg Med Chem Lett 14: 1939-42 (2004) Article DOI: 10.1016/j.bmcl.2004.01.078 BindingDB Entry DOI: 10.7270/Q2862FVH
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM50073348 (CHEMBL124161 | {(S)-3-[Cyclopentylmethyl-(4-methox...) Show SMILES COc1ccc(cc1)S(=O)(=O)N(C[C@@H](O)CN(CCc1ccccc1)C(=O)OC1CCSC1)CC1CCCC1 Show InChI InChI=1S/C29H40N2O6S2/c1-36-26-11-13-28(14-12-26)39(34,35)31(19-24-9-5-6-10-24)21-25(32)20-30(17-15-23-7-3-2-4-8-23)29(33)37-27-16-18-38-22-27/h2-4,7-8,11-14,24-25,27,32H,5-6,9-10,15-22H2,1H3/t25-,27?/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	104	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Vertex Pharmaceuticals Inc Curated by ChEMBL					Assay Description Binding affinity to HIV-1 protease was determined				Bioorg Med Chem Lett 8: 3631-6 (1999) BindingDB Entry DOI: 10.7270/Q2MC8Z5V
					More data for this Ligand-Target Pair
Genome polyprotein/Non-structural protein 4A (Hepatitis C virus)	BDBM50135430 (CHEMBL434033 | Naphthalene-2-carboxylic acid (3R,5...) Show SMILES CC[C@H](NC(=O)[C@@H]1C[C@H](CN1C(=O)[C@@H](NC(=O)[C@H](NC(=O)CCCCC(O)=O)C(C)C)C(C)C)OC(=O)c1ccc2ccccc2c1)C=O Show InChI InChI=1S/C36H48N4O9/c1-6-26(20-41)37-33(45)28-18-27(49-36(48)25-16-15-23-11-7-8-12-24(23)17-25)19-40(28)35(47)32(22(4)5)39-34(46)31(21(2)3)38-29(42)13-9-10-14-30(43)44/h7-8,11-12,15-17,20-22,26-28,31-32H,6,9-10,13-14,18-19H2,1-5H3,(H,37,45)(H,38,42)(H,39,46)(H,43,44)/t26-,27+,28-,31+,32-/m0/s1	PDB UniProtKB/TrEMBL GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	110	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Vertex Pharmaceuticals Inc. Curated by ChEMBL					Assay Description Inhibition of HCV (Hepatitis C Virus) NS3-4A protease.				Bioorg Med Chem Lett 13: 4059-63 (2003) BindingDB Entry DOI: 10.7270/Q2028QX4
					More data for this Ligand-Target Pair
Genome polyprotein/Non-structural protein 4A (Hepatitis C virus)	BDBM50143470 (2-((S)-3-{[(4S,5R)-3-sec-Butyl-1-((R)-3-methyl-2-{...) Show SMILES CCC[C@H](NC(=O)[C@@H]1[C@H](CCN1C(=O)[C@H](NC(=O)[C@H](NC(=O)c1cnccn1)C(C)C)C(C)C)C(C)CC)C(=O)C(=O)N[C@@H](Cc1ccccc1)C(O)=O Show InChI InChI=1S/C39H55N7O8/c1-8-13-27(33(47)37(51)43-28(39(53)54)20-25-14-11-10-12-15-25)42-36(50)32-26(24(7)9-2)16-19-46(32)38(52)31(23(5)6)45-35(49)30(22(3)4)44-34(48)29-21-40-17-18-41-29/h10-12,14-15,17-18,21-24,26-28,30-32H,8-9,13,16,19-20H2,1-7H3,(H,42,50)(H,43,51)(H,44,48)(H,45,49)(H,53,54)/t24?,26-,27+,28+,30-,31-,32+/m1/s1	PDB UniProtKB/TrEMBL GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	120	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Vertex Pharmaceuticals Inc. Curated by ChEMBL					Assay Description Inhibitory activity against hepatitis C virus NS3.4A protease				Bioorg Med Chem Lett 14: 1939-42 (2004) Article DOI: 10.1016/j.bmcl.2004.01.078 BindingDB Entry DOI: 10.7270/Q2862FVH
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM50073339 (CHEMBL331429 | {(S)-3-[Cyclopentylmethyl-(4-methox...) Show SMILES COc1ccc(cc1)S(=O)(=O)N(C[C@@H](O)CN(CCc1ccccc1)C(=O)OC(C)(C)C)CC1CCCC1 Show InChI InChI=1S/C29H42N2O6S/c1-29(2,3)37-28(33)30(19-18-23-10-6-5-7-11-23)21-25(32)22-31(20-24-12-8-9-13-24)38(34,35)27-16-14-26(36-4)15-17-27/h5-7,10-11,14-17,24-25,32H,8-9,12-13,18-22H2,1-4H3/t25-/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	125	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Vertex Pharmaceuticals Inc Curated by ChEMBL					Assay Description Binding affinity to HIV-1 protease was determined				Bioorg Med Chem Lett 8: 3631-6 (1999) BindingDB Entry DOI: 10.7270/Q2MC8Z5V
					More data for this Ligand-Target Pair
Genome polyprotein/Non-structural protein 4A (Hepatitis C virus)	BDBM50143469 ((4S,5S)-1-((R)-2-{2-Cyclohexyl-2-[(hydroxy-pyrazin...) Show SMILES CCC[C@H](NC(=O)[C@@H]1[C@@H](CC)CCN1C(=O)[C@H](NC(=O)[C@H](NC(O)c1cnccn1)C1CCCCC1)C(C)(C)C)C(=O)C(=O)NC1CC1 Show InChI InChI=1S/C35H55N7O6/c1-6-11-24(28(43)33(47)38-23-14-15-23)39-32(46)27-21(7-2)16-19-42(27)34(48)29(35(3,4)5)41-31(45)26(22-12-9-8-10-13-22)40-30(44)25-20-36-17-18-37-25/h17-18,20-24,26-27,29-30,40,44H,6-16,19H2,1-5H3,(H,38,47)(H,39,46)(H,41,45)/t21-,24-,26+,27-,29-,30?/m0/s1	PDB UniProtKB/TrEMBL GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	150	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Vertex Pharmaceuticals Inc. Curated by ChEMBL					Assay Description Inhibitory activity against hepatitis C virus NS3.4A protease				Bioorg Med Chem Lett 14: 1939-42 (2004) Article DOI: 10.1016/j.bmcl.2004.01.078 BindingDB Entry DOI: 10.7270/Q2862FVH
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM50073355 (CHEMBL123186 | {(S)-3-[Cyclopentylmethyl-(4-methox...) Show SMILES COc1ccc(cc1)S(=O)(=O)N(C[C@@H](O)CN(CCc1ccccc1)C(=O)Oc1ccccc1)CC1CCCC1 Show InChI InChI=1S/C31H38N2O6S/c1-38-28-16-18-30(19-17-28)40(36,37)33(22-26-12-8-9-13-26)24-27(34)23-32(21-20-25-10-4-2-5-11-25)31(35)39-29-14-6-3-7-15-29/h2-7,10-11,14-19,26-27,34H,8-9,12-13,20-24H2,1H3/t27-/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	173	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Vertex Pharmaceuticals Inc Curated by ChEMBL					Assay Description Binding affinity to HIV-1 protease was determined				Bioorg Med Chem Lett 8: 3631-6 (1999) BindingDB Entry DOI: 10.7270/Q2MC8Z5V
					More data for this Ligand-Target Pair
Genome polyprotein/Non-structural protein 4A (Hepatitis C virus)	BDBM50143471 ((4S,5S)-2-[1-((S)-(S)-1-Carboxy-2-phenyl-ethylamin...) Show SMILES CCC[C@H](NC(=O)[C@@H]1[C@H](CCN1C(=O)[C@H](NC(=O)[C@H](NC(=O)c1cnccn1)C(C)C)C(C)C)C(=O)OC)C(=O)C(=O)N[C@@H](Cc1ccccc1)C(O)=O Show InChI InChI=1S/C37H49N7O10/c1-7-11-24(30(45)34(49)41-25(36(51)52)18-22-12-9-8-10-13-22)40-33(48)29-23(37(53)54-6)14-17-44(29)35(50)28(21(4)5)43-32(47)27(20(2)3)42-31(46)26-19-38-15-16-39-26/h8-10,12-13,15-16,19-21,23-25,27-29H,7,11,14,17-18H2,1-6H3,(H,40,48)(H,41,49)(H,42,46)(H,43,47)(H,51,52)/t23-,24-,25-,27+,28+,29-/m0/s1	PDB UniProtKB/TrEMBL GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	180	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Vertex Pharmaceuticals Inc. Curated by ChEMBL					Assay Description Inhibitory activity against hepatitis C virus NS3.4A protease				Bioorg Med Chem Lett 14: 1939-42 (2004) Article DOI: 10.1016/j.bmcl.2004.01.078 BindingDB Entry DOI: 10.7270/Q2862FVH
					More data for this Ligand-Target Pair
Genome polyprotein/Non-structural protein 4A (Hepatitis C virus)	BDBM50141199 (3,4-Dihydro-1H-isoquinoline-2-carboxylic acid 5-[(...) Show SMILES CCCC(NC(=O)[C@@H]1C[C@H](CN1C(=O)[C@H](NC(=O)[C@H](NC(=O)c1cnccn1)C(C)C)C(C)C)OC(=O)N1CCc2ccccc2C1)C(=O)C(=O)NC(C)C(O)=O Show InChI InChI=1S/C39H52N8O10/c1-7-10-27(32(48)36(52)42-23(6)38(54)55)43-34(50)29-17-26(57-39(56)46-16-13-24-11-8-9-12-25(24)19-46)20-47(29)37(53)31(22(4)5)45-35(51)30(21(2)3)44-33(49)28-18-40-14-15-41-28/h8-9,11-12,14-15,18,21-23,26-27,29-31H,7,10,13,16-17,19-20H2,1-6H3,(H,42,52)(H,43,50)(H,44,49)(H,45,51)(H,54,55)/t23?,26-,27?,29+,30-,31-/m1/s1	PDB UniProtKB/TrEMBL GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	200	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Vertex Pharmaceuticals Inc. Curated by ChEMBL					Assay Description Binding inhibition of hepatitis C virus NS3.4A protease 2 using p-nitroaniline assay (pNA); <0.2 (0.18)				Bioorg Med Chem Lett 14: 1441-6 (2004) Article DOI: 10.1016/j.bmcl.2004.01.022 BindingDB Entry DOI: 10.7270/Q24Q7TD2
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM50073351 (CHEMBL333037 | {(S)-3-[Cyclopentylmethyl-(4-methox...) Show SMILES COc1ccc(cc1)S(=O)(=O)N(C[C@@H](O)CN(CCc1ccccc1)C(=O)OCc1ccncc1)CC1CCCC1 Show InChI InChI=1S/C31H39N3O6S/c1-39-29-11-13-30(14-12-29)41(37,38)34(21-26-9-5-6-10-26)23-28(35)22-33(20-17-25-7-3-2-4-8-25)31(36)40-24-27-15-18-32-19-16-27/h2-4,7-8,11-16,18-19,26,28,35H,5-6,9-10,17,20-24H2,1H3/t28-/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	200	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Vertex Pharmaceuticals Inc Curated by ChEMBL					Assay Description Binding affinity to HIV-1 protease was determined				Bioorg Med Chem Lett 8: 3631-6 (1999) BindingDB Entry DOI: 10.7270/Q2MC8Z5V
					More data for this Ligand-Target Pair
Genome polyprotein/Non-structural protein 4A (Hepatitis C virus)	BDBM50141206 (3,4-Dihydro-1H-isoquinoline-2-carboxylic acid (S)-...) Show SMILES CCCC(NC(=O)[C@@H]1C[C@H](CN1C(=O)[C@H](NC(=O)[C@H](NC(=O)c1cnccn1)C(C)C)C(C)C)OC(=O)N1CCc2ccccc2C1)C(=O)C(=O)N[C@@H](C)c1ccccc1 Show InChI InChI=1S/C44H56N8O8/c1-7-13-33(38(53)42(57)47-28(6)29-14-9-8-10-15-29)48-40(55)35-22-32(60-44(59)51-21-18-30-16-11-12-17-31(30)24-51)25-52(35)43(58)37(27(4)5)50-41(56)36(26(2)3)49-39(54)34-23-45-19-20-46-34/h8-12,14-17,19-20,23,26-28,32-33,35-37H,7,13,18,21-22,24-25H2,1-6H3,(H,47,57)(H,48,55)(H,49,54)(H,50,56)/t28-,32+,33?,35-,36+,37+/m0/s1	PDB UniProtKB/TrEMBL GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	<200	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Vertex Pharmaceuticals Inc. Curated by ChEMBL					Assay Description Binding inhibition of hepatitis C virus NS3.4A protease 2 using p-nitroaniline assay (pNA); <0.2 (0.10)				Bioorg Med Chem Lett 14: 1441-6 (2004) Article DOI: 10.1016/j.bmcl.2004.01.022 BindingDB Entry DOI: 10.7270/Q24Q7TD2
					More data for this Ligand-Target Pair
Matrix metalloproteinase-9 (Homo sapiens (Human))	BDBM26543 ((3R)-1-{[4-(but-2-yn-1-yloxy)benzene]sulfonyl}pyrr...) Show SMILES CC#CCOc1ccc(cc1)S(=O)(=O)N1CC[C@@H](S)C1 |r| Show InChI InChI=1S/C14H17NO3S2/c1-2-3-10-18-12-4-6-14(7-5-12)20(16,17)15-9-8-13(19)11-15/h4-7,13,19H,8-11H2,1H3/t13-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	200	-37.9	n/a	n/a	n/a	n/a	n/a	7.4	22
Vertex Pharmaceuticals					Assay Description A continuous assay was used in which the substrate is a synthetic peptide containing a fluorescent group (7-methoxycoumarin), which is quenched by en...				Bioorg Med Chem Lett 18: 44-8 (2008) Article DOI: 10.1016/j.bmcl.2007.11.014 BindingDB Entry DOI: 10.7270/Q2930RH8
					More data for this Ligand-Target Pair
Genome polyprotein/Non-structural protein 4A (Hepatitis C virus)	BDBM50141198 (3,4-Dihydro-1H-isoquinoline-2-carboxylic acid (S)-...) Show SMILES CCCC(NC(=O)[C@@H]1C[C@H](CN1C(=O)[C@H](NC(=O)[C@H](NC(=O)c1cnccn1)C(C)C)C(C)C)OC(=O)N1CCc2ccccc2C1)C(=O)C(=O)NCc1ccccc1 Show InChI InChI=1S/C43H54N8O8/c1-6-12-32(37(52)41(56)46-22-28-13-8-7-9-14-28)47-39(54)34-21-31(59-43(58)50-20-17-29-15-10-11-16-30(29)24-50)25-51(34)42(57)36(27(4)5)49-40(55)35(26(2)3)48-38(53)33-23-44-18-19-45-33/h7-11,13-16,18-19,23,26-27,31-32,34-36H,6,12,17,20-22,24-25H2,1-5H3,(H,46,56)(H,47,54)(H,48,53)(H,49,55)/t31-,32?,34+,35-,36-/m1/s1	PDB UniProtKB/TrEMBL GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	<200	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Vertex Pharmaceuticals Inc. Curated by ChEMBL					Assay Description Binding inhibition of hepatitis C virus NS3.4A protease 2 using p-nitroaniline assay (pNA); <0.2 (0.15)				Bioorg Med Chem Lett 14: 1441-6 (2004) Article DOI: 10.1016/j.bmcl.2004.01.022 BindingDB Entry DOI: 10.7270/Q24Q7TD2
					More data for this Ligand-Target Pair

Displayed 1 to 50 (of 209 total )  |  Next  |  Last  >>

Jump to: