Compile Data Set for Download or QSAR

Found 176 hits with Last Name = 'lu' and Initial = 'yp'   

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
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	6	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Binding affinity towards IL-1 beta converting enzyme (ICE)				Bioorg Med Chem Lett 4: 2359-2364 (1994) Article DOI: 10.1016/0960-894X(94)85040-2 BindingDB Entry DOI: 10.7270/Q2NG4QK5
					More data for this Ligand-Target Pair
Caspase-1 (Homo sapiens (Human))	BDBM50283345 ((S)-3-((S)-2-{(S)-2-[(S)-2-Acetylamino-3-(4-hydrox...) Show SMILES CC(C)[C@H](NC(=O)[C@H](Cc1cc(I)c(O)c(I)c1)NC(C)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(O)=O)C=O Show InChI InChI=1S/C23H30I2N4O8/c1-10(2)19(23(37)26-11(3)21(35)28-14(9-30)8-18(32)33)29-22(36)17(27-12(4)31)7-13-5-15(24)20(34)16(25)6-13/h5-6,9-11,14,17,19,34H,7-8H2,1-4H3,(H,26,37)(H,27,31)(H,28,35)(H,29,36)(H,32,33)/t11-,14-,17-,19-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL KEGG PC cid PC sid UniChem Similars	Article	7.5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Binding affinity towards IL-1 beta converting enzyme (ICE)				Bioorg Med Chem Lett 4: 2359-2364 (1994) Article DOI: 10.1016/0960-894X(94)85040-2 BindingDB Entry DOI: 10.7270/Q2NG4QK5
					More data for this Ligand-Target Pair
Caspase-1 (Homo sapiens (Human))	BDBM50290014 ((S)-2-((S)-2-{(S)-2-[(S)-2-Acetylamino-3-(4-hydrox...) 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)=O Show InChI InChI=1S/C23H32N4O9/c1-11(2)19(22(34)24-12(3)20(32)26-17(23(35)36)10-18(30)31)27-21(33)16(25-13(4)28)9-14-5-7-15(29)8-6-14/h5-8,11-12,16-17,19,29H,9-10H2,1-4H3,(H,24,34)(H,25,28)(H,26,32)(H,27,33)(H,30,31)(H,35,36)/t12-,16-,17-,19-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL KEGG PC cid PC sid UniChem Patents Similars	Article	9	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of IL-1 beta converting enzyme				Bioorg Med Chem Lett 7: 2181-2186 (1997) Article DOI: 10.1016/S0960-894X(97)00394-6 BindingDB Entry DOI: 10.7270/Q2VH5NT2
					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
Caspase-1 (Homo sapiens (Human))	BDBM50283348 ((S)-3-{(S)-2-[(S)-2-(3,3-Dichloro-propionylamino)-...) Show SMILES CC(C)[C@H](NC(=O)CC(Cl)Cl)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(O)=O)C=O Show InChI InChI=1S/C15H23Cl2N3O6/c1-7(2)13(20-11(22)5-10(16)17)15(26)18-8(3)14(25)19-9(6-21)4-12(23)24/h6-10,13H,4-5H2,1-3H3,(H,18,26)(H,19,25)(H,20,22)(H,23,24)/t8-,9-,13-/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	28	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Binding affinity towards IL-1 beta converting enzyme (ICE)				Bioorg Med Chem Lett 4: 2359-2364 (1994) Article DOI: 10.1016/0960-894X(94)85040-2 BindingDB Entry DOI: 10.7270/Q2NG4QK5
					More data for this Ligand-Target Pair
Protoporphyrinogen oxidase, chloroplastic (Nicotiana tabacum)	BDBM50486212 (CHEBI:9339 | SULFENTRAZONE) Show SMILES Cc1nn(-c2cc(NS(C)(=O)=O)c(Cl)cc2Cl)c(=O)n1C(F)F Show InChI InChI=1S/C11H10Cl2F2N4O3S/c1-5-16-19(11(20)18(5)10(14)15)9-4-8(17-23(2,21)22)6(12)3-7(9)13/h3-4,10,17H,1-2H3	KEGG UniProtKB/SwissProt DrugBank GoogleScholar AffyNet	Purchase MCE KEGG PC cid PC sid UniChem	Article PubMed	30	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Central China Normal University Curated by ChEMBL					Assay Description Inhibition of Nicotiana tabacum (tobacco) recombinant PPO assessed as protoporphyrinogen IX formation at room temperature by fluorimetric assay				Bioorg Med Chem 21: 3245-55 (2013) Article DOI: 10.1016/j.bmc.2013.03.056 BindingDB Entry DOI: 10.7270/Q2ZW1PTP
					More data for this Ligand-Target Pair
Caspase-1 (Homo sapiens (Human))	BDBM50283341 ((S)-3-{(S)-2-[(S)-2-((S)-2-Acetylamino-3-phenyl-pr...) Show SMILES CC(C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(C)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(O)=O)C=O Show InChI InChI=1S/C23H32N4O7/c1-13(2)20(23(34)24-14(3)21(32)26-17(12-28)11-19(30)31)27-22(33)18(25-15(4)29)10-16-8-6-5-7-9-16/h5-9,12-14,17-18,20H,10-11H2,1-4H3,(H,24,34)(H,25,29)(H,26,32)(H,27,33)(H,30,31)/t14-,17-,18-,20-/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	42	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Binding affinity towards IL-1 beta converting enzyme (ICE)				Bioorg Med Chem Lett 4: 2359-2364 (1994) Article DOI: 10.1016/0960-894X(94)85040-2 BindingDB Entry DOI: 10.7270/Q2NG4QK5
					More data for this Ligand-Target Pair
Caspase-1 (Homo sapiens (Human))	BDBM50290012 ((S)-2-{(S)-2-[(S)-3-Methyl-2-(3-phenyl-propionylam...) Show SMILES CC(C)[C@H](NC(=O)CCc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(O)=O)C(O)=O Show InChI InChI=1S/C21H29N3O7/c1-12(2)18(24-16(25)10-9-14-7-5-4-6-8-14)20(29)22-13(3)19(28)23-15(21(30)31)11-17(26)27/h4-8,12-13,15,18H,9-11H2,1-3H3,(H,22,29)(H,23,28)(H,24,25)(H,26,27)(H,30,31)/t13-,15-,18-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL KEGG PC cid PC sid UniChem Similars	Article	54	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of IL-1 beta converting enzyme				Bioorg Med Chem Lett 7: 2181-2186 (1997) Article DOI: 10.1016/S0960-894X(97)00394-6 BindingDB Entry DOI: 10.7270/Q2VH5NT2
					More data for this Ligand-Target Pair
Caspase-1 (Homo sapiens (Human))	BDBM50290009 ((S)-3-(2-{3-[2-Acetylamino-2-(4-hydroxy-phenyl)-ac...) Show SMILES CC(=O)NC(C(=O)Nc1ccc(Cc2ccccc2)n(CC(=O)N[C@@H](CC(O)=O)C=O)c1=O)c1ccc(O)cc1 Show InChI InChI=1S/C28H28N4O8/c1-17(34)29-26(19-7-10-22(35)11-8-19)27(39)31-23-12-9-21(13-18-5-3-2-4-6-18)32(28(23)40)15-24(36)30-20(16-33)14-25(37)38/h2-12,16,20,26,35H,13-15H2,1H3,(H,29,34)(H,30,36)(H,31,39)(H,37,38)/t20-,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	54	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of IL-1 beta converting enzyme				Bioorg Med Chem Lett 7: 2181-2186 (1997) Article DOI: 10.1016/S0960-894X(97)00394-6 BindingDB Entry DOI: 10.7270/Q2VH5NT2
					More data for this Ligand-Target Pair
Caspase-1 (Homo sapiens (Human))	BDBM50058529 ((S)-2-[(S)-2-((S)-2-Benzyloxycarbonylamino-3-methy...) 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)=O Show InChI InChI=1S/C20H27N3O8/c1-11(2)16(23-20(30)31-10-13-7-5-4-6-8-13)18(27)21-12(3)17(26)22-14(19(28)29)9-15(24)25/h4-8,11-12,14,16H,9-10H2,1-3H3,(H,21,27)(H,22,26)(H,23,30)(H,24,25)(H,28,29)/t12-,14-,16-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL KEGG PC cid PC sid UniChem Patents Similars	Article	55	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of IL-1 beta converting enzyme				Bioorg Med Chem Lett 7: 2181-2186 (1997) Article DOI: 10.1016/S0960-894X(97)00394-6 BindingDB Entry DOI: 10.7270/Q2VH5NT2
					More data for this Ligand-Target Pair
Caspase-1 (Homo sapiens (Human))	BDBM50283346 ((S)-3-[(S)-2-({(S)-2-[(S)-2-Acetylamino-3-(4-hydro...) Show SMILES CC(C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(C)=O)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(O)=O)C=O Show InChI InChI=1S/C24H34N4O8/c1-13(2)21(24(36)28(5)14(3)22(34)26-17(12-29)11-20(32)33)27-23(35)19(25-15(4)30)10-16-6-8-18(31)9-7-16/h6-9,12-14,17,19,21,31H,10-11H2,1-5H3,(H,25,30)(H,26,34)(H,27,35)(H,32,33)/t14-,17-,19-,21-/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	59	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Binding affinity towards IL-1 beta converting enzyme (ICE)				Bioorg Med Chem Lett 4: 2359-2364 (1994) Article DOI: 10.1016/0960-894X(94)85040-2 BindingDB Entry DOI: 10.7270/Q2NG4QK5
					More data for this Ligand-Target Pair
Protoporphyrinogen oxidase, chloroplastic (Nicotiana tabacum)	BDBM50488401 (CHEMBL2286233) Show SMILES CCOC(=O)CSc1nc2cc(c(F)cc2s1)-n1nc(C)n(C(F)F)c1=O Show InChI InChI=1S/C15H13F3N4O3S2/c1-3-25-12(23)6-26-14-19-9-5-10(8(16)4-11(9)27-14)22-15(24)21(13(17)18)7(2)20-22/h4-5,13H,3,6H2,1-2H3	KEGG UniProtKB/SwissProt DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	60	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Central China Normal University Curated by ChEMBL					Assay Description Inhibition of Nicotiana tabacum (tobacco) recombinant PPO assessed as protoporphyrinogen IX formation at room temperature by fluorimetric assay				Bioorg Med Chem 21: 3245-55 (2013) Article DOI: 10.1016/j.bmc.2013.03.056 BindingDB Entry DOI: 10.7270/Q2ZW1PTP
					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
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
Caspase-1 (Homo sapiens (Human))	BDBM50283338 ((S)-3-((S)-2-{(S)-2-[(S)-2-(Acetyl-methyl-amino)-3...) Show SMILES CC(C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)N(C)C(C)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(O)=O)C=O Show InChI InChI=1S/C24H34N4O8/c1-13(2)21(24(36)25-14(3)22(34)26-17(12-29)11-20(32)33)27-23(35)19(28(5)15(4)30)10-16-6-8-18(31)9-7-16/h6-9,12-14,17,19,21,31H,10-11H2,1-5H3,(H,25,36)(H,26,34)(H,27,35)(H,32,33)/t14-,17-,19-,21-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article	120	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Binding affinity towards IL-1 beta converting enzyme (ICE)				Bioorg Med Chem Lett 4: 2359-2364 (1994) Article DOI: 10.1016/0960-894X(94)85040-2 BindingDB Entry DOI: 10.7270/Q2NG4QK5
					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
Caspase-1 (Homo sapiens (Human))	BDBM50290006 ((S)-3-{2-[6-Benzyl-2-oxo-3-(3-phenyl-propionylamin...) Show SMILES OC(=O)C[C@H](NC(=O)Cn1c(Cc2ccccc2)ccc(NC(=O)CCc2ccccc2)c1=O)C=O Show InChI InChI=1S/C27H27N3O6/c31-18-21(16-26(34)35)28-25(33)17-30-22(15-20-9-5-2-6-10-20)12-13-23(27(30)36)29-24(32)14-11-19-7-3-1-4-8-19/h1-10,12-13,18,21H,11,14-17H2,(H,28,33)(H,29,32)(H,34,35)/t21-/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	150	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of IL-1 beta converting enzyme				Bioorg Med Chem Lett 7: 2181-2186 (1997) Article DOI: 10.1016/S0960-894X(97)00394-6 BindingDB Entry DOI: 10.7270/Q2VH5NT2
					More data for this Ligand-Target Pair
Caspase-1 (Homo sapiens (Human))	BDBM50290015 ((S)-4-Oxo-3-{(S)-2-[2-oxo-3-(3-phenyl-propionylami...) Show SMILES C[C@@H](C(=O)N[C@@H](CC(O)=O)C=O)n1cccc(NC(=O)CCc2ccccc2)c1=O Show InChI InChI=1S/C21H23N3O6/c1-14(20(29)22-16(13-25)12-19(27)28)24-11-5-8-17(21(24)30)23-18(26)10-9-15-6-3-2-4-7-15/h2-8,11,13-14,16H,9-10,12H2,1H3,(H,22,29)(H,23,26)(H,27,28)/t14-,16-/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	150	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of IL-1 beta converting enzyme				Bioorg Med Chem Lett 7: 2181-2186 (1997) Article DOI: 10.1016/S0960-894X(97)00394-6 BindingDB Entry DOI: 10.7270/Q2VH5NT2
					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
Protoporphyrinogen oxidase, chloroplastic (Nicotiana tabacum)	BDBM50488398 (CHEMBL2286231) Show SMILES Cc1nn(-c2cc3nc(SCC=C)sc3cc2F)c(=O)n1C(F)F Show InChI InChI=1S/C14H11F3N4OS2/c1-3-4-23-13-18-9-6-10(8(15)5-11(9)24-13)21-14(22)20(12(16)17)7(2)19-21/h3,5-6,12H,1,4H2,2H3	KEGG UniProtKB/SwissProt DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	200	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Central China Normal University Curated by ChEMBL					Assay Description Inhibition of Nicotiana tabacum (tobacco) recombinant PPO assessed as protoporphyrinogen IX formation at room temperature by fluorimetric assay				Bioorg Med Chem 21: 3245-55 (2013) Article DOI: 10.1016/j.bmc.2013.03.056 BindingDB Entry DOI: 10.7270/Q2ZW1PTP
					More data for this Ligand-Target Pair
Genome polyprotein/Non-structural protein 4A (Hepatitis C virus)	BDBM50141194 (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)c1ccccc1 Show InChI InChI=1S/C42H51N7O8/c1-6-12-31(37(51)36(50)28-14-8-7-9-15-28)45-39(53)33-21-30(57-42(56)48-20-17-27-13-10-11-16-29(27)23-48)24-49(33)41(55)35(26(4)5)47-40(54)34(25(2)3)46-38(52)32-22-43-18-19-44-32/h7-11,13-16,18-19,22,25-26,30-31,33-35H,6,12,17,20-21,23-24H2,1-5H3,(H,45,53)(H,46,52)(H,47,54)/t30-,31?,33+,34-,35-/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 (0.03)				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
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
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
Genome polyprotein/Non-structural protein 4A (Hepatitis C virus)	BDBM50141210 (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)NCC(O)=O Show InChI InChI=1S/C38H50N8O10/c1-6-9-26(32(49)36(53)41-18-29(47)48)42-34(51)28-16-25(56-38(55)45-15-12-23-10-7-8-11-24(23)19-45)20-46(28)37(54)31(22(4)5)44-35(52)30(21(2)3)43-33(50)27-17-39-13-14-40-27/h7-8,10-11,13-14,17,21-22,25-26,28,30-31H,6,9,12,15-16,18-20H2,1-5H3,(H,41,53)(H,42,51)(H,43,50)(H,44,52)(H,47,48)/t25-,26?,28+,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 (0.15)				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
Genome polyprotein/Non-structural protein 4A (Hepatitis C virus)	BDBM50141196 (1-[3-methyl-2-[2-methyl-1-(2-pyrazinylcarboxamido)...) 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)C(=O)c1cccc2ccccc12 Show InChI InChI=1S/C49H58N8O9/c1-7-13-37(43(59)47(63)52-30(6)42(58)36-19-12-17-32-15-10-11-18-35(32)36)53-45(61)39-24-34(66-49(65)56-23-20-31-14-8-9-16-33(31)26-56)27-57(39)48(64)41(29(4)5)55-46(62)40(28(2)3)54-44(60)38-25-50-21-22-51-38/h8-12,14-19,21-22,25,28-30,34,37,39-41H,7,13,20,23-24,26-27H2,1-6H3,(H,52,63)(H,53,61)(H,54,60)(H,55,62)/t30-,34+,37?,39-,40+,41+/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 (0.18)				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
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
Genome polyprotein (Hepatitis C virus)	BDBM50141203 (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)NCCc1ccccc1 Show InChI InChI=1S/C44H56N8O8/c1-6-12-33(38(53)42(57)47-19-17-29-13-8-7-9-14-29)48-40(55)35-23-32(60-44(59)51-22-18-30-15-10-11-16-31(30)25-51)26-52(35)43(58)37(28(4)5)50-41(56)36(27(2)3)49-39(54)34-24-45-20-21-46-34/h7-11,13-16,20-21,24,27-28,32-33,35-37H,6,12,17-19,22-23,25-26H2,1-5H3,(H,47,57)(H,48,55)(H,49,54)(H,50,56)/t32-,33?,35+,36-,37-/m1/s1	PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	210	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)				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
Protoporphyrinogen oxidase, chloroplastic (Nicotiana tabacum)	BDBM50488385 (CHEMBL2286232) Show SMILES CCCCSc1nc2cc(c(F)cc2s1)-n1nc(C)n(C(F)F)c1=O Show InChI InChI=1S/C15H15F3N4OS2/c1-3-4-5-24-14-19-10-7-11(9(16)6-12(10)25-14)22-15(23)21(13(17)18)8(2)20-22/h6-7,13H,3-5H2,1-2H3	KEGG UniProtKB/SwissProt DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	210	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Central China Normal University Curated by ChEMBL					Assay Description Inhibition of Nicotiana tabacum (tobacco) recombinant PPO assessed as protoporphyrinogen IX formation at room temperature by fluorimetric assay				Bioorg Med Chem 21: 3245-55 (2013) Article DOI: 10.1016/j.bmc.2013.03.056 BindingDB Entry DOI: 10.7270/Q2ZW1PTP
					More data for this Ligand-Target Pair
Genome polyprotein/Non-structural protein 4A (Hepatitis C virus)	BDBM50143473 (2-((S)-3-{[(4S,5S)-3-Allyl-1-((R)-3-methyl-2-{(R)-...) Show SMILES CCC[C@H](NC(=O)[C@@H]1[C@@H](CC=C)CCN1C(=O)[C@H](NC(=O)[C@H](NC(=O)c1cnccn1)C(C)C)C(C)C)C(=O)C(=O)N[C@@H](Cc1ccccc1)C(O)=O Show InChI InChI=1S/C38H51N7O8/c1-7-12-25-16-19-45(37(51)30(23(5)6)44-34(48)29(22(3)4)43-33(47)28-21-39-17-18-40-28)31(25)35(49)41-26(13-8-2)32(46)36(50)42-27(38(52)53)20-24-14-10-9-11-15-24/h7,9-11,14-15,17-18,21-23,25-27,29-31H,1,8,12-13,16,19-20H2,2-6H3,(H,41,49)(H,42,50)(H,43,47)(H,44,48)(H,52,53)/t25-,26-,27-,29+,30+,31-/m0/s1	PDB UniProtKB/TrEMBL GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	210	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)	BDBM50141202 (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)NC1CC1 Show InChI InChI=1S/C39H52N8O8/c1-6-9-28(33(48)37(52)42-26-12-13-26)43-35(50)30-18-27(55-39(54)46-17-14-24-10-7-8-11-25(24)20-46)21-47(30)38(53)32(23(4)5)45-36(51)31(22(2)3)44-34(49)29-19-40-15-16-41-29/h7-8,10-11,15-16,19,22-23,26-28,30-32H,6,9,12-14,17-18,20-21H2,1-5H3,(H,42,52)(H,43,50)(H,44,49)(H,45,51)/t27-,28?,30+,31-,32-/m1/s1	PDB UniProtKB/TrEMBL GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	<220	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
Genome polyprotein/Non-structural protein 4A (Hepatitis C virus)	BDBM50143462 (2-((S)-3-{[(4S,5S)-3-Ethyl-1-((R)-3-methyl-2-{(R)-...) Show SMILES CCC[C@H](NC(=O)[C@@H]1[C@@H](CC)CCN1C(=O)[C@H](NC(=O)[C@H](NC(=O)c1cnccn1)C(C)C)C(C)C)C(=O)C(=O)N[C@@H](Cc1ccccc1)C(O)=O Show InChI InChI=1S/C37H51N7O8/c1-7-12-25(31(45)35(49)41-26(37(51)52)19-23-13-10-9-11-14-23)40-34(48)30-24(8-2)15-18-44(30)36(50)29(22(5)6)43-33(47)28(21(3)4)42-32(46)27-20-38-16-17-39-27/h9-11,13-14,16-17,20-22,24-26,28-30H,7-8,12,15,18-19H2,1-6H3,(H,40,48)(H,41,49)(H,42,46)(H,43,47)(H,51,52)/t24-,25-,26-,28+,29+,30-/m0/s1	PDB UniProtKB/TrEMBL GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	220	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
Protoporphyrinogen oxidase, chloroplastic (Nicotiana tabacum)	BDBM50488397 (CHEMBL2286234) Show SMILES CCOC(=O)C(C)Sc1nc2cc(c(F)cc2s1)-n1nc(C)n(C(F)F)c1=O Show InChI InChI=1S/C16H15F3N4O3S2/c1-4-26-13(24)7(2)27-15-20-10-6-11(9(17)5-12(10)28-15)23-16(25)22(14(18)19)8(3)21-23/h5-7,14H,4H2,1-3H3	KEGG UniProtKB/SwissProt DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	240	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Central China Normal University Curated by ChEMBL					Assay Description Inhibition of Nicotiana tabacum (tobacco) recombinant PPO assessed as protoporphyrinogen IX formation at room temperature by fluorimetric assay				Bioorg Med Chem 21: 3245-55 (2013) Article DOI: 10.1016/j.bmc.2013.03.056 BindingDB Entry DOI: 10.7270/Q2ZW1PTP
					More data for this Ligand-Target Pair
Genome polyprotein/Non-structural protein 4A (Hepatitis C virus)	BDBM50143467 ((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)C1CCCC1)C(=O)C(=O)NC1CC1 Show InChI InChI=1S/C38H59N7O6/c1-5-11-27(31(46)36(50)41-25-16-17-25)42-35(49)30-26(23-12-9-10-13-23)18-21-45(30)37(51)32(38(2,3)4)44-34(48)29(24-14-7-6-8-15-24)43-33(47)28-22-39-19-20-40-28/h19-20,22-27,29-30,32-33,43,47H,5-18,21H2,1-4H3,(H,41,50)(H,42,49)(H,44,48)/t26-,27+,29-,30+,32+,33?/m1/s1	PDB UniProtKB/TrEMBL GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	250	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
Protoporphyrinogen oxidase, chloroplastic (Nicotiana tabacum)	BDBM50488382 (CHEMBL2286235) Show SMILES COC(=O)Sc1nc2cc(c(F)cc2s1)-n1nc(C)n(C(F)F)c1=O Show InChI InChI=1S/C13H9F3N4O3S2/c1-5-18-20(12(21)19(5)10(15)16)8-4-7-9(3-6(8)14)24-11(17-7)25-13(22)23-2/h3-4,10H,1-2H3	KEGG UniProtKB/SwissProt DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	290	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Central China Normal University Curated by ChEMBL					Assay Description Inhibition of Nicotiana tabacum (tobacco) recombinant PPO assessed as protoporphyrinogen IX formation at room temperature by fluorimetric assay				Bioorg Med Chem 21: 3245-55 (2013) Article DOI: 10.1016/j.bmc.2013.03.056 BindingDB Entry DOI: 10.7270/Q2ZW1PTP
					More data for this Ligand-Target Pair
Genome polyprotein (Hepatitis C virus)	BDBM50141186 (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)NCc1nnn[nH]1 Show InChI InChI=1S/C38H50N12O8/c1-6-9-26(32(51)36(55)41-18-29-45-47-48-46-29)42-34(53)28-16-25(58-38(57)49-15-12-23-10-7-8-11-24(23)19-49)20-50(28)37(56)31(22(4)5)44-35(54)30(21(2)3)43-33(52)27-17-39-13-14-40-27/h7-8,10-11,13-14,17,21-22,25-26,28,30-31H,6,9,12,15-16,18-20H2,1-5H3,(H,41,55)(H,42,53)(H,43,52)(H,44,54)(H,45,46,47,48)/t25-,26?,28+,30-,31-/m1/s1	PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	290	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)				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
Protoporphyrinogen oxidase, chloroplastic (Nicotiana tabacum)	BDBM50488396 (CHEMBL2286230) Show SMILES CCCSc1nc2cc(c(F)cc2s1)-n1nc(C)n(C(F)F)c1=O Show InChI InChI=1S/C14H13F3N4OS2/c1-3-4-23-13-18-9-6-10(8(15)5-11(9)24-13)21-14(22)20(12(16)17)7(2)19-21/h5-6,12H,3-4H2,1-2H3	KEGG UniProtKB/SwissProt DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	300	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Central China Normal University Curated by ChEMBL					Assay Description Inhibition of Nicotiana tabacum (tobacco) recombinant PPO assessed as protoporphyrinogen IX formation at room temperature by fluorimetric assay				Bioorg Med Chem 21: 3245-55 (2013) Article DOI: 10.1016/j.bmc.2013.03.056 BindingDB Entry DOI: 10.7270/Q2ZW1PTP
					More data for this Ligand-Target Pair
Genome polyprotein/Non-structural protein 4A (Hepatitis C virus)	BDBM50143466 ((4S,5S)-3-Benzyl-1-((R)-2-{2-cyclohexyl-2-[(hydrox...) Show SMILES CCC[C@H](NC(=O)[C@@H]1[C@@H](Cc2ccccc2)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/C40H57N7O6/c1-5-12-29(33(48)38(52)43-28-17-18-28)44-37(51)32-27(23-25-13-8-6-9-14-25)19-22-47(32)39(53)34(40(2,3)4)46-36(50)31(26-15-10-7-11-16-26)45-35(49)30-24-41-20-21-42-30/h6,8-9,13-14,20-21,24,26-29,31-32,34-35,45,49H,5,7,10-12,15-19,22-23H2,1-4H3,(H,43,52)(H,44,51)(H,46,50)/t27-,29+,31-,32+,34+,35?/m1/s1	PDB UniProtKB/TrEMBL GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	310	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)	BDBM50143468 ((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(CC)CC)C(=O)C(=O)NC1CC1 Show InChI InChI=1S/C38H61N7O6/c1-7-13-27(31(46)36(50)41-25-16-17-25)42-35(49)30-26(23(8-2)9-3)18-21-45(30)37(51)32(38(4,5)6)44-34(48)29(24-14-11-10-12-15-24)43-33(47)28-22-39-19-20-40-28/h19-20,22-27,29-30,32-33,43,47H,7-18,21H2,1-6H3,(H,41,50)(H,42,49)(H,44,48)/t26-,27+,29-,30+,32+,33?/m1/s1	PDB UniProtKB/TrEMBL GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	330	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)	BDBM50135432 (CHEMBL340890 | 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)c1cnccn1)C(C)C)C(C)C)OC(=O)c1ccc2ccccc2c1)C=O Show InChI InChI=1S/C35H42N6O7/c1-6-25(19-42)38-32(44)28-16-26(48-35(47)24-12-11-22-9-7-8-10-23(22)15-24)18-41(28)34(46)30(21(4)5)40-33(45)29(20(2)3)39-31(43)27-17-36-13-14-37-27/h7-15,17,19-21,25-26,28-30H,6,16,18H2,1-5H3,(H,38,44)(H,39,43)(H,40,45)/t25-,26+,28-,29+,30+/m0/s1	PDB UniProtKB/TrEMBL GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	400	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 (Hepatitis C virus)	BDBM50141207 (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)Cc1ccccc1 Show InChI InChI=1S/C43H53N7O8/c1-6-12-32(38(52)35(51)21-28-13-8-7-9-14-28)46-40(54)34-22-31(58-43(57)49-20-17-29-15-10-11-16-30(29)24-49)25-50(34)42(56)37(27(4)5)48-41(55)36(26(2)3)47-39(53)33-23-44-18-19-45-33/h7-11,13-16,18-19,23,26-27,31-32,34,36-37H,6,12,17,20-22,24-25H2,1-5H3,(H,46,54)(H,47,53)(H,48,55)/t31-,32?,34+,36-,37-/m1/s1	PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	430	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)				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
Genome polyprotein/Non-structural protein 4A (Hepatitis C virus)	BDBM50143460 ((2S,3R)-3-tert-Butyl-1-((R)-2-{(R)-2-cyclohexyl-2-...) 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)C(=O)C(=O)NC1CC1 Show InChI InChI=1S/C37H59N7O6/c1-8-12-25(29(45)34(49)40-23-15-16-23)41-33(48)28-24(36(2,3)4)17-20-44(28)35(50)30(37(5,6)7)43-32(47)27(22-13-10-9-11-14-22)42-31(46)26-21-38-18-19-39-26/h18-19,21-25,27-28,30-31,42,46H,8-17,20H2,1-7H3,(H,40,49)(H,41,48)(H,43,47)/t24-,25-,27+,28-,30-,31?/m0/s1	PDB UniProtKB/TrEMBL GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	460	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
Caspase-1 (Homo sapiens (Human))	BDBM50283343 (3-((S)-2-{(S)-2-[(S)-2-((S)-Acetylamino)-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=NNC(N)=O |w:34.35| Show InChI InChI=1S/C24H35N7O8/c1-12(2)20(30-22(37)18(28-14(4)32)9-15-5-7-17(33)8-6-15)23(38)27-13(3)21(36)29-16(10-19(34)35)11-26-31-24(25)39/h5-8,11-13,16,18,20,33H,9-10H2,1-4H3,(H,27,38)(H,28,32)(H,29,36)(H,30,37)(H,34,35)(H3,25,31,39)/t13-,16-,18-,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	500	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Binding affinity towards IL-1 beta converting enzyme (ICE)				Bioorg Med Chem Lett 4: 2359-2364 (1994) Article DOI: 10.1016/0960-894X(94)85040-2 BindingDB Entry DOI: 10.7270/Q2NG4QK5
					More data for this Ligand-Target Pair
Protoporphyrinogen oxidase, chloroplastic (Nicotiana tabacum)	BDBM50488395 (CHEMBL2286229) Show SMILES CSc1nc2cc(c(F)cc2s1)-n1nc(C)n(C(F)F)c1=O Show InChI InChI=1S/C12H9F3N4OS2/c1-5-17-19(12(20)18(5)10(14)15)8-4-7-9(3-6(8)13)22-11(16-7)21-2/h3-4,10H,1-2H3	KEGG UniProtKB/SwissProt DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	510	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Central China Normal University Curated by ChEMBL					Assay Description Inhibition of Nicotiana tabacum (tobacco) recombinant PPO assessed as protoporphyrinogen IX formation at room temperature by fluorimetric assay				Bioorg Med Chem 21: 3245-55 (2013) Article DOI: 10.1016/j.bmc.2013.03.056 BindingDB Entry DOI: 10.7270/Q2ZW1PTP
					More data for this Ligand-Target Pair
Genome polyprotein (Hepatitis C virus)	BDBM50141193 (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)NC(C)C Show InChI InChI=1S/C39H54N8O8/c1-8-11-28(33(48)37(52)42-24(6)7)43-35(50)30-18-27(55-39(54)46-17-14-25-12-9-10-13-26(25)20-46)21-47(30)38(53)32(23(4)5)45-36(51)31(22(2)3)44-34(49)29-19-40-15-16-41-29/h9-10,12-13,15-16,19,22-24,27-28,30-32H,8,11,14,17-18,20-21H2,1-7H3,(H,42,52)(H,43,50)(H,44,49)(H,45,51)/t27-,28?,30+,31-,32-/m1/s1	PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	520	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)				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
Genome polyprotein (Hepatitis C virus)	BDBM50141212 (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)NC(CO)C(O)=O Show InChI InChI=1S/C39H52N8O11/c1-6-9-26(32(49)36(53)43-28(20-48)38(55)56)42-34(51)29-16-25(58-39(57)46-15-12-23-10-7-8-11-24(23)18-46)19-47(29)37(54)31(22(4)5)45-35(52)30(21(2)3)44-33(50)27-17-40-13-14-41-27/h7-8,10-11,13-14,17,21-22,25-26,28-31,48H,6,9,12,15-16,18-20H2,1-5H3,(H,42,51)(H,43,53)(H,44,50)(H,45,52)(H,55,56)/t25-,26?,28?,29+,30-,31-/m1/s1	PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	540	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)				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
Protoporphyrinogen oxidase, chloroplastic (Nicotiana tabacum)	BDBM50488402 (CHEMBL2286467) Show SMILES CCOC(=O)Sc1nc2cc(c(F)cc2s1)-n1nc(C)n(C(F)F)c1=O Show InChI InChI=1S/C14H11F3N4O3S2/c1-3-24-14(23)26-12-18-8-5-9(7(15)4-10(8)25-12)21-13(22)20(11(16)17)6(2)19-21/h4-5,11H,3H2,1-2H3	KEGG UniProtKB/SwissProt DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	580	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Central China Normal University Curated by ChEMBL					Assay Description Inhibition of Nicotiana tabacum (tobacco) recombinant PPO assessed as protoporphyrinogen IX formation at room temperature by fluorimetric assay				Bioorg Med Chem 21: 3245-55 (2013) Article DOI: 10.1016/j.bmc.2013.03.056 BindingDB Entry DOI: 10.7270/Q2ZW1PTP
					More data for this Ligand-Target Pair
Genome polyprotein (Hepatitis C virus)	BDBM50141188 (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)NC1CCC1 Show InChI InChI=1S/C40H54N8O8/c1-6-10-29(34(49)38(53)43-27-13-9-14-27)44-36(51)31-19-28(56-40(55)47-18-15-25-11-7-8-12-26(25)21-47)22-48(31)39(54)33(24(4)5)46-37(52)32(23(2)3)45-35(50)30-20-41-16-17-42-30/h7-8,11-12,16-17,20,23-24,27-29,31-33H,6,9-10,13-15,18-19,21-22H2,1-5H3,(H,43,53)(H,44,51)(H,45,50)(H,46,52)/t28-,29?,31+,32-,33-/m1/s1	PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	800	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)				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

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