Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 653.8 BDBM50152752

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB (change energy unit to kcal/mol)

Found 7 hits in this display   

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
Genome polyprotein (Hepatitis C virus)	BDBM50152752 ((S)-2-((S)-2-{(S)-3,3-Dimethyl-2-[(pyrazine-2-carb...) Show SMILES CCC[C@H](NC(=O)[C@@H]1C2CCCC2CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1cnccn1)C(C)(C)C)C(C)(C)C)C(=O)C(=O)NC1CC1 Show InChI InChI=1S/C34H51N7O6/c1-8-10-22(25(42)30(45)37-20-13-14-20)38-29(44)24-21-12-9-11-19(21)18-41(24)32(47)27(34(5,6)7)40-31(46)26(33(2,3)4)39-28(43)23-17-35-15-16-36-23/h15-17,19-22,24,26-27H,8-14,18H2,1-7H3,(H,37,45)(H,38,44)(H,39,43)(H,40,46)/t19?,21?,22?,24-,26+,27+/m0/s1	PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	160	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Lilly Research Laboratory Curated by ChEMBL					Assay Description Inhibition of HCV NS3 protease in the pNA based inhibition assay				Bioorg Med Chem Lett 14: 5007-11 (2004) Article DOI: 10.1016/j.bmcl.2004.07.007 BindingDB Entry DOI: 10.7270/Q29P314N
					More data for this Ligand-Target Pair
Cathepsin B (Homo sapiens (Human))	BDBM50152752 ((S)-2-((S)-2-{(S)-3,3-Dimethyl-2-[(pyrazine-2-carb...) Show SMILES CCC[C@H](NC(=O)[C@@H]1C2CCCC2CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1cnccn1)C(C)(C)C)C(C)(C)C)C(=O)C(=O)NC1CC1 Show InChI InChI=1S/C34H51N7O6/c1-8-10-22(25(42)30(45)37-20-13-14-20)38-29(44)24-21-12-9-11-19(21)18-41(24)32(47)27(34(5,6)7)40-31(46)26(33(2,3)4)39-28(43)23-17-35-15-16-36-23/h15-17,19-22,24,26-27H,8-14,18H2,1-7H3,(H,37,45)(H,38,44)(H,39,43)(H,40,46)/t19?,21?,22?,24-,26+,27+/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	3.90E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Lilly Research Laboratory Curated by ChEMBL					Assay Description Binding affinity towards human cathepsin B				Bioorg Med Chem Lett 14: 5007-11 (2004) Article DOI: 10.1016/j.bmcl.2004.07.007 BindingDB Entry DOI: 10.7270/Q29P314N
					More data for this Ligand-Target Pair
Trypsin (Homo sapiens (Human))	BDBM50152752 ((S)-2-((S)-2-{(S)-3,3-Dimethyl-2-[(pyrazine-2-carb...) Show SMILES CCC[C@H](NC(=O)[C@@H]1C2CCCC2CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1cnccn1)C(C)(C)C)C(C)(C)C)C(=O)C(=O)NC1CC1 Show InChI InChI=1S/C34H51N7O6/c1-8-10-22(25(42)30(45)37-20-13-14-20)38-29(44)24-21-12-9-11-19(21)18-41(24)32(47)27(34(5,6)7)40-31(46)26(33(2,3)4)39-28(43)23-17-35-15-16-36-23/h15-17,19-22,24,26-27H,8-14,18H2,1-7H3,(H,37,45)(H,38,44)(H,39,43)(H,40,46)/t19?,21?,22?,24-,26+,27+/m0/s1	PDB KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	>5.00E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Lilly Research Laboratory Curated by ChEMBL					Assay Description Binding affinity towards human trypsin				Bioorg Med Chem Lett 14: 5007-11 (2004) Article DOI: 10.1016/j.bmcl.2004.07.007 BindingDB Entry DOI: 10.7270/Q29P314N
					More data for this Ligand-Target Pair
Chymotrypsinogen B (Homo sapiens (Human))	BDBM50152752 ((S)-2-((S)-2-{(S)-3,3-Dimethyl-2-[(pyrazine-2-carb...) Show SMILES CCC[C@H](NC(=O)[C@@H]1C2CCCC2CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1cnccn1)C(C)(C)C)C(C)(C)C)C(=O)C(=O)NC1CC1 Show InChI InChI=1S/C34H51N7O6/c1-8-10-22(25(42)30(45)37-20-13-14-20)38-29(44)24-21-12-9-11-19(21)18-41(24)32(47)27(34(5,6)7)40-31(46)26(33(2,3)4)39-28(43)23-17-35-15-16-36-23/h15-17,19-22,24,26-27H,8-14,18H2,1-7H3,(H,37,45)(H,38,44)(H,39,43)(H,40,46)/t19?,21?,22?,24-,26+,27+/m0/s1	PDB MMDB Reactome pathway UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	>5.00E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Lilly Research Laboratory Curated by ChEMBL					Assay Description Binding affinity towards human Chymotrypsinogen				Bioorg Med Chem Lett 14: 5007-11 (2004) Article DOI: 10.1016/j.bmcl.2004.07.007 BindingDB Entry DOI: 10.7270/Q29P314N
					More data for this Ligand-Target Pair
Plasminogen (Homo sapiens (Human))	BDBM50152752 ((S)-2-((S)-2-{(S)-3,3-Dimethyl-2-[(pyrazine-2-carb...) Show SMILES CCC[C@H](NC(=O)[C@@H]1C2CCCC2CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1cnccn1)C(C)(C)C)C(C)(C)C)C(=O)C(=O)NC1CC1 Show InChI InChI=1S/C34H51N7O6/c1-8-10-22(25(42)30(45)37-20-13-14-20)38-29(44)24-21-12-9-11-19(21)18-41(24)32(47)27(34(5,6)7)40-31(46)26(33(2,3)4)39-28(43)23-17-35-15-16-36-23/h15-17,19-22,24,26-27H,8-14,18H2,1-7H3,(H,37,45)(H,38,44)(H,39,43)(H,40,46)/t19?,21?,22?,24-,26+,27+/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	>5.00E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Lilly Research Laboratory Curated by ChEMBL					Assay Description Binding affinity towards human plasmin				Bioorg Med Chem Lett 14: 5007-11 (2004) Article DOI: 10.1016/j.bmcl.2004.07.007 BindingDB Entry DOI: 10.7270/Q29P314N
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50152752 ((S)-2-((S)-2-{(S)-3,3-Dimethyl-2-[(pyrazine-2-carb...) Show SMILES CCC[C@H](NC(=O)[C@@H]1C2CCCC2CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1cnccn1)C(C)(C)C)C(C)(C)C)C(=O)C(=O)NC1CC1 Show InChI InChI=1S/C34H51N7O6/c1-8-10-22(25(42)30(45)37-20-13-14-20)38-29(44)24-21-12-9-11-19(21)18-41(24)32(47)27(34(5,6)7)40-31(46)26(33(2,3)4)39-28(43)23-17-35-15-16-36-23/h15-17,19-22,24,26-27H,8-14,18H2,1-7H3,(H,37,45)(H,38,44)(H,39,43)(H,40,46)/t19?,21?,22?,24-,26+,27+/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	>5.00E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Lilly Research Laboratory Curated by ChEMBL					Assay Description Binding affinity towards human thrombin				Bioorg Med Chem Lett 14: 5007-11 (2004) Article DOI: 10.1016/j.bmcl.2004.07.007 BindingDB Entry DOI: 10.7270/Q29P314N
					More data for this Ligand-Target Pair
Procathepsin L (Homo sapiens (Human))	BDBM50152752 ((S)-2-((S)-2-{(S)-3,3-Dimethyl-2-[(pyrazine-2-carb...) Show SMILES CCC[C@H](NC(=O)[C@@H]1C2CCCC2CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1cnccn1)C(C)(C)C)C(C)(C)C)C(=O)C(=O)NC1CC1 Show InChI InChI=1S/C34H51N7O6/c1-8-10-22(25(42)30(45)37-20-13-14-20)38-29(44)24-21-12-9-11-19(21)18-41(24)32(47)27(34(5,6)7)40-31(46)26(33(2,3)4)39-28(43)23-17-35-15-16-36-23/h15-17,19-22,24,26-27H,8-14,18H2,1-7H3,(H,37,45)(H,38,44)(H,39,43)(H,40,46)/t19?,21?,22?,24-,26+,27+/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	1.23E+5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Lilly Research Laboratory Curated by ChEMBL					Assay Description Binding affinity towards human cathepsin L				Bioorg Med Chem Lett 14: 5007-11 (2004) Article DOI: 10.1016/j.bmcl.2004.07.007 BindingDB Entry DOI: 10.7270/Q29P314N
					More data for this Ligand-Target Pair