BDBM50141210 3,4-Dihydro-1H-isoquinoline-2-carboxylic acid (S)-5-[(R)-1-(carboxymethyl-aminooxalyl)-butylcarbamoyl]-1-((R)-3-methyl-2-{(R)-3-methyl-2-[(pyrazine-2-carbonyl)-amino]-butyrylamino}-butyryl)-pyrrolidin-3-yl ester::CHEMBL285260

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

InChI Key: InChIKey=FOCDZTJNLGVNKR-CHBFEFAOSA-N

Data: 1 KI  1 IC50

Find this compound or compounds like it in BindingDB or PDB:

Substructure Similarity at least:  must be >=0.5 Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 2 hits for monomerid = 50141210   

Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kcal/mole	IC50 nM	Kd nM	EC50/IC50 nM	koff s-1	kon M-1s-1	pH	Temp °C
Hepatitis C virus serine protease, NS3/NS4A (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
Hepatitis C virus serine protease, NS3/NS4A (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	n/a	n/a	37	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 a reverse phase HPLC based assay; <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