BDBM50141197 3,4-Dihydro-1H-isoquinoline-2-carboxylic acid (S)-5-[(R)-1-(carboxymethyl-phenyl-aminooxalyl)-butylcarbamoyl]-1-((R)-3-methyl-2-{(R)-3-methyl-2-[(pyrazine-2-carbonyl)-amino]-butyrylamino}-butyryl)-pyrrolidin-3-yl ester::CHEMBL433433

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(CC(O)=O)c1ccccc1

InChI Key: InChIKey=NFAJAGIAZBRBMX-UHGNESSASA-N

Data: 1 KI

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 1 hit for monomerid = 50141197   

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)	BDBM50141197 (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(CC(O)=O)c1ccccc1 Show InChI InChI=1S/C44H54N8O10/c1-6-12-32(38(55)43(60)51(25-35(53)54)30-15-8-7-9-16-30)47-40(57)34-21-31(62-44(61)50-20-17-28-13-10-11-14-29(28)23-50)24-52(34)42(59)37(27(4)5)49-41(58)36(26(2)3)48-39(56)33-22-45-18-19-46-33/h7-11,13-16,18-19,22,26-27,31-32,34,36-37H,6,12,17,20-21,23-25H2,1-5H3,(H,47,57)(H,48,56)(H,49,58)(H,53,54)/t31-,32?,34+,36-,37-/m1/s1	PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	1.63E+3	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