BDBM50141188 3,4-Dihydro-1H-isoquinoline-2-carboxylic acid (S)-5-((R)-1-cyclobutylaminooxalyl-butylcarbamoyl)-1-((R)-3-methyl-2-{(R)-3-methyl-2-[(pyrazine-2-carbonyl)-amino]-butyrylamino}-butyryl)-pyrrolidin-3-yl ester::CHEMBL287035

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

InChI Key: InChIKey=VAQLHNZPTYOLTA-IYXKRGPMSA-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 = 50141188   

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)	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