BDBM50143464 3,4-Dihydro-1H-isoquinoline-2-carboxylic acid (3R,5S)-5-[(S)-1-((S)-1-carboxy-2-phenyl-ethylaminooxalyl)-butylcarbamoyl]-1-((R)-3-methyl-2-{(R)-3-methyl-2-[(pyrazine-2-carbonyl)-amino]-butyrylamino}-butyryl)-pyrrolidin-3-yl ester::CHEMBL368378

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

InChI Key: InChIKey=NFHAZLUKVPHWIG-QYLWBKKLSA-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 = 50143464   

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)	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