BDBM50370545 CHEMBL1791289

SMILES: CCCC[C@H](NC(=O)[C@H]1Cc2ccccc2CN1C(=O)[C@H](CS)NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(O)=O)NC(C)=O)C(c1ccccc1)c1ccccc1)[C@H](C)CC)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O

InChI Key: InChIKey=NAFMHFOWWVFCTM-ASNPHEACSA-N

Data: 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 1 hit for monomerid = 50370545   

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)	BDBM50370545 (CHEMBL1791289) Show SMILES CCCC[C@H](NC(=O)[C@H]1Cc2ccccc2CN1C(=O)[C@H](CS)NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(O)=O)NC(C)=O)C(c1ccccc1)c1ccccc1)[C@H](C)CC)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O Show InChI InChI=1S/C72H95N11O17S/c1-5-7-27-50(64(92)79-55(39-84)68(96)77-52(63(73)91)34-44-28-30-49(86)31-29-44)76-69(97)57-36-47-25-17-18-26-48(47)38-83(57)72(100)56(40-101)80-66(94)53(35-43-19-11-8-12-20-43)78-70(98)61(41(3)6-2)81-71(99)62(60(45-21-13-9-14-22-45)46-23-15-10-16-24-46)82-65(93)51(32-33-58(87)88)75-67(95)54(37-59(89)90)74-42(4)85/h9-10,13-18,21-26,28-31,41,43,50-57,60-62,84,86,101H,5-8,11-12,19-20,27,32-40H2,1-4H3,(H2,73,91)(H,74,85)(H,75,95)(H,76,97)(H,77,96)(H,78,98)(H,79,92)(H,80,94)(H,81,99)(H,82,93)(H,87,88)(H,89,90)/t41-,50+,51+,52+,53+,54+,55+,56+,57-,61+,62+/m1/s1	PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	100	n/a	n/a	n/a	n/a	n/a	n/a
University of Wollongong Curated by ChEMBL					Assay Description Inhibitory concentration against hepatitis C virus NS3 protease				J Med Chem 48: 1-20 (2005) Article DOI: 10.1021/jm0400101 BindingDB Entry DOI: 10.7270/Q2XP75Q1
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