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BDBM50037491 CHEMBL3356708

SMILES: COc1cc(Oc2ccc(cc2)[C@H](NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)Nc2ccccc2C(=O)NS(=O)(=O)CCCC=C)nc(n1)-c1ccccc1

InChI Key: InChIKey=IWMOWNMRTCQZIR-OIDHKYIRSA-N

Data: 1 KI

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 50037491   
Target/Host
(Institution)		LigandTarget/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		pHTemp
°C
Nonstructural protein NS3-4A


(Hepatitis C virus)		BDBM50037491
PNG
(CHEMBL3356708)
Show SMILES COc1cc(Oc2ccc(cc2)[C@H](NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)Nc2ccccc2C(=O)NS(=O)(=O)CCCC=C)nc(n1)-c1ccccc1 |r|
Show InChI InChI=1S/C42H50N6O9S/c1-9-10-16-25-58(53,54)48-37(49)30-19-14-15-20-31(30)43-38(50)34(46-39(51)35(41(2,3)4)47-40(52)57-42(5,6)7)27-21-23-29(24-22-27)56-33-26-32(55-8)44-36(45-33)28-17-12-11-13-18-28/h9,11-15,17-24,26,34-35H,1,10,16,25H2,2-8H3,(H,43,50)(H,46,51)(H,47,52)(H,48,49)/t34-,35+/m0/s1
PDB

UniProtKB/TrEMBL

B.MOAD
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AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
Article
PubMed
 95n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of HCV genotype 1a NS3/4A protease using Ac-DED(Edans)EEAbu-psi[COO]ASK(Dabcyl)-NH2 as substrate by FRET assay

Bioorg Med Chem 22: 6595-615 (2015)


Article DOI: 10.1016/j.bmc.2014.10.010
BindingDB Entry DOI: 10.7270/Q2GX4D50
More data for this
Ligand-Target Pair