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BDBM50037493 CHEMBL3356707

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

InChI Key: InChIKey=UEMQPCHQAQZIOF-VQIIKMDRSA-N

Data: 1 KI

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 50037493   
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)		BDBM50037493
PNG
(CHEMBL3356707)
Show SMILES COc1cc(Oc2ccc(cc2)[C@H](NC(=O)[C@H](CCCCCC=C)NC(=O)OC(C)(C)C)C(=O)Nc2ccccc2C(=O)NS(=O)(=O)CCCC=C)nc(n1)-c1ccccc1 |r|
Show InChI InChI=1S/C45H54N6O9S/c1-7-9-11-12-16-24-36(47-44(55)60-45(3,4)5)42(53)50-39(43(54)46-35-23-18-17-22-34(35)41(52)51-61(56,57)29-19-10-8-2)31-25-27-33(28-26-31)59-38-30-37(58-6)48-40(49-38)32-20-14-13-15-21-32/h7-8,13-15,17-18,20-23,25-28,30,36,39H,1-2,9-12,16,19,24,29H2,3-6H3,(H,46,54)(H,47,55)(H,50,53)(H,51,52)/t36-,39-/m0/s1
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Article
PubMed
 230n/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