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BDBM50037494 CHEMBL3356706

SMILES: CC(C)(C)[C@H](NC(=O)OCCC=C)C(=O)N[C@H](C(=O)Nc1ccccc1C(=O)NS(=O)(=O)CCCC=C)c1ccc(Oc2cc(C=C)nc(n2)-c2ccccc2)cc1

InChI Key: InChIKey=NHMXXVRJRISJLC-OLNDZEETNA-N

Data: 1 KI

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 50037494   
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)
BDBM50037494
PNG
(CHEMBL3356706)
Show SMILES CC(C)(C)[C@H](NC(=O)OCCC=C)C(=O)N[C@H](C(=O)Nc1ccccc1C(=O)NS(=O)(=O)CCCC=C)c1ccc(Oc2cc(C=C)nc(n2)-c2ccccc2)cc1 |r|
Show InChI InChI=1/C43H48N6O8S/c1-7-10-17-27-58(54,55)49-39(50)33-20-15-16-21-34(33)45-40(51)36(47-41(52)37(43(4,5)6)48-42(53)56-26-11-8-2)29-22-24-32(25-23-29)57-35-28-31(9-3)44-38(46-35)30-18-13-12-14-19-30/h7-9,12-16,18-25,28,36-37H,1-3,10-11,17,26-27H2,4-6H3,(H,45,51)(H,47,52)(H,48,53)(H,49,50)/t36-,37+/s2
PDB

UniProtKB/TrEMBL

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
110n/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