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BDBM50037499 CHEMBL3356702

SMILES: COc1ccc2c(Oc3ccc(cc3)[C@H](NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)Nc3ccccc3C(=O)NS(=O)(=O)c3ccccc3)cc(nc2c1)-c1ccccc1

InChI Key: InChIKey=CFDWQBMGMQRGRG-WMQSFMSKNA-N

Data: 1 KI

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 50037499   
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)
BDBM50037499
PNG
(CHEMBL3356702)
Show SMILES COc1ccc2c(Oc3ccc(cc3)[C@H](NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)Nc3ccccc3C(=O)NS(=O)(=O)c3ccccc3)cc(nc2c1)-c1ccccc1 |r|
Show InChI InChI=1/C48H49N5O9S/c1-47(2,3)42(52-46(57)62-48(4,5)6)45(56)51-41(44(55)50-37-21-15-14-20-36(37)43(54)53-63(58,59)34-18-12-9-13-19-34)31-22-24-32(25-23-31)61-40-29-38(30-16-10-8-11-17-30)49-39-28-33(60-7)26-27-35(39)40/h8-29,41-42H,1-7H3,(H,50,55)(H,51,56)(H,52,57)(H,53,54)/t41-,42+/s2
PDB

UniProtKB/TrEMBL

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
310n/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