new BindingDB logo
myBDB logout

BDBM50037446 CHEMBL3356718

SMILES: CC(C)(C)[C@@H]1NC(=O)OCC\C=C\c2cc(Oc3ccc(cc3)[C@H](NC1=O)C(=O)Nc1ccccc1C(=O)NS(=O)(=O)CCCC=C)nc(n2)-c1ccccc1

InChI Key: InChIKey=DNDWAIYZEKSILT-YETAUQBUNA-N

Data: 1 KI

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 = 50037446   
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)
BDBM50037446
PNG
(CHEMBL3356718)
Show SMILES CC(C)(C)[C@@H]1NC(=O)OCC\C=C\c2cc(Oc3ccc(cc3)[C@H](NC1=O)C(=O)Nc1ccccc1C(=O)NS(=O)(=O)CCCC=C)nc(n2)-c1ccccc1 |r,t:11|
Show InChI InChI=1/C41H44N6O8S/c1-5-6-14-25-56(52,53)47-37(48)31-18-10-11-19-32(31)43-38(49)34-27-20-22-30(23-21-27)55-33-26-29(42-36(44-33)28-15-8-7-9-16-28)17-12-13-24-54-40(51)46-35(39(50)45-34)41(2,3)4/h5,7-12,15-23,26,34-35H,1,6,13-14,24-25H2,2-4H3,(H,43,49)(H,45,50)(H,46,51)(H,47,48)/b17-12+/t34-,35+/s2
PDB

UniProtKB/TrEMBL

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents

Article
PubMed
390n/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