BindingDB logo
myBDB logout

BDBM50037465 CHEMBL3356710

SMILES: CCC[C@@H]1NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)c2ccc(Oc3cc(\C=C\CCCS(=O)(=O)NC1=O)nc(n3)-c1ccccc1)cc2

InChI Key: InChIKey=IASBKXYOWHSUFV-XRYOPWATSA-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 = 50037465   
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)		BDBM50037465
PNG
(CHEMBL3356710)
Show SMILES CCC[C@@H]1NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)c2ccc(Oc3cc(\C=C\CCCS(=O)(=O)NC1=O)nc(n3)-c1ccccc1)cc2 |r,t:32|
Show InChI InChI=1S/C39H50N6O8S/c1-8-15-29-34(46)45-54(50,51)23-14-10-13-18-27-24-30(42-33(40-27)26-16-11-9-12-17-26)52-28-21-19-25(20-22-28)31(35(47)41-29)43-36(48)32(38(2,3)4)44-37(49)53-39(5,6)7/h9,11-13,16-22,24,29,31-32H,8,10,14-15,23H2,1-7H3,(H,41,47)(H,43,48)(H,44,49)(H,45,46)/b18-13+/t29-,31-,32+/m0/s1
PDB

UniProtKB/TrEMBL

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
Article
PubMed
 2.40E+3n/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