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BDBM50486099 CHEMBL2203891

SMILES: [H][C@@]12C[C@H](N(C1)C(=O)[C@@H](NC(=O)O[C@]1([H])CCC[C@@]1([H])CCC\C=C\c1cc3ccc(OC)cc3nc1O2)C1CCCC1)C(=O)N[C@@]1(C[C@H]1C=C)C(=O)NS(=O)(=O)C1CC1

InChI Key: InChIKey=XYPHLGHQUSHJJC-HZKQVPLUSA-N

Data: 1 KI

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 50486099   
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
Genome polyprotein


(Hepacivirus C)		BDBM50486099
PNG
(CHEMBL2203891)
Show SMILES [H][C@@]12C[C@H](N(C1)C(=O)[C@@H](NC(=O)O[C@]1([H])CCC[C@@]1([H])CCC\C=C\c1cc3ccc(OC)cc3nc1O2)C1CCCC1)C(=O)N[C@@]1(C[C@H]1C=C)C(=O)NS(=O)(=O)C1CC1 |r,t:25|
Show InChI InChI=1S/C42H53N5O9S/c1-3-29-23-42(29,40(50)46-57(52,53)32-18-19-32)45-37(48)34-22-31-24-47(34)39(49)36(26-11-7-8-12-26)44-41(51)56-35-15-9-14-25(35)10-5-4-6-13-28-20-27-16-17-30(54-2)21-33(27)43-38(28)55-31/h3,6,13,16-17,20-21,25-26,29,31-32,34-36H,1,4-5,7-12,14-15,18-19,22-24H2,2H3,(H,44,51)(H,45,48)(H,46,50)/b13-6+/t25-,29-,31-,34+,35-,36+,42-/m1/s1
PDB

Reactome pathway
KEGG

UniProtKB/TrEMBL

DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
 17n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of HCV genotype 1b BK NS3/4A protease A156T mutant expressed in Escherichia coli incubated for 30 mins by time-resolved fluorescence assay

Bioorg Med Chem Lett 22: 7207-13 (2012)


Article DOI: 10.1016/j.bmcl.2012.09.061
BindingDB Entry DOI: 10.7270/Q28D0041
More data for this
Ligand-Target Pair