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BDBM50486107 CHEMBL2203873

SMILES: [H][C@@]12C[C@H](N(C1)C(=O)[C@@H](NC(=O)OCC(C)(C)CCCc1cc3c(O2)cc(OCC)nc3cc1OC)C1CCCC1)C(=O)N[C@@]1(C[C@H]1C=C)C(=O)NS(=O)(=O)C1CC1

InChI Key: InChIKey=BIDQVOKHLFEVMT-AZBSGOJNSA-N

Data: 1 KI

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 50486107   
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)		BDBM50486107
PNG
(CHEMBL2203873)
Show SMILES [H][C@@]12C[C@H](N(C1)C(=O)[C@@H](NC(=O)OCC(C)(C)CCCc1cc3c(O2)cc(OCC)nc3cc1OC)C1CCCC1)C(=O)N[C@@]1(C[C@H]1C=C)C(=O)NS(=O)(=O)C1CC1 |r|
Show InChI InChI=1S/C41H55N5O10S/c1-6-26-21-41(26,38(49)45-57(51,52)28-14-15-28)44-36(47)31-18-27-22-46(31)37(48)35(24-11-8-9-12-24)43-39(50)55-23-40(3,4)16-10-13-25-17-29-30(19-32(25)53-5)42-34(54-7-2)20-33(29)56-27/h6,17,19-20,24,26-28,31,35H,1,7-16,18,21-23H2,2-5H3,(H,43,50)(H,44,47)(H,45,49)/t26-,27-,31+,35+,41-/m1/s1
PDB

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KEGG

UniProtKB/TrEMBL

DrugBank
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PC cid
PC sid
UniChem
Article
PubMed
 2.20n/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 D168V 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