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Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Genome polyprotein' and Ligand = 'BDBM50486104'   
Target/Host
(Institution)		LigandTarget/Host
Links		Ligand
Links		Trg + Lig
Links		Ki
nM		ΔG°
kJ/mole		IC50
nM		Kd
nM		EC50/IC50
nM		koff
s-1		kon
M-1s-1		pHTemp
°C
Genome polyprotein


(Hepacivirus C)		BDBM50486104
PNG
(CHEMBL2203895)
Show SMILES [H][C@@]12C[C@H](N(C1)C(=O)[C@@H](NC(=O)N1CC(C1)OCCC\C=C\c1cc3ccc(OC)cc3nc1O2)C1CCCC1)C(=O)N[C@@]1(C[C@H]1C=C)C(=O)NS(=O)(=O)C1CC1 |r,wU:3.45,45.52,1.0,wD:43.48,8.39,t:22,(35.87,-50.48,;35.33,-52.27,;36.88,-52.26,;37.37,-53.73,;36.13,-54.64,;34.87,-53.75,;36.17,-56.18,;37.52,-56.93,;34.85,-56.99,;33.24,-56.27,;33.06,-57.84,;33.93,-58.24,;31.95,-58.36,;30.43,-58.63,;30.17,-57.12,;31.68,-56.84,;28.9,-56.24,;28.85,-54.7,;30.15,-53.88,;30.09,-52.34,;31.4,-51.52,;31.34,-49.98,;32.64,-49.16,;32.58,-47.61,;33.88,-46.8,;33.81,-45.27,;35.09,-44.45,;36.46,-45.16,;37.76,-44.33,;39.13,-45.04,;36.53,-46.69,;35.24,-47.51,;35.31,-49.06,;34,-49.88,;34.06,-51.42,;34.89,-58.53,;33.66,-59.47,;34.17,-60.92,;35.71,-60.88,;36.15,-59.41,;38.71,-54.47,;40.04,-53.67,;38.75,-56.01,;40.1,-56.75,;41.44,-57.5,;40.13,-58.3,;41.39,-59.16,;41.36,-60.7,;41.42,-55.96,;41.39,-54.42,;42.77,-56.7,;44.07,-55.89,;45.61,-55.85,;44.87,-57.2,;44.03,-54.34,;44.77,-52.99,;43.22,-53.04,)|
Show InChI InChI=1S/C40H50N6O9S/c1-3-27-20-40(27,38(49)44-56(51,52)31-14-15-31)43-35(47)33-19-29-23-46(33)37(48)34(24-9-6-7-10-24)42-39(50)45-21-30(22-45)54-16-8-4-5-11-26-17-25-12-13-28(53-2)18-32(25)41-36(26)55-29/h3,5,11-13,17-18,24,27,29-31,33-34H,1,4,6-10,14-16,19-23H2,2H3,(H,42,50)(H,43,47)(H,44,49)/b11-5+/t27-,29-,33+,34+,40-/m1/s1
PDB

Reactome pathway
KEGG

UniProtKB/TrEMBL

DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
 28n/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