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Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'HCV NS3-NS4A Serine Proteinase' and Ligand = 'BDBM30452'   
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
HCV NS3-NS4A Serine Proteinase


(Hepatitis C virus (HCV genotype 1a, isolate H))
BDBM30452
PNG
(Hexahydro-pyrrolo[1,2-b]pyridazin-2-one, 3 | hexah...)
Show SMILES CC(C)(C)CCN1N2CCCC2C(=O)C(C2=Nc3ccc(NS(C)(=O)=O)cc3S(=O)(=O)N2)C1=O |t:16|
Show InChI InChI=1S/C21H29N5O6S2/c1-21(2,3)9-11-26-20(28)17(18(27)15-6-5-10-25(15)26)19-22-14-8-7-13(23-33(4,29)30)12-16(14)34(31,32)24-19/h7-8,12,15,17,23H,5-6,9-11H2,1-4H3,(H,22,24)
PDB
MMDB

UniProtKB/SwissProt

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DrugBank
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PC cid
PC sid
PDB
UniChem

Patents

PDB
Article
PubMed
n/an/a<25n/an/an/an/an/an/a



Anadys Pharmaceuticals



Assay Description
Assays were performed in a 96-well streptavidin-coated Flash-Plate using enzyme (NS5B H77 1a), RNA substrate, and [alpha-33P]GTP/GTP with inhibitor c...


Bioorg Med Chem Lett 19: 451-8 (2009)


Article DOI: 10.1016/j.bmcl.2008.11.048
BindingDB Entry DOI: 10.7270/Q2JM27Z0
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)