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BDBM50337466 2-(2-(5-chloro-4-(2-(2-cyano-5-methoxybenzylamino)-2-oxoethyl)-3-oxo-3,4-dihydropyrazin-2-ylamino)ethyl)pyridine 1-oxide::CHEMBL1682761

SMILES: COc1ccc(C#N)c(CNC(=O)Cn2c(Cl)cnc(NCCc3cccc[n+]3[O-])c2=O)c1

InChI Key: InChIKey=YIWCWBDXPMBXBB-UHFFFAOYSA-N

Data: 1 KI

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Similarity at least:  must be >=0.5
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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 50337466   
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
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50337466
PNG
(2-(2-(5-chloro-4-(2-(2-cyano-5-methoxybenzylamino)...)
Show SMILES COc1ccc(C#N)c(CNC(=O)Cn2c(Cl)cnc(NCCc3cccc[n+]3[O-])c2=O)c1
Show InChI InChI=1S/C22H21ClN6O4/c1-33-18-6-5-15(11-24)16(10-18)12-26-20(30)14-28-19(23)13-27-21(22(28)31)25-8-7-17-4-2-3-9-29(17)32/h2-6,9-10,13H,7-8,12,14H2,1H3,(H,25,27)(H,26,30)
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
1.10n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of thrombin


Bioorg Med Chem Lett 21: 1532-5 (2011)


Article DOI: 10.1016/j.bmcl.2010.12.108
BindingDB Entry DOI: 10.7270/Q2ZS2WS2
More data for this
Ligand-Target Pair