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Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Catechol O-methyltransferase' and Ligand = 'BDBM50167083'   
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
Catechol O-methyltransferase


(Rattus norvegicus (Rat))		BDBM50167083
PNG
(CHEMBL3800482)
Show SMILES Oc1cn(ccc1=O)-c1cc(ccn1)-c1cccc(n1)C(F)(F)F
Show InChI InChI=1S/C16H10F3N3O2/c17-16(18,19)14-3-1-2-11(21-14)10-4-6-20-15(8-10)22-7-5-12(23)13(24)9-22/h1-9,24H
PDB
MMDB

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Article
PubMed
n/an/a 11n/an/an/an/an/an/a



Merck& Co.

Curated by ChEMBL


Assay Description
Inhibition of recombinant rat C-terminal His10-tagged MB-COMT transfected in Escherichia coli BL21-CodonPlus(DE3)-RIPL using SAM/dopamine as substrat...

Bioorg Med Chem Lett 26: 2952-2956 (2016)


Article DOI: 10.1016/j.bmcl.2016.03.095
BindingDB Entry DOI: 10.7270/Q2TM7D1B
More data for this
Ligand-Target Pair