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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 = 'BDBM50086212'   
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))
BDBM50086212
PNG
(CHEMBL3425737)
Show SMILES CC(C)c1cc(=O)c(O)cn1-c1cccc(c1)-c1ccccc1
Show InChI InChI=1S/C20H19NO2/c1-14(2)18-12-19(22)20(23)13-21(18)17-10-6-9-16(11-17)15-7-4-3-5-8-15/h3-14,23H,1-2H3
PDB
MMDB

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PC cid
PC sid
UniChem
Article
PubMed
n/an/a 77n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of recombinant rat membrane bound COMT expressed in Escherichia coli BL21-CodonPlus(DE3)-RIPL using dopamine/SAM as substrate/cofactor pre...


ACS Med Chem Lett 6: 318-23 (2015)


Article DOI: 10.1021/ml500502d
BindingDB Entry DOI: 10.7270/Q2K35WDZ
More data for this
Ligand-Target Pair