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BDBM50086219 CHEMBL3425736

SMILES: Oc1cn(-c2cccc(c2)-c2ccccc2)c(cc1=O)-c1ccccc1

InChI Key: InChIKey=BAXWEHAIFZQSNO-UHFFFAOYSA-N

Data: 2 IC50

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 2 hits for monomerid = 50086219   
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
Catechol O-methyltransferase (MB-COMT)


(Homo sapiens (Human))
BDBM50086219
PNG
(CHEMBL3425736)
Show SMILES Oc1cn(-c2cccc(c2)-c2ccccc2)c(cc1=O)-c1ccccc1
Show InChI InChI=1S/C23H17NO2/c25-22-15-21(18-10-5-2-6-11-18)24(16-23(22)26)20-13-7-12-19(14-20)17-8-3-1-4-9-17/h1-16,26H
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 2.50E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of recombinant human soluble COMT using dopamine/SAM as substrate/cofactor preincubated for 2 hrs followed by dopamine/SAM addition after ...


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
Catechol O-methyltransferase (MB-COMT)


(Homo sapiens (Human))
BDBM50086219
PNG
(CHEMBL3425736)
Show SMILES Oc1cn(-c2cccc(c2)-c2ccccc2)c(cc1=O)-c1ccccc1
Show InChI InChI=1S/C23H17NO2/c25-22-15-21(18-10-5-2-6-11-18)24(16-23(22)26)20-13-7-12-19(14-20)17-8-3-1-4-9-17/h1-16,26H
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 87n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of C-terminal His6-tagged recombinant human membrane bound COMT expressed in Bacmid infected Sf-9 insect cells using dopamine/SAM as subst...


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