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BDBM50086211 CHEMBL3425738

SMILES: CC(O)c1cc(=O)c(O)cn1-c1cccc(c1)-c1ccccc1

InChI Key: InChIKey=HDEBPDJWJHEWIK-UHFFFAOYNA-N

Data: 6 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 6 hits for monomerid = 50086211   
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


(Rattus norvegicus (Rat))
BDBM50086211
PNG
(CHEMBL3425738)
Show SMILES CC(O)c1cc(=O)c(O)cn1-c1cccc(c1)-c1ccccc1
Show InChI InChI=1/C19H17NO3/c1-13(21)17-11-18(22)19(23)12-20(17)16-9-5-8-15(10-16)14-6-3-2-4-7-14/h2-13,21,23H,1H3
PDB
MMDB

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UniProtKB/SwissProt

B.MOAD
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CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 57n/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
Catechol-O-methyltransferase


(Rattus norvegicus (Rat))
BDBM50086211
PNG
(CHEMBL3425738)
Show SMILES CC(O)c1cc(=O)c(O)cn1-c1cccc(c1)-c1ccccc1
Show InChI InChI=1/C19H17NO3/c1-13(21)17-11-18(22)19(23)12-20(17)16-9-5-8-15(10-16)14-6-3-2-4-7-14/h2-13,21,23H,1H3
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 85n/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
Catechol O-methyltransferase (MB-COMT)


(Homo sapiens (Human))
BDBM50086211
PNG
(CHEMBL3425738)
Show SMILES CC(O)c1cc(=O)c(O)cn1-c1cccc(c1)-c1ccccc1
Show InChI InChI=1/C19H17NO3/c1-13(21)17-11-18(22)19(23)12-20(17)16-9-5-8-15(10-16)14-6-3-2-4-7-14/h2-13,21,23H,1H3
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 940n/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))
BDBM50086211
PNG
(CHEMBL3425738)
Show SMILES CC(O)c1cc(=O)c(O)cn1-c1cccc(c1)-c1ccccc1
Show InChI InChI=1/C19H17NO3/c1-13(21)17-11-18(22)19(23)12-20(17)16-9-5-8-15(10-16)14-6-3-2-4-7-14/h2-13,21,23H,1H3
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 99n/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
Catechol O-methyltransferase (MB-COMT)


(Homo sapiens (Human))
BDBM50086211
PNG
(CHEMBL3425738)
Show SMILES CC(O)c1cc(=O)c(O)cn1-c1cccc(c1)-c1ccccc1
Show InChI InChI=1/C19H17NO3/c1-13(21)17-11-18(22)19(23)12-20(17)16-9-5-8-15(10-16)14-6-3-2-4-7-14/h2-13,21,23H,1H3
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 1.40E+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))
BDBM50086211
PNG
(CHEMBL3425738)
Show SMILES CC(O)c1cc(=O)c(O)cn1-c1cccc(c1)-c1ccccc1
Show InChI InChI=1/C19H17NO3/c1-13(21)17-11-18(22)19(23)12-20(17)16-9-5-8-15(10-16)14-6-3-2-4-7-14/h2-13,21,23H,1H3
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 61n/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