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BDBM50086215 CHEMBL3425743::US9260413, Example 3

SMILES: Cn1c(ncc(O)c1=O)-c1cccc(c1)-c1ccccc1

InChI Key: InChIKey=XFQLJHLLJPLAPL-UHFFFAOYSA-N

Data: 4 IC50

PDB links: 1 PDB ID matches this monomer.

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 4 hits for monomerid = 50086215   
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))
BDBM50086215
PNG
(CHEMBL3425743 | US9260413, Example 3)
Show SMILES Cn1c(ncc(O)c1=O)-c1cccc(c1)-c1ccccc1
Show InChI InChI=1S/C17H14N2O2/c1-19-16(18-11-15(20)17(19)21)14-9-5-8-13(10-14)12-6-3-2-4-7-12/h2-11,20H,1H3
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
PC cid
PC sid
PDB
UniChem

Patents

PDB
US Patent
n/an/a 170n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
To determine IC50 values in the fluorescence polarization assay, solutions of test compounds were prepared and preincubated with COMT enzyme as state...


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Catechol O-methyltransferase (MB-COMT)


(Homo sapiens (Human))
BDBM50086215
PNG
(CHEMBL3425743 | US9260413, Example 3)
Show SMILES Cn1c(ncc(O)c1=O)-c1cccc(c1)-c1ccccc1
Show InChI InChI=1S/C17H14N2O2/c1-19-16(18-11-15(20)17(19)21)14-9-5-8-13(10-14)12-6-3-2-4-7-12/h2-11,20H,1H3
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
PC cid
PC sid
PDB
UniChem

Patents

PDB
Article
PubMed
n/an/a>5.00E+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)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Catechol-O-methyltransferase


(Rattus norvegicus (Rat))
BDBM50086215
PNG
(CHEMBL3425743 | US9260413, Example 3)
Show SMILES Cn1c(ncc(O)c1=O)-c1cccc(c1)-c1ccccc1
Show InChI InChI=1S/C17H14N2O2/c1-19-16(18-11-15(20)17(19)21)14-9-5-8-13(10-14)12-6-3-2-4-7-12/h2-11,20H,1H3
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
PDB
UniChem

Patents

Article
PubMed
n/an/a 1.00E+3n/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)

More data for this
Ligand-Target Pair
Catechol O-methyltransferase (MB-COMT)


(Homo sapiens (Human))
BDBM50086215
PNG
(CHEMBL3425743 | US9260413, Example 3)
Show SMILES Cn1c(ncc(O)c1=O)-c1cccc(c1)-c1ccccc1
Show InChI InChI=1S/C17H14N2O2/c1-19-16(18-11-15(20)17(19)21)14-9-5-8-13(10-14)12-6-3-2-4-7-12/h2-11,20H,1H3
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
PC cid
PC sid
PDB
UniChem

Patents

PDB
Article
PubMed
n/an/a 170n/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)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)