BDBM50086215 CHEMBL3425743::US9260413, Example 3

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

InChI Key InChIKey=XFQLJHLLJPLAPL-UHFFFAOYSA-N

Data  4 IC50

  Tab Delimited (TSV)   2D SDfile   Computed 3D by Vconf -m prep SDfile
Find this compound or compounds like it in BindingDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 4 hits for monomerid = 50086215   

TargetCatechol O-methyltransferase(Human)
Merck Sharp & Dohme

US Patent
LigandPNGBDBM50086215(CHEMBL3425743 | US9260413, Example 3)
Affinity DataIC50: 170nMT: 2°CAssay Description:To determine IC50 values in the fluorescence polarization assay, solutions of test compounds were prepared and preincubated with COMT enzyme as state...More data for this Ligand-Target Pair
In Depth
Date in BDB:
12/28/2016
Entry Details
Go to US Patent

TargetCatechol O-methyltransferase(Human)
Merck Sharp & Dohme

US Patent
LigandPNGBDBM50086215(CHEMBL3425743 | US9260413, Example 3)
Affinity DataIC50: 170nMAssay 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...More data for this Ligand-Target Pair
In Depth
Date in BDB:
5/5/2016
Entry Details Article
PubMed
TargetCatechol O-methyltransferase(Rat)
Merck Research Laboratories

Curated by ChEMBL
LigandPNGBDBM50086215(CHEMBL3425743 | US9260413, Example 3)
Affinity DataIC50: 1.00E+3nMAssay Description:Inhibition of recombinant rat membrane bound COMT expressed in Escherichia coli BL21-CodonPlus(DE3)-RIPL using dopamine/SAM as substrate/cofactor pre...More data for this Ligand-Target Pair
In Depth
Date in BDB:
5/5/2016
Entry Details Article
PubMed
TargetCatechol O-methyltransferase(Human)
Merck Sharp & Dohme

US Patent
LigandPNGBDBM50086215(CHEMBL3425743 | US9260413, Example 3)
Affinity DataIC50: 5.00E+3nMAssay Description:Inhibition of recombinant human soluble COMT using dopamine/SAM as substrate/cofactor preincubated for 2 hrs followed by dopamine/SAM addition after ...More data for this Ligand-Target Pair
In Depth
Date in BDB:
5/5/2016
Entry Details Article
PubMed