BDBM12346 CHEMBL178938::US8609708,16::methyl({[5-(pyridin-3-yl)furan-2-yl]methyl})amine::nicotine 3-heteroaromatic analogue 2b

SMILES CNCc1ccc(o1)-c1cccnc1

InChI Key InChIKey=MDGMPFRIYUFRRX-UHFFFAOYSA-N

Data  3 KI  1 IC50

PDB links: 1 PDB ID matches this monomer.

  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 = 12346   

TargetCytochrome P450 2A6(Homo sapiens (Human))
Human Biomolecular Research Institute

Curated by ChEMBL
LigandPNGBDBM12346(CHEMBL178938 | US8609708,16 | methyl({[5-(pyridin-...)
Affinity DataKi:  280nMAssay Description:Effect on coumarin 7-hydroxylation by human Cytochrome P-450 2A6More data for this Ligand-Target Pair
TargetCytochrome P450 2A6(Homo sapiens (Human))
Human Biomolecular Research Institute

Curated by ChEMBL
LigandPNGBDBM12346(CHEMBL178938 | US8609708,16 | methyl({[5-(pyridin-...)
Affinity DataKi:  800nM ΔG°:  -8.65kcal/molepH: 7.5 T: 2°CAssay Description:To measure CYP2A6 activity, coumarin 7-hydroxylation was determined. The formation of the coumarin metabolite, 7-hydroxycoumarin, was determined fluo...More data for this Ligand-Target Pair
TargetCytochrome P450 3A4(Homo sapiens (Human))
Human Biomolecular Research Institute

LigandPNGBDBM12346(CHEMBL178938 | US8609708,16 | methyl({[5-(pyridin-...)
Affinity DataKi: >4.00E+5nMAssay Description:To measure CYP3A4 activity, testosterone 6-hydroxylation was determined. After reactions were terminated, the organic phase was collected and removed...More data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetCytochrome P450 2A6(Homo sapiens (Human))
Human Biomolecular Research Institute

Curated by ChEMBL
LigandPNGBDBM12346(CHEMBL178938 | US8609708,16 | methyl({[5-(pyridin-...)
Affinity DataIC50:  1.65E+3nMAssay Description:The inhibition of human CYP2A6-mediated 7-hydroxy coumarin formation was evaluated in the presence of 95 selected test compounds in a standard assay ...More data for this Ligand-Target Pair