BDBM12343 CHEMBL369285::US8609708, 9::methyl({[5-(pyridin-3-yl)thiophen-2-yl]methyl})amine::nicotine 3-heteroaromatic analogue 1b

SMILES CNCc1ccc(s1)-c1cccnc1

InChI Key InChIKey=ZSTXLHXHAPANSL-UHFFFAOYSA-N

Data  3 KI  1 IC50

  Tab Delimited (TSV)   2D SDfile   Computed 3D by Vconf -m prep SDfile
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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 4 hits for monomerid = 12343   

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

Curated by ChEMBL
LigandPNGBDBM12343(CHEMBL369285 | US8609708, 9 | methyl({[5-(pyridin-...)
Affinity DataKi:  180nMAssay Description:Effect on coumarin 7-hydroxylation by human Cytochrome P-450 2A6More data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetCytochrome P450 2A6(Homo sapiens (Human))
Human Biomolecular Research Institute

Curated by ChEMBL
LigandPNGBDBM12343(CHEMBL369285 | US8609708, 9 | methyl({[5-(pyridin-...)
Affinity DataKi:  600nM ΔG°:  -8.82kcal/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
In DepthDetails ArticlePubMed
TargetCytochrome P450 3A4(Homo sapiens (Human))
Human Biomolecular Research Institute

LigandPNGBDBM12343(CHEMBL369285 | US8609708, 9 | 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
LigandPNGBDBM12343(CHEMBL369285 | US8609708, 9 | methyl({[5-(pyridin-...)
Affinity DataIC50:  1.10E+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
In DepthDetails US Patent