BDBM12345 CHEMBL178090::US8609708, 2::US8609708, 47::[5-(pyridin-3-yl)furan-2-yl]methanamine::nicotine 3-heteroaromatic analogue 2a

SMILES NCc1ccc(o1)-c1cccnc1

InChI Key InChIKey=LENAVORGWBTPJR-UHFFFAOYSA-N

Data  3 KI  12 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 15 hits for monomerid = 12345   

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

Curated by ChEMBL
LigandPNGBDBM12345(CHEMBL178090 | US8609708, 2 | US8609708, 47 | [5-(...)
Affinity DataKi:  40nMAssay 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
LigandPNGBDBM12345(CHEMBL178090 | US8609708, 2 | US8609708, 47 | [5-(...)
Affinity DataKi:  100nM ΔG°:  -9.93kcal/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

LigandPNGBDBM12345(CHEMBL178090 | US8609708, 2 | US8609708, 47 | [5-(...)
Affinity DataKi:  2.36E+4nMAssay 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
LigandPNGBDBM12345(CHEMBL178090 | US8609708, 2 | US8609708, 47 | [5-(...)
Affinity DataIC50:  1.69E+4nMAssay 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
TargetCytochrome P450 3A4(Homo sapiens (Human))
Human Biomolecular Research Institute

LigandPNGBDBM12345(CHEMBL178090 | US8609708, 2 | US8609708, 47 | [5-(...)
Affinity DataIC50:  4.72E+4nMAssay Description:To gain insight into the selectivity of the synthetic compounds, nicotine, nicotine related alkaloids and nicotine metabolites for inhibition of othe...More data for this Ligand-Target Pair
In DepthDetails US Patent
TargetCytochrome P450 2A6(Homo sapiens (Human))
Human Biomolecular Research Institute

Curated by ChEMBL
LigandPNGBDBM12345(CHEMBL178090 | US8609708, 2 | US8609708, 47 | [5-(...)
Affinity DataIC50:  200nMpH: 7.5Assay Description:To gain insight into the selectivity of the synthetic compounds for inhibition of other CYPs, we examined the major CYPs present in human liver. Prio...More data for this Ligand-Target Pair
TargetCytochrome P450 2B6(Homo sapiens (Human))
TBA

US Patent
LigandPNGBDBM12345(CHEMBL178090 | US8609708, 2 | US8609708, 47 | [5-(...)
Affinity DataIC50:  1.91E+5nMpH: 7.5Assay Description:To gain insight into the selectivity of the synthetic compounds for inhibition of other CYPs, we examined the major CYPs present in human liver. Prio...More data for this Ligand-Target Pair
In DepthDetails US Patent
TargetCytochrome P450 2D6(Homo sapiens (Human))
Human Biomolecular Research Institute

Curated by ChEMBL
LigandPNGBDBM12345(CHEMBL178090 | US8609708, 2 | US8609708, 47 | [5-(...)
Affinity DataIC50:  1.13E+4nMAssay Description:Inhibitory concentration value against human cytochrome P-450 2D6More data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetCytochrome P450 2A6(Homo sapiens (Human))
Human Biomolecular Research Institute

Curated by ChEMBL
LigandPNGBDBM12345(CHEMBL178090 | US8609708, 2 | US8609708, 47 | [5-(...)
Affinity DataIC50:  268nMAssay 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
TargetCytochrome P450 2B6(Homo sapiens (Human))
TBA

US Patent
LigandPNGBDBM12345(CHEMBL178090 | US8609708, 2 | US8609708, 47 | [5-(...)
Affinity DataIC50:  1.91E+5nMAssay Description:Inhibitory concentration value against human cytochrome P-450 2B6More data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetCytochrome P450 2C9(Homo sapiens (Human))
Human Biomolecular Research Institute

Curated by ChEMBL
LigandPNGBDBM12345(CHEMBL178090 | US8609708, 2 | US8609708, 47 | [5-(...)
Affinity DataIC50:  1.17E+4nMAssay Description:Inhibitory concentration against human cytochrome P-450 2C9More data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetCytochrome P450 3A4(Homo sapiens (Human))
Human Biomolecular Research Institute

LigandPNGBDBM12345(CHEMBL178090 | US8609708, 2 | US8609708, 47 | [5-(...)
Affinity DataIC50:  4.71E+4nMAssay Description:Inhibitory concentration value against human cytochrome P-450 3A4More data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetCytochrome P450 2E1(Homo sapiens (Human))
Human Biomolecular Research Institute

Curated by ChEMBL
LigandPNGBDBM12345(CHEMBL178090 | US8609708, 2 | US8609708, 47 | [5-(...)
Affinity DataIC50:  1.72E+5nMAssay Description:Inhibitory concentration value against human cytochrome P-450 2E1More data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetCytochrome P450 2C19(Homo sapiens (Human))
Human Biomolecular Research Institute

Curated by ChEMBL
LigandPNGBDBM12345(CHEMBL178090 | US8609708, 2 | US8609708, 47 | [5-(...)
Affinity DataIC50:  2.20E+4nMAssay Description:Inhibitory concentration value against human cytochrome P-450 2C19More data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetCytochrome P450 2A6(Homo sapiens (Human))
Human Biomolecular Research Institute

Curated by ChEMBL
LigandPNGBDBM12345(CHEMBL178090 | US8609708, 2 | US8609708, 47 | [5-(...)
Affinity DataIC50:  270nMAssay Description:Inhibitory concentration value against human cytochrome P-450 2A6More data for this Ligand-Target Pair