BDBM12351 3-(3-methylthiophen-2-yl)pyridine::CHEMBL179669::US8609708, 4::nicotine 3-heteroaromatic analogue 4

SMILES Cc1ccsc1-c1cccnc1

InChI Key InChIKey=JIOQSJVEVFADJG-UHFFFAOYSA-N

Data  3 KI  11 IC50

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

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 14 hits for monomerid = 12351   

TargetCytochrome P450 2A6(Human)
Human Biomolecular Research Institute

US Patent
LigandPNGBDBM12351(US8609708, 4 | CHEMBL179669 | 3-(3-methylthiophen-...)
Affinity DataIC50: 622nMAssay 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 Depth
Date in BDB:
6/16/2014
Entry Details
Go to US Patent

TargetCytochrome P450 3A4(Human)
Human Biomolecular Research Institute

US Patent
LigandPNGBDBM12351(US8609708, 4 | CHEMBL179669 | 3-(3-methylthiophen-...)
Affinity DataIC50: 5.99E+3nMAssay 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 Depth
Date in BDB:
6/16/2014
Entry Details
Go to US Patent

TargetCytochrome P450 2A6(Human)
Human Biomolecular Research Institute

US Patent
LigandPNGBDBM12351(US8609708, 4 | CHEMBL179669 | 3-(3-methylthiophen-...)
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
In Depth
Date in BDB:
5/11/2015
Entry Details
Go to US Patent

TargetCytochrome P450 2B6(Human)
TBA

US Patent
LigandPNGBDBM12351(US8609708, 4 | CHEMBL179669 | 3-(3-methylthiophen-...)
Affinity DataIC50: 3.90E+3nMpH: 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 Depth
Date in BDB:
5/11/2015
Entry Details
Go to US Patent

TargetCytochrome P450 2A6(Human)
Human Biomolecular Research Institute

US Patent
LigandPNGBDBM12351(US8609708, 4 | CHEMBL179669 | 3-(3-methylthiophen-...)
Affinity DataIC50: 620nMAssay Description:Inhibitory concentration value against human cytochrome P-450 2A6More data for this Ligand-Target Pair
In Depth
Date in BDB:
12/3/2012
Entry Details Article
PubMed
TargetCytochrome P450 2C19(Human)
Human Biomolecular Research Institute

Curated by ChEMBL
LigandPNGBDBM12351(US8609708, 4 | CHEMBL179669 | 3-(3-methylthiophen-...)
Affinity DataIC50: 2.01E+4nMAssay Description:Inhibitory concentration value against human cytochrome P-450 2C19More data for this Ligand-Target Pair
In Depth
Date in BDB:
12/3/2012
Entry Details Article
PubMed
TargetCytochrome P450 2E1(Human)
Human Biomolecular Research Institute

Curated by ChEMBL
LigandPNGBDBM12351(US8609708, 4 | CHEMBL179669 | 3-(3-methylthiophen-...)
Affinity DataIC50: 6.90E+3nMAssay Description:Inhibitory concentration value against human cytochrome P-450 2E1More data for this Ligand-Target Pair
In Depth
Date in BDB:
12/3/2012
Entry Details Article
PubMed
TargetCytochrome P450 2C9(Human)
Human Biomolecular Research Institute

Curated by ChEMBL
LigandPNGBDBM12351(US8609708, 4 | CHEMBL179669 | 3-(3-methylthiophen-...)
Affinity DataIC50: 9.31E+4nMAssay Description:Inhibitory concentration against human cytochrome P-450 2C9More data for this Ligand-Target Pair
In Depth
Date in BDB:
12/3/2012
Entry Details Article
PubMed
TargetCytochrome P450 2B6(Human)
TBA

US Patent
LigandPNGBDBM12351(US8609708, 4 | CHEMBL179669 | 3-(3-methylthiophen-...)
Affinity DataIC50: 3.90E+3nMAssay Description:Inhibitory concentration value against human cytochrome P-450 2B6More data for this Ligand-Target Pair
In Depth
Date in BDB:
12/3/2012
Entry Details Article
PubMed
TargetCytochrome P450 2D6(Human)
Human Biomolecular Research Institute

Curated by ChEMBL
LigandPNGBDBM12351(US8609708, 4 | CHEMBL179669 | 3-(3-methylthiophen-...)
Affinity DataIC50: 9.25E+4nMAssay Description:Inhibitory concentration value against human cytochrome P-450 2D6More data for this Ligand-Target Pair
In Depth
Date in BDB:
12/3/2012
Entry Details Article
PubMed
TargetCytochrome P450 3A4(Human)
Human Biomolecular Research Institute

US Patent
LigandPNGBDBM12351(US8609708, 4 | CHEMBL179669 | 3-(3-methylthiophen-...)
Affinity DataIC50: 6.00E+3nMAssay Description:Inhibitory concentration value against human cytochrome P-450 3A4More data for this Ligand-Target Pair
In Depth
Date in BDB:
12/3/2012
Entry Details Article
PubMed
TargetCytochrome P450 2A6(Human)
Human Biomolecular Research Institute

US Patent
LigandPNGBDBM12351(US8609708, 4 | CHEMBL179669 | 3-(3-methylthiophen-...)
Affinity DataKi:  100nMAssay Description:Effect on coumarin 7-hydroxylation by human Cytochrome P-450 2A6More data for this Ligand-Target Pair
In Depth
Date in BDB:
12/3/2012
Entry Details Article
PubMed
TargetCytochrome P450 2A6(Human)
Human Biomolecular Research Institute

US Patent
LigandPNGBDBM12351(US8609708, 4 | CHEMBL179669 | 3-(3-methylthiophen-...)
Affinity DataKi:  300nM ΔG°:  -9.25kcal/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 Depth
Date in BDB:
12/5/2006
Entry Details Article
PubMed
TargetCytochrome P450 3A4(Human)
Human Biomolecular Research Institute

US Patent
LigandPNGBDBM12351(US8609708, 4 | CHEMBL179669 | 3-(3-methylthiophen-...)
Affinity DataKi:  3.00E+3nMAssay 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 Depth
Date in BDB:
12/5/2006
Entry Details Article
PubMed