BDBM12358 3-(4-methylthiophen-3-yl)pyridine::CHEMBL179704::US8609708, 17::US8609708,17::nicotine 3-heteroaromatic analogue 11
SMILES: Cc1cscc1-c1cccnc1
InChI Key: InChIKey=RRFCTHIOMKUJRQ-UHFFFAOYSA-N
Target/Host (Institution) | Ligand | Target/Host Links | Ligand Links | Trg + Lig Links | Ki nM | ΔG° kcal/mole | IC50 nM | Kd nM | EC50/IC50 nM | koff s-1 | kon M-1s-1 | pH | Temp °C |
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Cytochrome P450 2A6 (Homo sapiens (Human)) | BDBM12358 (3-(4-methylthiophen-3-yl)pyridine | CHEMBL179704 |...) | PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Patents Similars | Article PubMed | 250 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Human BioMolecular Research Institute Curated by ChEMBL | Assay Description Effect on coumarin 7-hydroxylation by human Cytochrome P-450 2A6 | J Med Chem 48: 224-39 (2005) Article DOI: 10.1021/jm049696n BindingDB Entry DOI: 10.7270/Q2T154DB | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Cytochrome P450 2A6 (Homo sapiens (Human)) | BDBM12358 (3-(4-methylthiophen-3-yl)pyridine | CHEMBL179704 |...) | PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Patents Similars | Article PubMed | 900 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Human BioMolecular Research Institute | Assay Description To measure CYP2A6 activity, coumarin 7-hydroxylation was determined. The formation of the coumarin metabolite, 7-hydroxycoumarin, was determined fluo... | J Med Chem 49: 6987-7001 (2006) Article DOI: 10.1021/jm060519r BindingDB Entry DOI: 10.7270/Q2513WF7 | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Cytochrome P450 3A4 (Homo sapiens (Human)) | BDBM12358 (3-(4-methylthiophen-3-yl)pyridine | CHEMBL179704 |...) | PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Patents Similars | Article PubMed | <2.50E+4 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Human BioMolecular Research Institute | Assay Description To measure CYP3A4 activity, testosterone 6-hydroxylation was determined. After reactions were terminated, the organic phase was collected and removed... | J Med Chem 49: 6987-7001 (2006) Article DOI: 10.1021/jm060519r BindingDB Entry DOI: 10.7270/Q2513WF7 | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Cytochrome P450 2B6 (Homo sapiens (Human)) | BDBM12358 (3-(4-methylthiophen-3-yl)pyridine | CHEMBL179704 |...) | PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Patents Similars | Article PubMed | n/a | n/a | 6.30E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Human BioMolecular Research Institute Curated by ChEMBL | Assay Description Inhibitory concentration value against human cytochrome P-450 2B6 | J Med Chem 48: 224-39 (2005) Article DOI: 10.1021/jm049696n BindingDB Entry DOI: 10.7270/Q2T154DB | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Cytochrome P450 2E1 (Homo sapiens (Human)) | BDBM12358 (3-(4-methylthiophen-3-yl)pyridine | CHEMBL179704 |...) | PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Patents Similars | Article PubMed | n/a | n/a | 6.30E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Human BioMolecular Research Institute Curated by ChEMBL | Assay Description Inhibitory concentration value against human cytochrome P-450 2E1 | J Med Chem 48: 224-39 (2005) Article DOI: 10.1021/jm049696n BindingDB Entry DOI: 10.7270/Q2T154DB | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Cytochrome P450 2C9 (Homo sapiens (Human)) | BDBM12358 (3-(4-methylthiophen-3-yl)pyridine | CHEMBL179704 |...) | PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Patents Similars | Article PubMed | n/a | n/a | 1.23E+5 | n/a | n/a | n/a | n/a | n/a | n/a |
Human BioMolecular Research Institute Curated by ChEMBL | Assay Description Inhibitory concentration against human cytochrome P-450 2C9 | J Med Chem 48: 224-39 (2005) Article DOI: 10.1021/jm049696n BindingDB Entry DOI: 10.7270/Q2T154DB | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Cytochrome P450 2C19 (Homo sapiens (Human)) | BDBM12358 (3-(4-methylthiophen-3-yl)pyridine | CHEMBL179704 |...) | PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Patents Similars | Article PubMed | n/a | n/a | 2.49E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Human BioMolecular Research Institute Curated by ChEMBL | Assay Description Inhibitory concentration value against human cytochrome P-450 2C19 | J Med Chem 48: 224-39 (2005) Article DOI: 10.1021/jm049696n BindingDB Entry DOI: 10.7270/Q2T154DB | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Cytochrome P450 3A4 (Homo sapiens (Human)) | BDBM12358 (3-(4-methylthiophen-3-yl)pyridine | CHEMBL179704 |...) | PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Patents Similars | Article PubMed | n/a | n/a | 8.09E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Human BioMolecular Research Institute Curated by ChEMBL | Assay Description Inhibitory concentration value against human cytochrome P-450 3A4 | J Med Chem 48: 224-39 (2005) Article DOI: 10.1021/jm049696n BindingDB Entry DOI: 10.7270/Q2T154DB | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Cytochrome P450 2D6 (Homo sapiens (Human)) | BDBM12358 (3-(4-methylthiophen-3-yl)pyridine | CHEMBL179704 |...) | PDB UniProtKB/SwissProt UniProtKB/TrEMBL GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Patents Similars | Article PubMed | n/a | n/a | 1.93E+5 | n/a | n/a | n/a | n/a | n/a | n/a |
Human BioMolecular Research Institute Curated by ChEMBL | Assay Description Inhibitory concentration value against human cytochrome P-450 2D6 | J Med Chem 48: 224-39 (2005) Article DOI: 10.1021/jm049696n BindingDB Entry DOI: 10.7270/Q2T154DB | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Cytochrome P450 3A4 (Homo sapiens (Human)) | BDBM12358 (3-(4-methylthiophen-3-yl)pyridine | CHEMBL179704 |...) | PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Patents Similars | US Patent | n/a | n/a | <2.50E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Human BioMolecular Research Institute US Patent | Assay Description To gain insight into the selectivity of the synthetic compounds, nicotine, nicotine related alkaloids and nicotine metabolites for inhibition of othe... | US Patent US8609708 (2013) BindingDB Entry DOI: 10.7270/Q2PN9481 | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Cytochrome P450 2A6 (Homo sapiens (Human)) | BDBM12358 (3-(4-methylthiophen-3-yl)pyridine | CHEMBL179704 |...) | PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Patents Similars | US Patent | n/a | n/a | 1.85E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Human BioMolecular Research Institute US Patent | Assay 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 ... | US Patent US8609708 (2013) BindingDB Entry DOI: 10.7270/Q2PN9481 | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Cytochrome P450 2A6 (Homo sapiens (Human)) | BDBM12358 (3-(4-methylthiophen-3-yl)pyridine | CHEMBL179704 |...) | PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Patents Similars | US Patent | n/a | n/a | 1.85E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Human BioMolecular Research Institute US Patent | Assay 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 ... | US Patent US8609708 (2013) BindingDB Entry DOI: 10.7270/Q2PN9481 | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Cytochrome P450 2A6 (Homo sapiens (Human)) | BDBM12358 (3-(4-methylthiophen-3-yl)pyridine | CHEMBL179704 |...) | PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Patents Similars | Article PubMed | n/a | n/a | 1.50E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Human BioMolecular Research Institute Curated by ChEMBL | Assay Description Inhibitory concentration value against human cytochrome P-450 2A6 | J Med Chem 48: 224-39 (2005) Article DOI: 10.1021/jm049696n BindingDB Entry DOI: 10.7270/Q2T154DB | |||||||||||
More data for this Ligand-Target Pair |