BDBM12357 3-(1H-imidazol-4-yl)pyridine::CHEMBL178516::JMC514968 Compound 7::US8609708, 14::US8609708,14::nicotine 3-heteroaromatic analogue 10
SMILES: c1nc(c[nH]1)-c1cccnc1
InChI Key: InChIKey=YFOKBFRTGLSZLU-UHFFFAOYSA-N
PDB links: 3 PDB IDs contain this monomer as substructures. 3 PDB IDs contain inhibitors having a similarity of 90% to this monomer.
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)) | BDBM12357![]() (3-(1H-imidazol-4-yl)pyridine | CHEMBL178516 | JMC5...) | PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet ![]() | Purchase 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)) | BDBM12357![]() (3-(1H-imidazol-4-yl)pyridine | CHEMBL178516 | JMC5...) | PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet ![]() | Purchase CHEMBL PC cid PC sid UniChem Patents Similars | Article PubMed | 800 | 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)) | BDBM12357![]() (3-(1H-imidazol-4-yl)pyridine | CHEMBL178516 | JMC5...) | PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet ![]() | Purchase CHEMBL PC cid PC sid UniChem Patents Similars | Article PubMed | 7.00E+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 3A4 (Homo sapiens (Human)) | BDBM12357![]() (3-(1H-imidazol-4-yl)pyridine | CHEMBL178516 | JMC5...) | PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet ![]() | Purchase CHEMBL PC cid PC sid UniChem Patents Similars | US Patent | n/a | n/a | 1.40E+5 | 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)) | BDBM12357![]() (3-(1H-imidazol-4-yl)pyridine | CHEMBL178516 | JMC5...) | PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet ![]() | Purchase CHEMBL PC cid PC sid UniChem Patents Similars | US Patent | n/a | n/a | 8.00E+5 | n/a | n/a | n/a | n/a | 7.5 | n/a |
TBA US Patent | Assay 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... | US Patent US8906943 (2014) BindingDB Entry DOI: 10.7270/Q23F4NBW | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Cytochrome P450 2E1 (Homo sapiens (Human)) | BDBM12357![]() (3-(1H-imidazol-4-yl)pyridine | CHEMBL178516 | JMC5...) | PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet ![]() | Purchase CHEMBL PC cid PC sid UniChem Patents Similars | Article PubMed | n/a | n/a | 2.55E+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 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 2A6 (Homo sapiens (Human)) | BDBM12357![]() (3-(1H-imidazol-4-yl)pyridine | CHEMBL178516 | JMC5...) | PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet ![]() | Purchase 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 | |||||||||||||
Cytochrome P450 2B6 (Homo sapiens (Human)) | BDBM12357![]() (3-(1H-imidazol-4-yl)pyridine | CHEMBL178516 | JMC5...) | PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet ![]() | Purchase CHEMBL PC cid PC sid UniChem Patents Similars | Article PubMed | n/a | n/a | 1.03E+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 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 2C19 (Homo sapiens (Human)) | BDBM12357![]() (3-(1H-imidazol-4-yl)pyridine | CHEMBL178516 | JMC5...) | PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet ![]() | Purchase CHEMBL PC cid PC sid UniChem Patents Similars | Article PubMed | n/a | n/a | 5.35E+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)) | BDBM12357![]() (3-(1H-imidazol-4-yl)pyridine | CHEMBL178516 | JMC5...) | PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet ![]() | Purchase CHEMBL PC cid PC sid UniChem Patents Similars | Article PubMed | n/a | n/a | 1.40E+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 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)) | BDBM12357![]() (3-(1H-imidazol-4-yl)pyridine | CHEMBL178516 | JMC5...) | PDB UniProtKB/SwissProt UniProtKB/TrEMBL GoogleScholar AffyNet ![]() | Purchase CHEMBL PC cid PC sid UniChem Patents Similars | Article PubMed | n/a | n/a | 9.80E+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 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 2C9 (Homo sapiens (Human)) | BDBM12357![]() (3-(1H-imidazol-4-yl)pyridine | CHEMBL178516 | JMC5...) | PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet ![]() | Purchase CHEMBL PC cid PC sid UniChem Patents Similars | Article PubMed | n/a | n/a | 4.18E+4 | 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 2A6 (Homo sapiens (Human)) | BDBM12357![]() (3-(1H-imidazol-4-yl)pyridine | CHEMBL178516 | JMC5...) | PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet ![]() | Purchase CHEMBL PC cid PC sid UniChem Patents Similars | US Patent | n/a | n/a | 1.51E+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)) | BDBM12357![]() (3-(1H-imidazol-4-yl)pyridine | CHEMBL178516 | JMC5...) | PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet ![]() | Purchase CHEMBL PC cid PC sid UniChem Patents Similars | US Patent | n/a | n/a | 1.51E+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 | |||||||||||||
Indoleamine 2,3-dioxygenase (Homo sapiens (Human)) | BDBM12357![]() (3-(1H-imidazol-4-yl)pyridine | CHEMBL178516 | JMC5...) | PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet ![]() | Purchase CHEMBL PC cid PC sid UniChem Patents Similars | Article PubMed | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Bryn Mawr College | Assay Description The IC50 inhibition assays were performed in a 96-well microtiter plate format using purified recombinant IDO, which was added to the substrate, L-tr... | J Med Chem 51: 4968-77 (2008) Article DOI: 10.1021/jm800512z BindingDB Entry DOI: 10.7270/Q2154FB1 | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Cytochrome P450 2B6 (Homo sapiens (Human)) | BDBM12357![]() (3-(1H-imidazol-4-yl)pyridine | CHEMBL178516 | JMC5...) | PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet ![]() | Purchase CHEMBL PC cid PC sid UniChem Patents Similars | US Patent | n/a | n/a | 1.03E+5 | n/a | n/a | n/a | n/a | 7.5 | n/a |
TBA US Patent | Assay 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... | US Patent US8906943 (2014) BindingDB Entry DOI: 10.7270/Q23F4NBW | |||||||||||
More data for this Ligand-Target Pair |