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. 2 PDB IDs contain this monomer as substructures. 2 PDB IDs contain inhibitors having a similarity of 90% to this monomer.

Find this compound or compounds like it in BindingDB or PDB:

Substructure Similarity at least:  must be >=0.5 Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 15 hits for monomerid = 12345   

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
Cytochrome P450 2A6 (Homo sapiens (Human))	BDBM12345 (CHEMBL178090 | US8609708, 2 | US8609708, 47 | [5-(...) Show SMILES NCc1ccc(o1)-c1cccnc1 Show InChI InChI=1S/C10H10N2O/c11-6-9-3-4-10(13-9)8-2-1-5-12-7-8/h1-5,7H,6,11H2	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MMDB PC cid PC sid PDB UniChem Patents Similars	MMDB PDB Article PubMed	40	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				3D Structure (crystal)
Cytochrome P450 2A6 (Homo sapiens (Human))	BDBM12345 (CHEMBL178090 | US8609708, 2 | US8609708, 47 | [5-(...) Show SMILES NCc1ccc(o1)-c1cccnc1 Show InChI InChI=1S/C10H10N2O/c11-6-9-3-4-10(13-9)8-2-1-5-12-7-8/h1-5,7H,6,11H2	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MMDB PC cid PC sid PDB UniChem Patents Similars	MMDB PDB Article PubMed	100	-9.93	n/a	n/a	n/a	n/a	n/a	7.5	37
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				3D Structure (crystal)
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM12345 (CHEMBL178090 | US8609708, 2 | US8609708, 47 | [5-(...) Show SMILES NCc1ccc(o1)-c1cccnc1 Show InChI InChI=1S/C10H10N2O/c11-6-9-3-4-10(13-9)8-2-1-5-12-7-8/h1-5,7H,6,11H2	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	2.36E+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 2A6 (Homo sapiens (Human))	BDBM12345 (CHEMBL178090 | US8609708, 2 | US8609708, 47 | [5-(...) Show SMILES NCc1ccc(o1)-c1cccnc1 Show InChI InChI=1S/C10H10N2O/c11-6-9-3-4-10(13-9)8-2-1-5-12-7-8/h1-5,7H,6,11H2	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MMDB PC cid PC sid PDB UniChem Patents Similars	MMDB PDB US Patent	n/a	n/a	1.69E+4	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				3D Structure (crystal)
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM12345 (CHEMBL178090 | US8609708, 2 | US8609708, 47 | [5-(...) Show SMILES NCc1ccc(o1)-c1cccnc1 Show InChI InChI=1S/C10H10N2O/c11-6-9-3-4-10(13-9)8-2-1-5-12-7-8/h1-5,7H,6,11H2	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MMDB PC cid PC sid PDB UniChem Patents Similars	US Patent	n/a	n/a	4.72E+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))	BDBM12345 (CHEMBL178090 | US8609708, 2 | US8609708, 47 | [5-(...) Show SMILES NCc1ccc(o1)-c1cccnc1 Show InChI InChI=1S/C10H10N2O/c11-6-9-3-4-10(13-9)8-2-1-5-12-7-8/h1-5,7H,6,11H2	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MMDB PC cid PC sid PDB UniChem Patents Similars	MMDB PDB US Patent	n/a	n/a	200	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				3D Structure (crystal)
Cytochrome P450 2B6 (Homo sapiens (Human))	BDBM12345 (CHEMBL178090 | US8609708, 2 | US8609708, 47 | [5-(...) Show SMILES NCc1ccc(o1)-c1cccnc1 Show InChI InChI=1S/C10H10N2O/c11-6-9-3-4-10(13-9)8-2-1-5-12-7-8/h1-5,7H,6,11H2	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MMDB PC cid PC sid PDB UniChem Patents Similars	US Patent	n/a	n/a	1.91E+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 2D6 (Homo sapiens (Human))	BDBM12345 (CHEMBL178090 | US8609708, 2 | US8609708, 47 | [5-(...) Show SMILES NCc1ccc(o1)-c1cccnc1 Show InChI InChI=1S/C10H10N2O/c11-6-9-3-4-10(13-9)8-2-1-5-12-7-8/h1-5,7H,6,11H2	PDB UniProtKB/SwissProt UniProtKB/TrEMBL GoogleScholar AffyNet	Purchase CHEMBL DrugBank MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	1.13E+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 2A6 (Homo sapiens (Human))	BDBM12345 (CHEMBL178090 | US8609708, 2 | US8609708, 47 | [5-(...) Show SMILES NCc1ccc(o1)-c1cccnc1 Show InChI InChI=1S/C10H10N2O/c11-6-9-3-4-10(13-9)8-2-1-5-12-7-8/h1-5,7H,6,11H2	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MMDB PC cid PC sid PDB UniChem Patents Similars	MMDB PDB US Patent	n/a	n/a	268	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				3D Structure (crystal)
Cytochrome P450 2B6 (Homo sapiens (Human))	BDBM12345 (CHEMBL178090 | US8609708, 2 | US8609708, 47 | [5-(...) Show SMILES NCc1ccc(o1)-c1cccnc1 Show InChI InChI=1S/C10H10N2O/c11-6-9-3-4-10(13-9)8-2-1-5-12-7-8/h1-5,7H,6,11H2	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	1.91E+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 2C9 (Homo sapiens (Human))	BDBM12345 (CHEMBL178090 | US8609708, 2 | US8609708, 47 | [5-(...) Show SMILES NCc1ccc(o1)-c1cccnc1 Show InChI InChI=1S/C10H10N2O/c11-6-9-3-4-10(13-9)8-2-1-5-12-7-8/h1-5,7H,6,11H2	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	1.17E+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 3A4 (Homo sapiens (Human))	BDBM12345 (CHEMBL178090 | US8609708, 2 | US8609708, 47 | [5-(...) Show SMILES NCc1ccc(o1)-c1cccnc1 Show InChI InChI=1S/C10H10N2O/c11-6-9-3-4-10(13-9)8-2-1-5-12-7-8/h1-5,7H,6,11H2	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	4.71E+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 2E1 (Homo sapiens (Human))	BDBM12345 (CHEMBL178090 | US8609708, 2 | US8609708, 47 | [5-(...) Show SMILES NCc1ccc(o1)-c1cccnc1 Show InChI InChI=1S/C10H10N2O/c11-6-9-3-4-10(13-9)8-2-1-5-12-7-8/h1-5,7H,6,11H2	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	1.72E+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 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 2C19 (Homo sapiens (Human))	BDBM12345 (CHEMBL178090 | US8609708, 2 | US8609708, 47 | [5-(...) Show SMILES NCc1ccc(o1)-c1cccnc1 Show InChI InChI=1S/C10H10N2O/c11-6-9-3-4-10(13-9)8-2-1-5-12-7-8/h1-5,7H,6,11H2	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	2.20E+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 2A6 (Homo sapiens (Human))	BDBM12345 (CHEMBL178090 | US8609708, 2 | US8609708, 47 | [5-(...) Show SMILES NCc1ccc(o1)-c1cccnc1 Show InChI InChI=1S/C10H10N2O/c11-6-9-3-4-10(13-9)8-2-1-5-12-7-8/h1-5,7H,6,11H2	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MMDB PC cid PC sid PDB UniChem Patents Similars	MMDB PDB Article PubMed	n/a	n/a	270	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				3D Structure (crystal)