Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 150.2 BDBM50418084Purchase

Wt: 150.2 BDBM50101991Purchase

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB (change energy unit to kcal/mol)

Found 6 hits in this display   

Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kJ/mole	IC50 nM	Kd nM	EC50/IC50 nM	koff s-1	kon M-1s-1	pH	Temp °C
Cytochrome P450 2A6 (Homo sapiens (Human))	BDBM50418084 (MENTHOFURAN) Show SMILES CC1CCc2c(C)coc2C1 Show InChI InChI=1S/C10H14O/c1-7-3-4-9-8(2)6-11-10(9)5-7/h6-7H,3-5H2,1-2H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE KEGG PC cid PC sid UniChem	PubMed	840	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
F. Hoffmann-La Roche Ltd. Curated by ChEMBL					Assay Description Mechanism based inhibition of human cytochrome P450 2A6 measured by coumarin 7-hxdroxylation using purified P450				Curr Drug Metab 6: 413-54 (2005) BindingDB Entry DOI: 10.7270/Q2VQ33X3
					More data for this Ligand-Target Pair
Cytochrome P450 2A6 (Homo sapiens (Human))	BDBM50101991 (CHEBI:6750 | CHEMBL3526658) Show SMILES C[C@@H]1CCc2c(C)coc2C1 |r| Show InChI InChI=1S/C10H14O/c1-7-3-4-9-8(2)6-11-10(9)5-7/h6-7H,3-5H2,1-2H3/t7-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE KEGG PC cid PC sid UniChem Similars	Article PubMed	2.00E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Kansas Curated by ChEMBL					Assay Description Mixed inhibition of CYP2A6 (unknown origin)				Drug Metab Dispos 40: 1797-802 (2012) Article DOI: 10.1124/dmd.112.045161 BindingDB Entry DOI: 10.7270/Q2BK1F3P
					More data for this Ligand-Target Pair
Cytochrome P450 2A6 (Homo sapiens (Human))	BDBM50418084 (MENTHOFURAN) Show SMILES CC1CCc2c(C)coc2C1 Show InChI InChI=1S/C10H14O/c1-7-3-4-9-8(2)6-11-10(9)5-7/h6-7H,3-5H2,1-2H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE KEGG PC cid PC sid UniChem	PubMed	2.50E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
F. Hoffmann-La Roche Ltd. Curated by ChEMBL					Assay Description Mechanism based inhibition of human cytochrome P450 2A6 measured by coumarin 7-hydroxylation using human liver microsomes				Curr Drug Metab 6: 413-54 (2005) BindingDB Entry DOI: 10.7270/Q2VQ33X3
					More data for this Ligand-Target Pair
Cytochrome P450 2A13 (Homo sapiens (Human))	BDBM50101991 (CHEBI:6750 | CHEMBL3526658) Show SMILES C[C@@H]1CCc2c(C)coc2C1 |r| Show InChI InChI=1S/C10H14O/c1-7-3-4-9-8(2)6-11-10(9)5-7/h6-7H,3-5H2,1-2H3/t7-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE KEGG PC cid PC sid UniChem Similars	Article PubMed	5.40E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Kansas Curated by ChEMBL					Assay Description Mixed inhibition of CYP2A13 (unknown origin)				Drug Metab Dispos 40: 1797-802 (2012) Article DOI: 10.1124/dmd.112.045161 BindingDB Entry DOI: 10.7270/Q2BK1F3P
					More data for this Ligand-Target Pair
Cytochrome P450 2A6 (Homo sapiens (Human))	BDBM50101991 (CHEBI:6750 | CHEMBL3526658) Show SMILES C[C@@H]1CCc2c(C)coc2C1 |r| Show InChI InChI=1S/C10H14O/c1-7-3-4-9-8(2)6-11-10(9)5-7/h6-7H,3-5H2,1-2H3/t7-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE KEGG PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	4.50E+3	n/a	n/a	n/a	n/a	n/a
University of Kansas Curated by ChEMBL					Assay Description Binding affinity to CYP2A6 (unknown origin) assessed as type 1 interaction as increase in absorbance 379 to 387 nm and decrease in 414 to 420 nm				Drug Metab Dispos 40: 1797-802 (2012) Article DOI: 10.1124/dmd.112.045161 BindingDB Entry DOI: 10.7270/Q2BK1F3P
					More data for this Ligand-Target Pair
Cytochrome P450 2A13 (Homo sapiens (Human))	BDBM50101991 (CHEBI:6750 | CHEMBL3526658) Show SMILES C[C@@H]1CCc2c(C)coc2C1 |r| Show InChI InChI=1S/C10H14O/c1-7-3-4-9-8(2)6-11-10(9)5-7/h6-7H,3-5H2,1-2H3/t7-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE KEGG PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	580	n/a	n/a	n/a	n/a	n/a
University of Kansas Curated by ChEMBL					Assay Description Binding affinity to CYP2A13 (unknown origin) assessed as type 1 interaction as increase in absorbance 379 to 387 nm and decrease in 414 to 420 nm				Drug Metab Dispos 40: 1797-802 (2012) Article DOI: 10.1124/dmd.112.045161 BindingDB Entry DOI: 10.7270/Q2BK1F3P
					More data for this Ligand-Target Pair