BindingDB PrimarySearch

BDBM50041234 6-hydroxy-7-methoxy-5-benzofuranacrylic acid delta-lactone::8-MP::8-methoxy-2',3',6,7-furocoumarin::8-methoxy-4',5':6,7-furocoumarin::8-methoxy-[furano-3'.2':6.7-coumarin]::8-methoxypsoralen::9-methoxy-7H-furo[3,2-g][1]benzopyran-7-one::9-methoxy-7H-furo[3,2-g]chromen-7-one::CHEMBL416::METHOXSALEN::xanthotoxin

SMILES: COc1c2occc2cc2ccc(=O)oc12

InChI Key: InChIKey=QXKHYNVANLEOEG-UHFFFAOYSA-N

Data: 5 KI 4 IC50 2 Kd 1 EC50

PDB links: 1 PDB ID matches this monomer.

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 12 hits for monomerid = 50041234
Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kcal/mole	IC50 nM	Kd nM	EC50/IC50 nM	k_off s^-1	k_on M^-1s^-1	pH	Temp °C
Cytochrome P450 2A13 (Homo sapiens (Human))	BDBM50041234 (6-hydroxy-7-methoxy-5-benzofuranacrylic acid delta...) Show SMILES COc1c2occc2cc2ccc(=O)oc12 Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	DrugBank MMDB PDB Article PubMed	40	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
University of Kansas Curated by ChEMBL					More data for this Ligand-Target Pair				3D Structure (crystal)
Cytochrome P450 2A6 (Homo sapiens (Human))	BDBM50041234 (6-hydroxy-7-methoxy-5-benzofuranacrylic acid delta...) Show SMILES COc1c2occc2cc2ccc(=O)oc12 Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	DrugBank MMDB PDB Article PubMed	250	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
University of Kansas Curated by ChEMBL					More data for this Ligand-Target Pair				3D Structure (crystal)
Cytochrome P450 2A6 (Homo sapiens (Human))	BDBM50041234 (6-hydroxy-7-methoxy-5-benzofuranacrylic acid delta...) Show SMILES COc1c2occc2cc2ccc(=O)oc12 Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	DrugBank MMDB PDB PubMed	800	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 a recombinant system				Curr Drug Metab 6: 413-54 (2005) BindingDB Entry DOI: 10.7270/Q2VQ33X3
F. Hoffmann-La Roche Ltd. Curated by ChEMBL					More data for this Ligand-Target Pair				3D Structure (crystal)
Cytochrome P450 2A6 (Homo sapiens (Human))	BDBM50041234 (6-hydroxy-7-methoxy-5-benzofuranacrylic acid delta...) Show SMILES COc1c2occc2cc2ccc(=O)oc12 Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	DrugBank MMDB PDB PubMed	1.90E+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				Curr Drug Metab 6: 413-54 (2005) BindingDB Entry DOI: 10.7270/Q2VQ33X3
F. Hoffmann-La Roche Ltd. Curated by ChEMBL					More data for this Ligand-Target Pair				3D Structure (crystal)
Cytochrome P450 2A6 (Homo sapiens (Human))	BDBM50041234 (6-hydroxy-7-methoxy-5-benzofuranacrylic acid delta...) Show SMILES COc1c2occc2cc2ccc(=O)oc12 Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	DrugBank MMDB PDB PubMed	1.90E+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
F. Hoffmann-La Roche Ltd. Curated by ChEMBL					More data for this Ligand-Target Pair				3D Structure (crystal)
Acetylcholinesterase (Homo sapiens (Human))	BDBM50041234 (6-hydroxy-7-methoxy-5-benzofuranacrylic acid delta...) Show SMILES COc1c2occc2cc2ccc(=O)oc12 Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	760	n/a	n/a	n/a	n/a	n/a	n/a
University of Monastir Curated by ChEMBL					Assay Description Inhibition of acetylcholinesterase (unknown origin) using acetylcholine iodide as substrate preincubated for 15 mins prior to substrate addition by s...				Bioorg Med Chem Lett 23: 4248-52 (2013) Article DOI: 10.1016/j.bmcl.2013.04.081 BindingDB Entry DOI: 10.7270/Q29W0JCX
University of Monastir Curated by ChEMBL					More data for this Ligand-Target Pair
Acetylcholinesterase (Homo sapiens (Human))	BDBM50041234 (6-hydroxy-7-methoxy-5-benzofuranacrylic acid delta...) Show SMILES COc1c2occc2cc2ccc(=O)oc12 Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	PubMed	n/a	n/a	5.40E+4	n/a	n/a	n/a	n/a	n/a	n/a
Seoul National University Curated by ChEMBL					Assay Description Inhibition of AChE by spectrophotometry				J Nat Prod 64: 683-5 (2001) BindingDB Entry DOI: 10.7270/Q29G5NQD
Seoul National University Curated by ChEMBL					More data for this Ligand-Target Pair
Cytochrome P450 2A13 (Homo sapiens (Human))	BDBM50041234 (6-hydroxy-7-methoxy-5-benzofuranacrylic acid delta...) Show SMILES COc1c2occc2cc2ccc(=O)oc12 Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	DrugBank MMDB PDB Article PubMed	n/a	n/a	n/a	1.60E+3	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
University of Kansas Curated by ChEMBL					More data for this Ligand-Target Pair				3D Structure (crystal)
Tyrosinase (Agaricus bisporus (Common mushroom))	BDBM50041234 (6-hydroxy-7-methoxy-5-benzofuranacrylic acid delta...) Show SMILES COc1c2occc2cc2ccc(=O)oc12 Show InChI	UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL DrugBank KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	n/a	n/a	1.48E+4	n/a	n/a	n/a	n/a
Chinese Academy of Sciences Curated by ChEMBL					Assay Description Activation of mushroom tyrosinase using L-tyrosine as substrate preincubated for 5 mins followed by substrate addition measured after 30 mins by ELIS...				Bioorg Med Chem 24: 5440-5448 (2016) Article DOI: 10.1016/j.bmc.2016.08.066
Chinese Academy of Sciences Curated by ChEMBL					More data for this Ligand-Target Pair
Amine oxidase (flavin-containing) A (Homo sapiens (Human))	BDBM50041234 (6-hydroxy-7-methoxy-5-benzofuranacrylic acid delta...) Show SMILES COc1c2occc2cc2ccc(=O)oc12 Show InChI	PDB UniProtKB/SwissProt UniProtKB/TrEMBL antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	8.51E+4	n/a	n/a	n/a	n/a	n/a	n/a
University of Santiago de Compostela Curated by ChEMBL					Assay Description Inhibition of MAO-A activity				J Med Chem 49: 1149-56 (2006) Article DOI: 10.1021/jm0509849 BindingDB Entry DOI: 10.7270/Q20864XD
University of Santiago de Compostela Curated by ChEMBL					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50041234 (6-hydroxy-7-methoxy-5-benzofuranacrylic acid delta...) Show SMILES COc1c2occc2cc2ccc(=O)oc12 Show InChI	PDB MMDB KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	>5.00E+5	n/a	n/a	n/a	n/a	n/a	n/a
Kinki University Curated by ChEMBL					Assay Description Inhibition of recombinant human BACE1 using Rh-EVNLDAEFK as substrate after 60 mins by fluorescence quenching assay				Bioorg Med Chem 20: 784-8 (2012) Article DOI: 10.1016/j.bmc.2011.12.002 BindingDB Entry DOI: 10.7270/Q2F47PKK
Kinki University Curated by ChEMBL					More data for this Ligand-Target Pair
Cytochrome P450 2A6 (Homo sapiens (Human))	BDBM50041234 (6-hydroxy-7-methoxy-5-benzofuranacrylic acid delta...) Show SMILES COc1c2occc2cc2ccc(=O)oc12 Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	DrugBank MMDB PDB Article PubMed	n/a	n/a	n/a	1.10E+4	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
University of Kansas Curated by ChEMBL					More data for this Ligand-Target Pair				3D Structure (crystal)