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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  3 IC50  2 Kd

PDB links: 1 PDB ID matches 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 10 hits for monomerid = 50041234   
Target/Host
(Institution)
LigandTarget/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
pHTemp
°C
Cytochrome P450 2A13


(Homo sapiens (Human))
BDBM50041234
PNG
(6-hydroxy-7-methoxy-5-benzofuranacrylic acid delta...)
Show SMILES COc1c2occc2cc2ccc(=O)oc12
Show InChI InChI=1S/C12H8O4/c1-14-12-10-8(4-5-15-10)6-7-2-3-9(13)16-11(7)12/h2-6H,1H3
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40n/an/an/an/an/an/an/an/a



Department of Medicinal Chemistry, University of Kansas, Lawrence, Kansas, USA.

Curated by ChEMBL


Assay Description
Mixed inhibition of CYP2A13 (unknown origin)


Drug Metab Dispos 40: 1797-802 (2012)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cytochrome P450 2A6


(Homo sapiens (Human))
BDBM50041234
PNG
(6-hydroxy-7-methoxy-5-benzofuranacrylic acid delta...)
Show SMILES COc1c2occc2cc2ccc(=O)oc12
Show InChI InChI=1S/C12H8O4/c1-14-12-10-8(4-5-15-10)6-7-2-3-9(13)16-11(7)12/h2-6H,1H3
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250n/an/an/an/an/an/an/an/a



Department of Medicinal Chemistry, University of Kansas, Lawrence, Kansas, USA.

Curated by ChEMBL


Assay Description
Mixed inhibition of CYP2A6 (unknown origin)


Drug Metab Dispos 40: 1797-802 (2012)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cytochrome P450 2A6


(Homo sapiens (Human))
BDBM50041234
PNG
(6-hydroxy-7-methoxy-5-benzofuranacrylic acid delta...)
Show SMILES COc1c2occc2cc2ccc(=O)oc12
Show InChI InChI=1S/C12H8O4/c1-14-12-10-8(4-5-15-10)6-7-2-3-9(13)16-11(7)12/h2-6H,1H3
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800n/an/an/an/an/an/an/an/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)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cytochrome P450 2A6


(Homo sapiens (Human))
BDBM50041234
PNG
(6-hydroxy-7-methoxy-5-benzofuranacrylic acid delta...)
Show SMILES COc1c2occc2cc2ccc(=O)oc12
Show InChI InChI=1S/C12H8O4/c1-14-12-10-8(4-5-15-10)6-7-2-3-9(13)16-11(7)12/h2-6H,1H3
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1.90E+3n/an/an/an/an/an/an/an/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)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cytochrome P450 2A6


(Homo sapiens (Human))
BDBM50041234
PNG
(6-hydroxy-7-methoxy-5-benzofuranacrylic acid delta...)
Show SMILES COc1c2occc2cc2ccc(=O)oc12
Show InChI InChI=1S/C12H8O4/c1-14-12-10-8(4-5-15-10)6-7-2-3-9(13)16-11(7)12/h2-6H,1H3
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1.90E+3n/an/an/an/an/an/an/an/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)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cytochrome P450 2A13


(Homo sapiens (Human))
BDBM50041234
PNG
(6-hydroxy-7-methoxy-5-benzofuranacrylic acid delta...)
Show SMILES COc1c2occc2cc2ccc(=O)oc12
Show InChI InChI=1S/C12H8O4/c1-14-12-10-8(4-5-15-10)6-7-2-3-9(13)16-11(7)12/h2-6H,1H3
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n/an/an/a 1.60E+3n/an/an/an/an/a



Department of Medicinal Chemistry, University of Kansas, Lawrence, Kansas, USA.

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)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cytochrome P450 2A6


(Homo sapiens (Human))
BDBM50041234
PNG
(6-hydroxy-7-methoxy-5-benzofuranacrylic acid delta...)
Show SMILES COc1c2occc2cc2ccc(=O)oc12
Show InChI InChI=1S/C12H8O4/c1-14-12-10-8(4-5-15-10)6-7-2-3-9(13)16-11(7)12/h2-6H,1H3
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n/an/an/a 1.10E+4n/an/an/an/an/a



Department of Medicinal Chemistry, University of Kansas, Lawrence, Kansas, USA.

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)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Acetylcholinesterase


(Homo sapiens (human))
BDBM50041234
PNG
(6-hydroxy-7-methoxy-5-benzofuranacrylic acid delta...)
Show SMILES COc1c2occc2cc2ccc(=O)oc12
Show InChI InChI=1S/C12H8O4/c1-14-12-10-8(4-5-15-10)6-7-2-3-9(13)16-11(7)12/h2-6H,1H3
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n/an/a 5.40E+4n/an/an/an/an/an/a



Seoul National University

Curated by ChEMBL


Assay Description
Inhibition of AChE by spectrophotometry


J Nat Prod 64: 683-5 (2001)

More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50041234
PNG
(6-hydroxy-7-methoxy-5-benzofuranacrylic acid delta...)
Show SMILES COc1c2occc2cc2ccc(=O)oc12
Show InChI InChI=1S/C12H8O4/c1-14-12-10-8(4-5-15-10)6-7-2-3-9(13)16-11(7)12/h2-6H,1H3
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PubMed
n/an/a>5.00E+5n/an/an/an/an/an/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)

More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] A


(Homo sapiens (Human))
BDBM50041234
PNG
(6-hydroxy-7-methoxy-5-benzofuranacrylic acid delta...)
Show SMILES COc1c2occc2cc2ccc(=O)oc12
Show InChI InChI=1S/C12H8O4/c1-14-12-10-8(4-5-15-10)6-7-2-3-9(13)16-11(7)12/h2-6H,1H3
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Article
PubMed
n/an/a 8.51E+4n/an/an/an/an/an/a



University of Santiago de Compostela

Curated by ChEMBL


Assay Description
Inhibition of MAO-A activity


J Med Chem 49: 1149-56 (2006)

More data for this
Ligand-Target Pair