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.

  Tab Delimited (TSV)   2D SDfile   Computed 3D by Vconf -m prep SDfile
Find this compound or compounds like it in BindingDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 9 hits for monomerid = 50041234   

TargetCytochrome P450 2A13(Homo sapiens (Human))
University Of Kansas

Curated by ChEMBL
LigandPNGBDBM50041234(6-hydroxy-7-methoxy-5-benzofuranacrylic acid delta...)
Affinity DataKi:  40nMAssay Description:Mixed inhibition of CYP2A13 (unknown origin)More data for this Ligand-Target Pair
TargetCytochrome P450 2A6(Homo sapiens (Human))TBA
LigandPNGBDBM50041234(6-hydroxy-7-methoxy-5-benzofuranacrylic acid delta...)
Affinity DataKi:  90nMMore data for this Ligand-Target Pair
TargetCytochrome P450 2A6(Homo sapiens (Human))TBA
LigandPNGBDBM50041234(6-hydroxy-7-methoxy-5-benzofuranacrylic acid delta...)
Affinity DataKi:  250nMAssay Description:Mixed inhibition of CYP2A6 (unknown origin)More data for this Ligand-Target Pair
TargetCytochrome P450 2A6(Homo sapiens (Human))TBA
LigandPNGBDBM50041234(6-hydroxy-7-methoxy-5-benzofuranacrylic acid delta...)
Affinity DataKi:  260nMMore data for this Ligand-Target Pair
TargetCytochrome P450 2A6(Homo sapiens (Human))TBA
LigandPNGBDBM50041234(6-hydroxy-7-methoxy-5-benzofuranacrylic acid delta...)
Affinity DataKi:  800nMAssay Description:Mechanism based inhibition of human cytochrome P450 2A6 measured by coumarin 7-hydroxylation using a recombinant systemMore data for this Ligand-Target Pair
TargetCytochrome P450 2A6(Homo sapiens (Human))TBA
LigandPNGBDBM50041234(6-hydroxy-7-methoxy-5-benzofuranacrylic acid delta...)
Affinity DataKi:  1.90E+3nMAssay Description:Mechanism based inhibition of human cytochrome P450 2A6 measured by coumarin 7-hydroxylationMore data for this Ligand-Target Pair
TargetCytochrome P450 2A6(Homo sapiens (Human))TBA
LigandPNGBDBM50041234(6-hydroxy-7-methoxy-5-benzofuranacrylic acid delta...)
Affinity DataKi:  1.90E+3nMAssay Description:Mechanism based inhibition of human cytochrome P450 2A6 measured by coumarin 7-hydroxylation using human liver microsomesMore data for this Ligand-Target Pair
TargetCytochrome P450 3A4(Homo sapiens (Human))TBA
LigandPNGBDBM50041234(6-hydroxy-7-methoxy-5-benzofuranacrylic acid delta...)
Affinity DataKi:  2.20E+3nMMore data for this Ligand-Target Pair
In DepthDetails DrugBank

TargetCytochrome P450 3A4(Homo sapiens (Human))TBA
LigandPNGBDBM50041234(6-hydroxy-7-methoxy-5-benzofuranacrylic acid delta...)
Affinity DataKi:  2.50E+4nMMore data for this Ligand-Target Pair
In DepthDetails DrugBank