BDBM50084982 (2R,3R)-3,5,7-Trihydroxy-2-[(2R,3R)-3-(4-hydroxy-3-methoxy-phenyl)-2-hydroxymethyl-2,3-dihydro-benzo[1,4]dioxin-6-yl]-chroman-4-one::(2R,3R)-3,5,7-Trihydroxy-2-[3-(4-hydroxy-3-methoxy-phenyl)-2-hydroxymethyl-2,3-dihydro-benzo[1,4]dioxin-6-yl]-chroman-4-one::(2R,3R)-3,5,7-trihydroxy-2-((2R,3R)-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-2,3-dihydrobenzo[b][1,4]dioxin-6-yl)chroman-4-one::3,5,7-Trihydroxy-2-[3-(4-hydroxy-3-methoxy-phenyl)-2-hydroxymethyl-2,3-dihydro-benzo[1,4]dioxin-6-yl]-chroman-4-one::3,5,7-trihydroxy-2-[3-(4-hydroxy-3-methoxyphenyl)-2-hydroxymethyl-(2R,3R)-2,3-dihydrobenzo[b][1,4]dioxin-6-yl]-(2R,3R)-3,4-dihydro-2H-4-chromenone::Silibinin::Silybin A::Silymarin::Silymarine

SMILES COc1cc(ccc1O)[C@H]1Oc2cc(ccc2O[C@@H]1CO)[C@H]1Oc2cc(O)cc(O)c2C(=O)[C@@H]1O

InChI Key InChIKey=SEBFKMXJBCUCAI-UHFFFAOYSA-N

Data  3 KI

  Tab Delimited (TSV)   2D SDfile   Computed 3D by Vconf -m prep SDfile
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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 3 hits for monomerid = 50084982   

TargetCytochrome P450 2C9(Human)
F. Hoffmann-La Roche

Curated by ChEMBL
LigandPNGBDBM50084982((2R,3R)-3,5,7-Trihydroxy-2-[(2R,3R)-3-(4-hydroxy-3...)
Affinity DataKi:  5.00E+3nMAssay Description:Mechanism based inhibition of human cytochrome P450 2C9 measured by 7-EFC O-deethylationMore data for this Ligand-Target Pair
In Depth
Date in BDB:
5/22/2013
Entry Details Article
PubMed
TargetCytochrome P450 3A4(Human)
F. Hoffmann-La Roche

Curated by ChEMBL
LigandPNGBDBM50084982((2R,3R)-3,5,7-Trihydroxy-2-[(2R,3R)-3-(4-hydroxy-3...)
Affinity DataKi:  3.20E+4nMAssay Description:Mechanism based inhibition of human cytochrome P450 3A4 measured by BFC hydroxylationMore data for this Ligand-Target Pair
In Depth
Date in BDB:
5/22/2013
Entry Details Article
PubMed
TargetCytochrome P450 3A4(Human)
F. Hoffmann-La Roche

Curated by ChEMBL
LigandPNGBDBM50084982((2R,3R)-3,5,7-Trihydroxy-2-[(2R,3R)-3-(4-hydroxy-3...)
Affinity DataKi:  1.32E+5nMAssay Description:Mechanism based inhibition of human cytochrome P450 3A4 measured by testosterone 6-beta hydroxylationMore data for this Ligand-Target Pair
In Depth
Date in BDB:
5/22/2013
Entry Details Article
PubMed