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BDBM60989 (3S)-2-[(2S,3S)-2-(hydroxymethyl)-3-(3-methoxy-4-oxidanyl-phenyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-3,5,7-tris(oxidanyl)-2,3-dihydrochromen-4-one::(3S)-3,5,7-trihydroxy-2-[(2S,3S)-3-(4-hydroxy-3-methoxy-phenyl)-2-methylol-2,3-dihydro-1,4-benzodioxin-6-yl]chroman-4-one::(3S)-3,5,7-trihydroxy-2-[(2S,3S)-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-2,3-dihydrochromen-4-one::(3S)-3,5,7-trihydroxy-2-[(2S,3S)-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-3,4-dihydro-2H-1-benzopyran-4-one::MLS001332411::SMR000857154::Silibinin::cid_16211710

SMILES: COc1cc(ccc1O)[C@@H]1Oc2cc(ccc2O[C@H]1CO)C1Oc2cc(O)cc(O)c2C(O)C1=O

InChI Key: InChIKey=DAEUJFZPBBHELE-AQXLJOHRSA-N

Data: 1 KI  2 IC50

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 3 hits for monomerid = 60989   
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
Carbonic anhydrase 15


(Mus musculus)
BDBM60989
PNG
((3S)-2-[(2S,3S)-2-(hydroxymethyl)-3-(3-methoxy-4-o...)
Show SMILES COc1cc(ccc1O)[C@@H]1Oc2cc(ccc2O[C@H]1CO)C1Oc2cc(O)cc(O)c2C(O)C1=O
Show InChI InChI=1S/C25H22O10/c1-32-17-6-11(2-4-14(17)28)24-20(10-26)33-16-5-3-12(7-18(16)34-24)25-23(31)22(30)21-15(29)8-13(27)9-19(21)35-25/h2-9,20,22,24-30H,10H2,1H3/t20-,22?,24-,25?/m0/s1
KEGG

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PC sid
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Article
PubMed
650n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of mouse carbonic anhydrase 15 after 15 mins by stopped flow CO2 hydration method


Bioorg Med Chem Lett 20: 5050-3 (2010)

More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (human))
BDBM60989
PNG
((3S)-2-[(2S,3S)-2-(hydroxymethyl)-3-(3-methoxy-4-o...)
Show SMILES COc1cc(ccc1O)[C@@H]1Oc2cc(ccc2O[C@H]1CO)C1Oc2cc(O)cc(O)c2C(O)C1=O
Show InChI InChI=1S/C25H22O10/c1-32-17-6-11(2-4-14(17)28)24-20(10-26)33-16-5-3-12(7-18(16)34-24)25-23(31)22(30)21-15(29)8-13(27)9-19(21)35-25/h2-9,20,22,24-30H,10H2,1H3/t20-,22?,24-,25?/m0/s1
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MMDB

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PubMed
n/an/a 8.20E+3n/an/an/an/an/an/a



University of North Carolina at Greensboro

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9 in pooled human liver microsomes assessed as reduction in enzyme-mediated (S)-warfarin 7-hydroxylation by HPLC/MS-MS method


Bioorg Med Chem 21: 742-7 (2013)

More data for this
Ligand-Target Pair
Xanthine dehydrogenase/oxidase


(Rattus norvegicus)
BDBM60989
PNG
((3S)-2-[(2S,3S)-2-(hydroxymethyl)-3-(3-methoxy-4-o...)
Show SMILES COc1cc(ccc1O)[C@@H]1Oc2cc(ccc2O[C@H]1CO)C1Oc2cc(O)cc(O)c2C(O)C1=O
Show InChI InChI=1S/C25H22O10/c1-32-17-6-11(2-4-14(17)28)24-20(10-26)33-16-5-3-12(7-18(16)34-24)25-23(31)22(30)21-15(29)8-13(27)9-19(21)35-25/h2-9,20,22,24-30H,10H2,1H3/t20-,22?,24-,25?/m0/s1
PDB
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KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
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PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 8.03E+4n/an/an/an/an/an/a



Pharmacy School of Wenzhou Medical College

Curated by ChEMBL


Assay Description
Inhibition of rat liver xanthine oxidase after 2 hrs by spectrophotometry


J Med Chem 52: 7732-52 (2009)

More data for this
Ligand-Target Pair