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BDBM50088491 SILYBIN B::Silybin B

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-YENLKWAKNA-N

Data: 4 IC50

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   Substructure
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Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 4 hits for monomerid = 50088491   
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
Solute carrier organic anion transporter family member 1B1 (OATP1B1)


(Homo sapiens (Human))
BDBM50088491
PNG
(SILYBIN B | Silybin B)
Show SMILES COc1cc(ccc1O)[C@@H]1Oc2cc(ccc2O[C@H]1CO)[C@H]1Oc2cc(O)cc(O)c2C(=O)[C@@H]1O |r|
Show InChI InChI=1/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/h2-9,20,23-29,31H,10H2,1H3/t20-,23-,24-,25+/s2
UniProtKB/SwissProt

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CHEMBL
KEGG
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 8.50E+3n/an/an/an/an/an/a



University of North Carolina at Chapel Hill

Curated by ChEMBL


Assay Description
Inhibition of OATP1B1 (unknown origin) expressed in HEK293 cells assessed as reduction of [3H]estradiol-17beta-glucuronide uptake after 3 mins by bet...


Drug Metab Dispos 41: 958-65 (2013)


Article DOI: 10.1124/dmd.112.048272
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50088491
PNG
(SILYBIN B | Silybin B)
Show SMILES COc1cc(ccc1O)[C@@H]1Oc2cc(ccc2O[C@H]1CO)[C@H]1Oc2cc(O)cc(O)c2C(=O)[C@@H]1O |r|
Show InChI InChI=1/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/h2-9,20,23-29,31H,10H2,1H3/t20-,23-,24-,25+/s2
PDB
MMDB

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CHEMBL
KEGG
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 8.20E+3n/an/an/an/an/an/a



Tasly Pharmaceutical Group Co., Ltd.

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9 in human liver microsomes using (S)-warfarin as substrate at after 30 mins by LC-MS/MS analysis


Eur J Med Chem 123: 577-595 (2016)


Article DOI: 10.1016/j.ejmech.2016.07.070
More data for this
Ligand-Target Pair
Solute carrier organic anion transporter family member 2B1


(Homo sapiens (Human))
BDBM50088491
PNG
(SILYBIN B | Silybin B)
Show SMILES COc1cc(ccc1O)[C@@H]1Oc2cc(ccc2O[C@H]1CO)[C@H]1Oc2cc(O)cc(O)c2C(=O)[C@@H]1O |r|
Show InChI InChI=1/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/h2-9,20,23-29,31H,10H2,1H3/t20-,23-,24-,25+/s2
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CHEMBL
KEGG
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 800n/an/an/an/an/an/a



University of North Carolina at Chapel Hill

Curated by ChEMBL


Assay Description
Inhibition of OATP2B1 (unknown origin) expressed in MDCK2 cells assessed as reduction of [3H]estrone-3-sulfate uptake after 3 mins by beta-counting


Drug Metab Dispos 41: 958-65 (2013)


Article DOI: 10.1124/dmd.112.048272
More data for this
Ligand-Target Pair
Solute carrier organic anion transporter family member 1B3 (OATP1B3)


(Homo sapiens (Human))
BDBM50088491
PNG
(SILYBIN B | Silybin B)
Show SMILES COc1cc(ccc1O)[C@@H]1Oc2cc(ccc2O[C@H]1CO)[C@H]1Oc2cc(O)cc(O)c2C(=O)[C@@H]1O |r|
Show InChI InChI=1/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/h2-9,20,23-29,31H,10H2,1H3/t20-,23-,24-,25+/s2
UniProtKB/SwissProt

antibodypedia
GoogleScholar
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CHEMBL
KEGG
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 5.00E+3n/an/an/an/an/an/a



University of North Carolina at Chapel Hill

Curated by ChEMBL


Assay Description
Inhibition of OATP1B3 (unknown origin) expressed in HEK293 cells assessed as reduction of [3H]estradiol-17beta-glucuronide uptake after 3 mins by bet...


Drug Metab Dispos 41: 958-65 (2013)


Article DOI: 10.1124/dmd.112.048272
More data for this
Ligand-Target Pair