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SMILES: [H][C@]12C[C@@]3([H])[C@]4([H])CC=C5C[C@H](CC[C@]5(C)[C@@]4([H])CC[C@]3(C)[C@@]1([H])[C@H](C)[C@@]1(CC[C@@H](C)CO1)O2)O[C@]1([H])O[C@H](CO)[C@@H](O[C@]2([H])O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@H]1O[C@]1([H])O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O

InChI Key: InChIKey=VNONINPVFQTJOC-ZGXDEBHDSA-N

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 4 hits for monomerid = 50088500   
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 1B3


(Homo sapiens (Human))
BDBM50088500
PNG
(CHEBI:74023 | Dioscin)
Show SMILES [H][C@]12C[C@@]3([H])[C@]4([H])CC=C5C[C@H](CC[C@]5(C)[C@@]4([H])CC[C@]3(C)[C@@]1([H])[C@H](C)[C@@]1(CC[C@@H](C)CO1)O2)O[C@]1([H])O[C@H](CO)[C@@H](O[C@]2([H])O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@H]1O[C@]1([H])O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O |r,t:8|
Show InChI InChI=1S/C45H72O16/c1-19-9-14-45(54-18-19)20(2)30-28(61-45)16-27-25-8-7-23-15-24(10-12-43(23,5)26(25)11-13-44(27,30)6)57-42-39(60-41-36(52)34(50)32(48)22(4)56-41)37(53)38(29(17-46)58-42)59-40-35(51)33(49)31(47)21(3)55-40/h7,19-22,24-42,46-53H,8-18H2,1-6H3/t19-,20+,21+,22+,24+,25-,26+,27+,28+,29-,30+,31+,32+,33-,34-,35-,36-,37+,38-,39-,40+,41+,42-,43+,44+,45-/m1/s1
UniProtKB/SwissProt

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MCE
KEGG
PC cid
PC sid
UniChem

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Article
PubMed
1.03E+3n/an/an/an/an/an/an/an/a



Dalian Medical University

Curated by ChEMBL


Assay Description
Cellular uptake in HEK293 cells expressing OATP1B3 (unknown origin) assessed as inhibition of telmisartan-mediated drug transport


Drug Metab Dispos 41: 994-1003 (2013)


Article DOI: 10.1124/dmd.112.049452
BindingDB Entry DOI: 10.7270/Q2D220B8
More data for this
Ligand-Target Pair
Solute carrier organic anion transporter family member 1B3


(Homo sapiens (Human))
BDBM50088500
PNG
(CHEBI:74023 | Dioscin)
Show SMILES [H][C@]12C[C@@]3([H])[C@]4([H])CC=C5C[C@H](CC[C@]5(C)[C@@]4([H])CC[C@]3(C)[C@@]1([H])[C@H](C)[C@@]1(CC[C@@H](C)CO1)O2)O[C@]1([H])O[C@H](CO)[C@@H](O[C@]2([H])O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@H]1O[C@]1([H])O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O |r,t:8|
Show InChI InChI=1S/C45H72O16/c1-19-9-14-45(54-18-19)20(2)30-28(61-45)16-27-25-8-7-23-15-24(10-12-43(23,5)26(25)11-13-44(27,30)6)57-42-39(60-41-36(52)34(50)32(48)22(4)56-41)37(53)38(29(17-46)58-42)59-40-35(51)33(49)31(47)21(3)55-40/h7,19-22,24-42,46-53H,8-18H2,1-6H3/t19-,20+,21+,22+,24+,25-,26+,27+,28+,29-,30+,31+,32+,33-,34-,35-,36-,37+,38-,39-,40+,41+,42-,43+,44+,45-/m1/s1
UniProtKB/SwissProt

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MCE
KEGG
PC cid
PC sid
UniChem

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Article
PubMed
1.43E+3n/an/an/an/an/an/an/an/a



Dalian Medical University

Curated by ChEMBL


Assay Description
Cellular uptake in HEK293 cells expressing OATP1B3 (unknown origin) assessed as inhibition of cyclosporin A-mediated drug transport


Drug Metab Dispos 41: 994-1003 (2013)


Article DOI: 10.1124/dmd.112.049452
BindingDB Entry DOI: 10.7270/Q2D220B8
More data for this
Ligand-Target Pair
Solute carrier organic anion transporter family member 1B3


(Homo sapiens (Human))
BDBM50088500
PNG
(CHEBI:74023 | Dioscin)
Show SMILES [H][C@]12C[C@@]3([H])[C@]4([H])CC=C5C[C@H](CC[C@]5(C)[C@@]4([H])CC[C@]3(C)[C@@]1([H])[C@H](C)[C@@]1(CC[C@@H](C)CO1)O2)O[C@]1([H])O[C@H](CO)[C@@H](O[C@]2([H])O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@H]1O[C@]1([H])O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O |r,t:8|
Show InChI InChI=1S/C45H72O16/c1-19-9-14-45(54-18-19)20(2)30-28(61-45)16-27-25-8-7-23-15-24(10-12-43(23,5)26(25)11-13-44(27,30)6)57-42-39(60-41-36(52)34(50)32(48)22(4)56-41)37(53)38(29(17-46)58-42)59-40-35(51)33(49)31(47)21(3)55-40/h7,19-22,24-42,46-53H,8-18H2,1-6H3/t19-,20+,21+,22+,24+,25-,26+,27+,28+,29-,30+,31+,32+,33-,34-,35-,36-,37+,38-,39-,40+,41+,42-,43+,44+,45-/m1/s1
UniProtKB/SwissProt

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MCE
KEGG
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Article
PubMed
4.55E+3n/an/an/an/an/an/an/an/a



Dalian Medical University

Curated by ChEMBL


Assay Description
Cellular uptake in HEK293 cells expressing OATP1B3 (unknown origin) assessed as inhibition of rifampicin-mediated drug transport


Drug Metab Dispos 41: 994-1003 (2013)


Article DOI: 10.1124/dmd.112.049452
BindingDB Entry DOI: 10.7270/Q2D220B8
More data for this
Ligand-Target Pair
Solute carrier organic anion transporter family member 1B3


(Homo sapiens (Human))
BDBM50088500
PNG
(CHEBI:74023 | Dioscin)
Show SMILES [H][C@]12C[C@@]3([H])[C@]4([H])CC=C5C[C@H](CC[C@]5(C)[C@@]4([H])CC[C@]3(C)[C@@]1([H])[C@H](C)[C@@]1(CC[C@@H](C)CO1)O2)O[C@]1([H])O[C@H](CO)[C@@H](O[C@]2([H])O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@H]1O[C@]1([H])O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O |r,t:8|
Show InChI InChI=1S/C45H72O16/c1-19-9-14-45(54-18-19)20(2)30-28(61-45)16-27-25-8-7-23-15-24(10-12-43(23,5)26(25)11-13-44(27,30)6)57-42-39(60-41-36(52)34(50)32(48)22(4)56-41)37(53)38(29(17-46)58-42)59-40-35(51)33(49)31(47)21(3)55-40/h7,19-22,24-42,46-53H,8-18H2,1-6H3/t19-,20+,21+,22+,24+,25-,26+,27+,28+,29-,30+,31+,32+,33-,34-,35-,36-,37+,38-,39-,40+,41+,42-,43+,44+,45-/m1/s1
UniProtKB/SwissProt

antibodypedia
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MCE
KEGG
PC cid
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UniChem

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Article
PubMed
8.29E+3n/an/an/an/an/an/an/an/a



Dalian Medical University

Curated by ChEMBL


Assay Description
Cellular uptake in HEK293 cells expressing OATP1B3 (unknown origin) assessed as inhibition of (-)-epigallocatechin gallate-mediated drug transport


Drug Metab Dispos 41: 994-1003 (2013)


Article DOI: 10.1124/dmd.112.049452
BindingDB Entry DOI: 10.7270/Q2D220B8
More data for this
Ligand-Target Pair