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BDBM50442878 Beta-Escin::beta-ESCIN

SMILES: [H][C@@]1(O[C@H]2[C@H](O)[C@@H](O[C@]3([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@]([H])(O[C@H]3CC[C@@]4(C)C(CC[C@]5(C)[C@]4([H])CC=C4C6CC(C)(C)[C@@H](OC(=O)C(\C)=C\C)[C@H](OC(C)=O)[C@]6(CO)[C@H](O)C[C@]54C)[C@H]3CO)O[C@@H]2C(O)=O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O

InChI Key: InChIKey=VSRMYECBCGPXAW-SIVHJCNUSA-N

Data: 2 KI  2 IC50

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 4 hits for monomerid = 50442878   
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))		BDBM50442878
PNG
(Beta-Escin | beta-ESCIN)
Show SMILES [H][C@@]1(O[C@H]2[C@H](O)[C@@H](O[C@]3([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@]([H])(O[C@H]3CC[C@@]4(C)C(CC[C@]5(C)[C@]4([H])CC=C4C6CC(C)(C)[C@@H](OC(=O)C(\C)=C\C)[C@H](OC(C)=O)[C@]6(CO)[C@H](O)C[C@]54C)[C@H]3CO)O[C@@H]2C(O)=O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O |r,t:38|
Show InChI InChI=1S/C54H84O24/c1-9-22(2)46(70)78-43-44(71-23(3)59)54(21-58)27(16-50(43,4)5)26-10-11-31-51(6)14-13-28(24(18-55)25(51)12-15-52(31,7)53(26,8)17-32(54)60)72-49-41(76-48-38(66)36(64)34(62)30(20-57)74-48)39(67)40(42(77-49)45(68)69)75-47-37(65)35(63)33(61)29(19-56)73-47/h9-10,24-25,27-44,47-49,55-58,60-67H,11-21H2,1-8H3,(H,68,69)/b22-9+/t24-,25?,27?,28+,29-,30-,31-,32-,33-,34-,35+,36+,37-,38-,39+,40+,41-,42+,43+,44+,47+,48+,49-,51+,52-,53+,54+/m1/s1
UniProtKB/SwissProt
UniProtKB/TrEMBL

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PC cid
PC sid
UniChem

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 780n/an/an/an/an/an/an/an/a



KU Leuven

Curated by ChEMBL


Assay Description
Ki values for sodium fluorescein (10 uM) uptake in OATP1B1-transfected CHO cells

Mol Pharmacol 83: 1257-67 (2013)


Article DOI: 10.1124/mol.112.084152
BindingDB Entry DOI: 10.7270/Q2TB18BP
More data for this
Ligand-Target Pair
Solute carrier organic anion transporter family member 1B3 (OATP1B3)


(Homo sapiens (Human))		BDBM50442878
PNG
(Beta-Escin | beta-ESCIN)
Show SMILES [H][C@@]1(O[C@H]2[C@H](O)[C@@H](O[C@]3([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@]([H])(O[C@H]3CC[C@@]4(C)C(CC[C@]5(C)[C@]4([H])CC=C4C6CC(C)(C)[C@@H](OC(=O)C(\C)=C\C)[C@H](OC(C)=O)[C@]6(CO)[C@H](O)C[C@]54C)[C@H]3CO)O[C@@H]2C(O)=O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O |r,t:38|
Show InChI InChI=1S/C54H84O24/c1-9-22(2)46(70)78-43-44(71-23(3)59)54(21-58)27(16-50(43,4)5)26-10-11-31-51(6)14-13-28(24(18-55)25(51)12-15-52(31,7)53(26,8)17-32(54)60)72-49-41(76-48-38(66)36(64)34(62)30(20-57)74-48)39(67)40(42(77-49)45(68)69)75-47-37(65)35(63)33(61)29(19-56)73-47/h9-10,24-25,27-44,47-49,55-58,60-67H,11-21H2,1-8H3,(H,68,69)/b22-9+/t24-,25?,27?,28+,29-,30-,31-,32-,33-,34-,35+,36+,37-,38-,39+,40+,41-,42+,43+,44+,47+,48+,49-,51+,52-,53+,54+/m1/s1
UniProtKB/SwissProt

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 2.61E+3n/an/an/an/an/an/an/an/a



KU Leuven

Curated by ChEMBL


Assay Description
Ki values for sodium fluorescein (10 uM) uptake in OATP1B3-transfected CHO cells

Mol Pharmacol 83: 1257-67 (2013)


Article DOI: 10.1124/mol.112.084152
BindingDB Entry DOI: 10.7270/Q2TB18BP
More data for this
Ligand-Target Pair
Solute carrier organic anion transporter family member 1B3 (OATP1B3)


(Homo sapiens (Human))		BDBM50442878
PNG
(Beta-Escin | beta-ESCIN)
Show SMILES [H][C@@]1(O[C@H]2[C@H](O)[C@@H](O[C@]3([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@]([H])(O[C@H]3CC[C@@]4(C)C(CC[C@]5(C)[C@]4([H])CC=C4C6CC(C)(C)[C@@H](OC(=O)C(\C)=C\C)[C@H](OC(C)=O)[C@]6(CO)[C@H](O)C[C@]54C)[C@H]3CO)O[C@@H]2C(O)=O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O |r,t:38|
Show InChI InChI=1S/C54H84O24/c1-9-22(2)46(70)78-43-44(71-23(3)59)54(21-58)27(16-50(43,4)5)26-10-11-31-51(6)14-13-28(24(18-55)25(51)12-15-52(31,7)53(26,8)17-32(54)60)72-49-41(76-48-38(66)36(64)34(62)30(20-57)74-48)39(67)40(42(77-49)45(68)69)75-47-37(65)35(63)33(61)29(19-56)73-47/h9-10,24-25,27-44,47-49,55-58,60-67H,11-21H2,1-8H3,(H,68,69)/b22-9+/t24-,25?,27?,28+,29-,30-,31-,32-,33-,34-,35+,36+,37-,38-,39+,40+,41-,42+,43+,44+,47+,48+,49-,51+,52-,53+,54+/m1/s1
UniProtKB/SwissProt

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n/an/a 3.39E+3n/an/an/an/an/an/a



KU Leuven

Curated by ChEMBL


Assay Description
pIC50 values for sodium fluorescein (10 uM) uptake in OATP1B3-transfected CHO cells

Mol Pharmacol 83: 1257-67 (2013)


Article DOI: 10.1124/mol.112.084152
BindingDB Entry DOI: 10.7270/Q2TB18BP
More data for this
Ligand-Target Pair
Solute carrier organic anion transporter family member 1B1 (OATP1B1)


(Homo sapiens (Human))		BDBM50442878
PNG
(Beta-Escin | beta-ESCIN)
Show SMILES [H][C@@]1(O[C@H]2[C@H](O)[C@@H](O[C@]3([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@]([H])(O[C@H]3CC[C@@]4(C)C(CC[C@]5(C)[C@]4([H])CC=C4C6CC(C)(C)[C@@H](OC(=O)C(\C)=C\C)[C@H](OC(C)=O)[C@]6(CO)[C@H](O)C[C@]54C)[C@H]3CO)O[C@@H]2C(O)=O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O |r,t:38|
Show InChI InChI=1S/C54H84O24/c1-9-22(2)46(70)78-43-44(71-23(3)59)54(21-58)27(16-50(43,4)5)26-10-11-31-51(6)14-13-28(24(18-55)25(51)12-15-52(31,7)53(26,8)17-32(54)60)72-49-41(76-48-38(66)36(64)34(62)30(20-57)74-48)39(67)40(42(77-49)45(68)69)75-47-37(65)35(63)33(61)29(19-56)73-47/h9-10,24-25,27-44,47-49,55-58,60-67H,11-21H2,1-8H3,(H,68,69)/b22-9+/t24-,25?,27?,28+,29-,30-,31-,32-,33-,34-,35+,36+,37-,38-,39+,40+,41-,42+,43+,44+,47+,48+,49-,51+,52-,53+,54+/m1/s1
UniProtKB/SwissProt
UniProtKB/TrEMBL

antibodypedia
GoogleScholar
AffyNet 
KEGG
PC cid
PC sid
UniChem

Similars
Article
PubMed
n/an/a 1.41E+3n/an/an/an/an/an/a



KU Leuven

Curated by ChEMBL


Assay Description
pIC50 values for sodium fluorescein (10 uM) uptake in OATP1B1-transfected CHO cells

Mol Pharmacol 83: 1257-67 (2013)


Article DOI: 10.1124/mol.112.084152
BindingDB Entry DOI: 10.7270/Q2TB18BP
More data for this
Ligand-Target Pair