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PubMed code 20504026

Compile data set for download or QSAR
Found 35 hits of Enzyme Inhibition Constant Data   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Sodium-dependent bile acid transporter (iBAT)


(Homo sapiens (Human))
BDBM50322476
PNG
((2S)-5-(4-tert-butylphenylamino)-2-((4R)-4-((3R,7R...)
Show SMILES C[C@H](CCC(=O)N[C@@H](CCC(=O)Nc1ccc(cc1)C(C)(C)C)C(O)=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
Show InChI InChI=1S/C39H60N2O6/c1-23(7-15-34(45)41-31(36(46)47)14-16-33(44)40-26-10-8-24(9-11-26)37(2,3)4)28-12-13-29-35-30(18-20-39(28,29)6)38(5)19-17-27(42)21-25(38)22-32(35)43/h8-11,23,25,27-32,35,42-43H,7,12-22H2,1-6H3,(H,40,44)(H,41,45)(H,46,47)/t23-,25-,27-,28-,29+,30+,31+,32-,35+,38+,39-/m1/s1
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Article
PubMed
275n/an/an/an/an/an/an/an/a



University of Maryland

Curated by ChEMBL


Assay Description
Inhibition of human ASBT expressed in MDCK cells assessed as inhibition of [3H]taurocholic acid uptake after 10 mins by liquid scintillation counting


J Med Chem 53: 4749-60 (2010)


Article DOI: 10.1021/jm1003683
BindingDB Entry DOI: 10.7270/Q2H70G0G
More data for this
Ligand-Target Pair
Sodium-dependent bile acid transporter (iBAT)


(Homo sapiens (Human))
BDBM50322507
PNG
((2S)-5-(3-tert-butylphenylamino)-2-((4R)-4-((3R,7R...)
Show SMILES C[C@H](CCC(=O)N[C@@H](CCC(=O)Nc1cccc(c1)C(C)(C)C)C(O)=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
Show InChI InChI=1S/C39H60N2O6/c1-23(10-14-34(45)41-31(36(46)47)13-15-33(44)40-26-9-7-8-24(20-26)37(2,3)4)28-11-12-29-35-30(17-19-39(28,29)6)38(5)18-16-27(42)21-25(38)22-32(35)43/h7-9,20,23,25,27-32,35,42-43H,10-19,21-22H2,1-6H3,(H,40,44)(H,41,45)(H,46,47)/t23-,25-,27-,28-,29+,30+,31+,32-,35+,38+,39-/m1/s1
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587n/an/an/an/an/an/an/an/a



University of Maryland

Curated by ChEMBL


Assay Description
Inhibition of human ASBT expressed in MDCK cells assessed as inhibition of [3H]taurocholic acid uptake after 10 mins by liquid scintillation counting


J Med Chem 53: 4749-60 (2010)


Article DOI: 10.1021/jm1003683
BindingDB Entry DOI: 10.7270/Q2H70G0G
More data for this
Ligand-Target Pair
Sodium-dependent bile acid transporter (iBAT)


(Homo sapiens (Human))
BDBM50322501
PNG
((2S)-2-((4R)-4-((3R,7R,8R,9S,10S,13R,14S,17R)-3,7-...)
Show SMILES C[C@H](CCC(=O)N[C@@H](CCC(=O)Nc1cccc(C)c1)C(O)=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
Show InChI InChI=1S/C36H54N2O6/c1-21-6-5-7-24(18-21)37-31(41)13-11-29(34(43)44)38-32(42)12-8-22(2)26-9-10-27-33-28(15-17-36(26,27)4)35(3)16-14-25(39)19-23(35)20-30(33)40/h5-7,18,22-23,25-30,33,39-40H,8-17,19-20H2,1-4H3,(H,37,41)(H,38,42)(H,43,44)/t22-,23-,25-,26-,27+,28+,29+,30-,33+,35+,36-/m1/s1
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889n/an/an/an/an/an/an/an/a



University of Maryland

Curated by ChEMBL


Assay Description
Inhibition of human ASBT expressed in MDCK cells assessed as inhibition of [3H]taurocholic acid uptake after 10 mins by liquid scintillation counting


J Med Chem 53: 4749-60 (2010)


Article DOI: 10.1021/jm1003683
BindingDB Entry DOI: 10.7270/Q2H70G0G
More data for this
Ligand-Target Pair
Sodium-dependent bile acid transporter (iBAT)


(Homo sapiens (Human))
BDBM50322480
PNG
((2S)-2-((4R)-4-((3R,7R,8R,9S,10S,13R,14S,17R)-3,7-...)
Show SMILES CCOC(=O)c1ccccc1NC(=O)CCC(NC(=O)CCC(C)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CCC12C)C(O)=O
Show InChI InChI=1S/C38H56N2O8/c1-5-48-36(47)25-8-6-7-9-29(25)39-33(44)15-13-30(35(45)46)40-32(43)14-10-22(2)26-11-12-27-34-28(17-19-38(26,27)4)37(3)18-16-24(41)20-23(37)21-31(34)42/h6-9,22-24,26-28,30-31,34,41-42H,5,10-21H2,1-4H3,(H,39,44)(H,40,43)(H,45,46)/t22-,23-,24-,26-,27+,28+,30+,31-,34+,37+,38-/m1/s1
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PubMed
1.15E+3n/an/an/an/an/an/an/an/a



University of Maryland

Curated by ChEMBL


Assay Description
Inhibition of human ASBT expressed in MDCK cells assessed as inhibition of [3H]taurocholic acid uptake after 10 mins by liquid scintillation counting


J Med Chem 53: 4749-60 (2010)


Article DOI: 10.1021/jm1003683
BindingDB Entry DOI: 10.7270/Q2H70G0G
More data for this
Ligand-Target Pair
Sodium-dependent bile acid transporter (iBAT)


(Homo sapiens (Human))
BDBM50322498
PNG
((2S)-2-((4R)-4-((3R,7R,8R,9S,10S,13R,14S,17R)-3,7-...)
Show SMILES C[C@H](CCC(=O)N[C@@H](CCC(=O)Nc1cccc(F)c1)C(O)=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
Show InChI InChI=1S/C35H51FN2O6/c1-20(7-11-31(42)38-28(33(43)44)10-12-30(41)37-23-6-4-5-22(36)19-23)25-8-9-26-32-27(14-16-35(25,26)3)34(2)15-13-24(39)17-21(34)18-29(32)40/h4-6,19-21,24-29,32,39-40H,7-18H2,1-3H3,(H,37,41)(H,38,42)(H,43,44)/t20-,21-,24-,25-,26+,27+,28+,29-,32+,34+,35-/m1/s1
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PubMed
1.25E+3n/an/an/an/an/an/an/an/a



University of Maryland

Curated by ChEMBL


Assay Description
Inhibition of human ASBT expressed in MDCK cells assessed as inhibition of [3H]taurocholic acid uptake after 10 mins by liquid scintillation counting


J Med Chem 53: 4749-60 (2010)


Article DOI: 10.1021/jm1003683
BindingDB Entry DOI: 10.7270/Q2H70G0G
More data for this
Ligand-Target Pair
Sodium-dependent bile acid transporter (iBAT)


(Homo sapiens (Human))
BDBM50322474
PNG
((S)-5-(4-chlorophenylamino)-2-((R)-4-((3R,5R,7R,8R...)
Show SMILES C[C@H](CCC(=O)N[C@@H](CCC(=O)Nc1ccc(Cl)cc1)C(O)=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
Show InChI InChI=1S/C35H51ClN2O6/c1-20(4-12-31(42)38-28(33(43)44)11-13-30(41)37-23-7-5-22(36)6-8-23)25-9-10-26-32-27(15-17-35(25,26)3)34(2)16-14-24(39)18-21(34)19-29(32)40/h5-8,20-21,24-29,32,39-40H,4,9-19H2,1-3H3,(H,37,41)(H,38,42)(H,43,44)/t20-,21-,24-,25-,26+,27+,28+,29-,32+,34+,35-/m1/s1
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1.91E+3n/an/an/an/an/an/an/an/a



University of Maryland

Curated by ChEMBL


Assay Description
Inhibition of human ASBT expressed in MDCK cells assessed as inhibition of [3H]taurocholic acid uptake after 10 mins by liquid scintillation counting


J Med Chem 53: 4749-60 (2010)


Article DOI: 10.1021/jm1003683
BindingDB Entry DOI: 10.7270/Q2H70G0G
More data for this
Ligand-Target Pair
Sodium-dependent bile acid transporter (iBAT)


(Homo sapiens (Human))
BDBM50322473
PNG
((S)-2-((R)-4-((3R,5R,7R,8R,9S,10S,13R,14S,17R)-3,7...)
Show SMILES CC(CCC(=O)NC(CCC(=O)Nc1ccccc1)C(O)=O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CCC12C
Show InChI InChI=1S/C35H52N2O6/c1-21(9-13-31(41)37-28(33(42)43)12-14-30(40)36-23-7-5-4-6-8-23)25-10-11-26-32-27(16-18-35(25,26)3)34(2)17-15-24(38)19-22(34)20-29(32)39/h4-8,21-22,24-29,32,38-39H,9-20H2,1-3H3,(H,36,40)(H,37,41)(H,42,43)/t21-,22-,24-,25-,26+,27+,28+,29-,32+,34+,35-/m1/s1
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PubMed
2.01E+3n/an/an/an/an/an/an/an/a



University of Maryland

Curated by ChEMBL


Assay Description
Inhibition of human ASBT expressed in MDCK cells assessed as inhibition of [3H]taurocholic acid uptake after 10 mins by liquid scintillation counting


J Med Chem 53: 4749-60 (2010)


Article DOI: 10.1021/jm1003683
BindingDB Entry DOI: 10.7270/Q2H70G0G
More data for this
Ligand-Target Pair
Sodium-dependent bile acid transporter (iBAT)


(Homo sapiens (Human))
BDBM50322475
PNG
((2S)-2-((4R)-4-((3R,7R,8R,9S,10S,13R,14S,17R)-3,7-...)
Show SMILES C[C@H](CCC(=O)N[C@@H](CCC(=O)Nc1ccc(cc1)C(F)(F)F)C(O)=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
Show InChI InChI=1S/C36H51F3N2O6/c1-20(4-12-31(45)41-28(33(46)47)11-13-30(44)40-23-7-5-21(6-8-23)36(37,38)39)25-9-10-26-32-27(15-17-35(25,26)3)34(2)16-14-24(42)18-22(34)19-29(32)43/h5-8,20,22,24-29,32,42-43H,4,9-19H2,1-3H3,(H,40,44)(H,41,45)(H,46,47)/t20-,22-,24-,25-,26+,27+,28+,29-,32+,34+,35-/m1/s1
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2.02E+3n/an/an/an/an/an/an/an/a



University of Maryland

Curated by ChEMBL


Assay Description
Inhibition of human ASBT expressed in MDCK cells assessed as inhibition of [3H]taurocholic acid uptake after 10 mins by liquid scintillation counting


J Med Chem 53: 4749-60 (2010)


Article DOI: 10.1021/jm1003683
BindingDB Entry DOI: 10.7270/Q2H70G0G
More data for this
Ligand-Target Pair
Sodium-dependent bile acid transporter (iBAT)


(Homo sapiens (Human))
BDBM50322491
PNG
(3-((S)-5-(benzylperoxy)-4-((R)-4-((3R,5R,7R,8R,9S,...)
Show SMILES CC(CCC(=O)NC(CCC(=O)Nc1cccc(c1)C(O)=O)C(=O)OOCc1ccccc1)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CCC12C
Show InChI InChI=1S/C43H58N2O9/c1-26(32-13-14-33-39-34(19-21-43(32,33)3)42(2)20-18-31(46)23-29(42)24-36(39)47)12-16-38(49)45-35(41(52)54-53-25-27-8-5-4-6-9-27)15-17-37(48)44-30-11-7-10-28(22-30)40(50)51/h4-11,22,26,29,31-36,39,46-47H,12-21,23-25H2,1-3H3,(H,44,48)(H,45,49)(H,50,51)/t26-,29-,31-,32-,33+,34+,35+,36-,39+,42+,43-/m1/s1
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2.24E+3n/an/an/an/an/an/an/an/a



University of Maryland

Curated by ChEMBL


Assay Description
Inhibition of human ASBT expressed in MDCK cells assessed as inhibition of [3H]taurocholic acid uptake after 10 mins by liquid scintillation counting


J Med Chem 53: 4749-60 (2010)


Article DOI: 10.1021/jm1003683
BindingDB Entry DOI: 10.7270/Q2H70G0G
More data for this
Ligand-Target Pair
Sodium-dependent bile acid transporter (iBAT)


(Homo sapiens (Human))
BDBM50322477
PNG
((2S)-2-((4R)-4-((3R,7R,8R,9S,10S,13R,14S,17R)-3,7-...)
Show SMILES COC(=O)c1ccccc1NC(=O)CC[C@H](NC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(O)=O
Show InChI InChI=1S/C37H54N2O8/c1-21(9-13-31(42)39-29(34(44)45)12-14-32(43)38-28-8-6-5-7-24(28)35(46)47-4)25-10-11-26-33-27(16-18-37(25,26)3)36(2)17-15-23(40)19-22(36)20-30(33)41/h5-8,21-23,25-27,29-30,33,40-41H,9-20H2,1-4H3,(H,38,43)(H,39,42)(H,44,45)/t21-,22-,23-,25-,26+,27+,29+,30-,33+,36+,37-/m1/s1
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2.30E+3n/an/an/an/an/an/an/an/a



University of Maryland

Curated by ChEMBL


Assay Description
Inhibition of human ASBT expressed in MDCK cells assessed as inhibition of [3H]taurocholic acid uptake after 10 mins by liquid scintillation counting


J Med Chem 53: 4749-60 (2010)


Article DOI: 10.1021/jm1003683
BindingDB Entry DOI: 10.7270/Q2H70G0G
More data for this
Ligand-Target Pair
Sodium-dependent bile acid transporter (iBAT)


(Homo sapiens (Human))
BDBM50322497
PNG
((2S)-2-((4R)-4-((3R,7R,8R,9S,10S,13R,14S,17R)-3,7-...)
Show SMILES C[C@H](CCC(=O)N[C@@H](CCC(=O)Nc1ccccc1F)C(O)=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
Show InChI InChI=1S/C35H51FN2O6/c1-20(8-12-30(41)38-28(33(43)44)11-13-31(42)37-27-7-5-4-6-26(27)36)23-9-10-24-32-25(15-17-35(23,24)3)34(2)16-14-22(39)18-21(34)19-29(32)40/h4-7,20-25,28-29,32,39-40H,8-19H2,1-3H3,(H,37,42)(H,38,41)(H,43,44)/t20-,21-,22-,23-,24+,25+,28+,29-,32+,34+,35-/m1/s1
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2.31E+3n/an/an/an/an/an/an/an/a



University of Maryland

Curated by ChEMBL


Assay Description
Inhibition of human ASBT expressed in MDCK cells assessed as inhibition of [3H]taurocholic acid uptake after 10 mins by liquid scintillation counting


J Med Chem 53: 4749-60 (2010)


Article DOI: 10.1021/jm1003683
BindingDB Entry DOI: 10.7270/Q2H70G0G
More data for this
Ligand-Target Pair
Sodium-dependent bile acid transporter (iBAT)


(Homo sapiens (Human))
BDBM50322500
PNG
((2S)-2-((4R)-4-((3R,7R,8R,9S,10S,13R,14S,17R)-3,7-...)
Show SMILES C[C@H](CCC(=O)N[C@@H](CCC(=O)Nc1ccccc1C)C(O)=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
Show InChI InChI=1S/C36H54N2O6/c1-21(9-13-31(41)38-29(34(43)44)12-14-32(42)37-28-8-6-5-7-22(28)2)25-10-11-26-33-27(16-18-36(25,26)4)35(3)17-15-24(39)19-23(35)20-30(33)40/h5-8,21,23-27,29-30,33,39-40H,9-20H2,1-4H3,(H,37,42)(H,38,41)(H,43,44)/t21-,23-,24-,25-,26+,27+,29+,30-,33+,35+,36-/m1/s1
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2.63E+3n/an/an/an/an/an/an/an/a



University of Maryland

Curated by ChEMBL


Assay Description
Inhibition of human ASBT expressed in MDCK cells assessed as inhibition of [3H]taurocholic acid uptake after 10 mins by liquid scintillation counting


J Med Chem 53: 4749-60 (2010)


Article DOI: 10.1021/jm1003683
BindingDB Entry DOI: 10.7270/Q2H70G0G
More data for this
Ligand-Target Pair
Sodium-dependent bile acid transporter (iBAT)


(Homo sapiens (Human))
BDBM50322484
PNG
((2S)-5-(2-aminophenylamino)-2-((4R)-4-((3R,7R,8R,9...)
Show SMILES C[C@H](CCC(=O)N[C@@H](CCC(=O)Nc1ccccc1N)C(O)=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
Show InChI InChI=1S/C35H53N3O6/c1-20(8-12-30(41)38-28(33(43)44)11-13-31(42)37-27-7-5-4-6-26(27)36)23-9-10-24-32-25(15-17-35(23,24)3)34(2)16-14-22(39)18-21(34)19-29(32)40/h4-7,20-25,28-29,32,39-40H,8-19,36H2,1-3H3,(H,37,42)(H,38,41)(H,43,44)/t20-,21-,22-,23-,24+,25+,28+,29-,32+,34+,35-/m1/s1
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2.64E+3n/an/an/an/an/an/an/an/a



University of Maryland

Curated by ChEMBL


Assay Description
Inhibition of human ASBT expressed in MDCK cells assessed as inhibition of [3H]taurocholic acid uptake after 10 mins by liquid scintillation counting


J Med Chem 53: 4749-60 (2010)


Article DOI: 10.1021/jm1003683
BindingDB Entry DOI: 10.7270/Q2H70G0G
More data for this
Ligand-Target Pair
Sodium-dependent bile acid transporter (iBAT)


(Homo sapiens (Human))
BDBM50322499
PNG
((2S)-2-((4R)-4-((3R,7R,8R,9S,10S,13R,14S,17R)-3,7-...)
Show SMILES C[C@H](CCC(=O)N[C@@H](CCC(=O)Nc1ccc(F)cc1)C(O)=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
Show InChI InChI=1S/C35H51FN2O6/c1-20(4-12-31(42)38-28(33(43)44)11-13-30(41)37-23-7-5-22(36)6-8-23)25-9-10-26-32-27(15-17-35(25,26)3)34(2)16-14-24(39)18-21(34)19-29(32)40/h5-8,20-21,24-29,32,39-40H,4,9-19H2,1-3H3,(H,37,41)(H,38,42)(H,43,44)/t20-,21-,24-,25-,26+,27+,28+,29-,32+,34+,35-/m1/s1
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3.02E+3n/an/an/an/an/an/an/an/a



University of Maryland

Curated by ChEMBL


Assay Description
Inhibition of human ASBT expressed in MDCK cells assessed as inhibition of [3H]taurocholic acid uptake after 10 mins by liquid scintillation counting


J Med Chem 53: 4749-60 (2010)


Article DOI: 10.1021/jm1003683
BindingDB Entry DOI: 10.7270/Q2H70G0G
More data for this
Ligand-Target Pair
Sodium-dependent bile acid transporter (iBAT)


(Homo sapiens (Human))
BDBM50322487
PNG
((2S)-5-(2,4-difluorophenylamino)-2-((4R)-4-((3R,7R...)
Show SMILES C[C@H](CCC(=O)N[C@@H](CCC(=O)Nc1ccc(F)cc1F)C(O)=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
Show InChI InChI=1S/C35H50F2N2O6/c1-19(4-10-30(42)39-28(33(44)45)9-11-31(43)38-27-8-5-21(36)18-26(27)37)23-6-7-24-32-25(13-15-35(23,24)3)34(2)14-12-22(40)16-20(34)17-29(32)41/h5,8,18-20,22-25,28-29,32,40-41H,4,6-7,9-17H2,1-3H3,(H,38,43)(H,39,42)(H,44,45)/t19-,20-,22-,23-,24+,25+,28+,29-,32+,34+,35-/m1/s1
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3.16E+3n/an/an/an/an/an/an/an/a



University of Maryland

Curated by ChEMBL


Assay Description
Inhibition of human ASBT expressed in MDCK cells assessed as inhibition of [3H]taurocholic acid uptake after 10 mins by liquid scintillation counting


J Med Chem 53: 4749-60 (2010)


Article DOI: 10.1021/jm1003683
BindingDB Entry DOI: 10.7270/Q2H70G0G
More data for this
Ligand-Target Pair
Sodium-dependent bile acid transporter (iBAT)


(Homo sapiens (Human))
BDBM50322502
PNG
((2S)-2-((4R)-4-((3R,7R,8R,9S,10S,13R,14S,17R)-3,7-...)
Show SMILES C[C@H](CCC(=O)N[C@@H](CCC(=O)Nc1ccc(C)cc1)C(O)=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
Show InChI InChI=1S/C36H54N2O6/c1-21-5-8-24(9-6-21)37-31(41)14-12-29(34(43)44)38-32(42)13-7-22(2)26-10-11-27-33-28(16-18-36(26,27)4)35(3)17-15-25(39)19-23(35)20-30(33)40/h5-6,8-9,22-23,25-30,33,39-40H,7,10-20H2,1-4H3,(H,37,41)(H,38,42)(H,43,44)/t22-,23-,25-,26-,27+,28+,29+,30-,33+,35+,36-/m1/s1
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3.20E+3n/an/an/an/an/an/an/an/a



University of Maryland

Curated by ChEMBL


Assay Description
Inhibition of human ASBT expressed in MDCK cells assessed as inhibition of [3H]taurocholic acid uptake after 10 mins by liquid scintillation counting


J Med Chem 53: 4749-60 (2010)


Article DOI: 10.1021/jm1003683
BindingDB Entry DOI: 10.7270/Q2H70G0G
More data for this
Ligand-Target Pair
Sodium-dependent bile acid transporter (iBAT)


(Homo sapiens (Human))
BDBM50322503
PNG
((2S)-2-((4R)-4-((3R,7R,8R,9S,10S,13R,14S,17R)-3,7-...)
Show SMILES COc1ccccc1NC(=O)CC[C@H](NC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(O)=O
Show InChI InChI=1S/C36H54N2O7/c1-21(9-13-31(41)38-28(34(43)44)12-14-32(42)37-27-7-5-6-8-30(27)45-4)24-10-11-25-33-26(16-18-36(24,25)3)35(2)17-15-23(39)19-22(35)20-29(33)40/h5-8,21-26,28-29,33,39-40H,9-20H2,1-4H3,(H,37,42)(H,38,41)(H,43,44)/t21-,22-,23-,24-,25+,26+,28+,29-,33+,35+,36-/m1/s1
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3.89E+3n/an/an/an/an/an/an/an/a



University of Maryland

Curated by ChEMBL


Assay Description
Inhibition of human ASBT expressed in MDCK cells assessed as inhibition of [3H]taurocholic acid uptake after 10 mins by liquid scintillation counting


J Med Chem 53: 4749-60 (2010)


Article DOI: 10.1021/jm1003683
BindingDB Entry DOI: 10.7270/Q2H70G0G
More data for this
Ligand-Target Pair
Sodium-dependent bile acid transporter (iBAT)


(Homo sapiens (Human))
BDBM50322506
PNG
((2S)-5-(2-tert-butylphenylamino)-2-((4R)-4-((3R,7R...)
Show SMILES C[C@H](CCC(=O)N[C@@H](CCC(=O)Nc1ccccc1C(C)(C)C)C(O)=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
Show InChI InChI=1S/C39H60N2O6/c1-23(11-15-33(44)41-31(36(46)47)14-16-34(45)40-30-10-8-7-9-27(30)37(2,3)4)26-12-13-28-35-29(18-20-39(26,28)6)38(5)19-17-25(42)21-24(38)22-32(35)43/h7-10,23-26,28-29,31-32,35,42-43H,11-22H2,1-6H3,(H,40,45)(H,41,44)(H,46,47)/t23-,24-,25-,26-,28+,29+,31+,32-,35+,38+,39-/m1/s1
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3.93E+3n/an/an/an/an/an/an/an/a



University of Maryland

Curated by ChEMBL


Assay Description
Inhibition of human ASBT expressed in MDCK cells assessed as inhibition of [3H]taurocholic acid uptake after 10 mins by liquid scintillation counting


J Med Chem 53: 4749-60 (2010)


Article DOI: 10.1021/jm1003683
BindingDB Entry DOI: 10.7270/Q2H70G0G
More data for this
Ligand-Target Pair
Sodium-dependent bile acid transporter (iBAT)


(Homo sapiens (Human))
BDBM50322479
PNG
((2S)-2-((4R)-4-((3R,7R,8R,9S,10S,13R,14S,17R)-3,7-...)
Show SMILES COC(=O)c1ccc(NC(=O)CC[C@H](NC(=O)CC[C@@H](C)[C@H]2CC[C@H]3[C@@H]4[C@H](O)C[C@H]5C[C@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)C(O)=O)cc1
Show InChI InChI=1S/C37H54N2O8/c1-21(5-13-32(43)39-29(34(44)45)12-14-31(42)38-24-8-6-22(7-9-24)35(46)47-4)26-10-11-27-33-28(16-18-37(26,27)3)36(2)17-15-25(40)19-23(36)20-30(33)41/h6-9,21,23,25-30,33,40-41H,5,10-20H2,1-4H3,(H,38,42)(H,39,43)(H,44,45)/t21-,23-,25-,26-,27+,28+,29+,30-,33+,36+,37-/m1/s1
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4.03E+3n/an/an/an/an/an/an/an/a



University of Maryland

Curated by ChEMBL


Assay Description
Inhibition of human ASBT expressed in MDCK cells assessed as inhibition of [3H]taurocholic acid uptake after 10 mins by liquid scintillation counting


J Med Chem 53: 4749-60 (2010)


Article DOI: 10.1021/jm1003683
BindingDB Entry DOI: 10.7270/Q2H70G0G
More data for this
Ligand-Target Pair
Sodium-dependent bile acid transporter (iBAT)


(Homo sapiens (Human))
BDBM50322504
PNG
((2S)-2-((4R)-4-((3R,7R,8R,9S,10S,13R,14S,17R)-3,7-...)
Show SMILES COc1cccc(NC(=O)CC[C@H](NC(=O)CC[C@@H](C)[C@H]2CC[C@H]3[C@@H]4[C@H](O)C[C@H]5C[C@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)C(O)=O)c1
Show InChI InChI=1S/C36H54N2O7/c1-21(8-12-32(42)38-29(34(43)44)11-13-31(41)37-23-6-5-7-25(20-23)45-4)26-9-10-27-33-28(15-17-36(26,27)3)35(2)16-14-24(39)18-22(35)19-30(33)40/h5-7,20-22,24,26-30,33,39-40H,8-19H2,1-4H3,(H,37,41)(H,38,42)(H,43,44)/t21-,22-,24-,26-,27+,28+,29+,30-,33+,35+,36-/m1/s1
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4.22E+3n/an/an/an/an/an/an/an/a



University of Maryland

Curated by ChEMBL


Assay Description
Inhibition of human ASBT expressed in MDCK cells assessed as inhibition of [3H]taurocholic acid uptake after 10 mins by liquid scintillation counting


J Med Chem 53: 4749-60 (2010)


Article DOI: 10.1021/jm1003683
BindingDB Entry DOI: 10.7270/Q2H70G0G
More data for this
Ligand-Target Pair
Sodium-dependent bile acid transporter (iBAT)


(Homo sapiens (Human))
BDBM50322489
PNG
((2S)-2-((4R)-4-((3R,7R,8R,9S,10S,13R,14S,17R)-3,7-...)
Show SMILES C[C@H](CCC(=O)N[C@@H](CCC(=O)Nc1cccc(C)c1C)C(O)=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
Show InChI InChI=1S/C37H56N2O6/c1-21-7-6-8-29(23(21)3)38-33(43)14-12-30(35(44)45)39-32(42)13-9-22(2)26-10-11-27-34-28(16-18-37(26,27)5)36(4)17-15-25(40)19-24(36)20-31(34)41/h6-8,22,24-28,30-31,34,40-41H,9-20H2,1-5H3,(H,38,43)(H,39,42)(H,44,45)/t22-,24-,25-,26-,27+,28+,30+,31-,34+,36+,37-/m1/s1
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4.30E+3n/an/an/an/an/an/an/an/a



University of Maryland

Curated by ChEMBL


Assay Description
Inhibition of human ASBT expressed in MDCK cells assessed as inhibition of [3H]taurocholic acid uptake after 10 mins by liquid scintillation counting


J Med Chem 53: 4749-60 (2010)


Article DOI: 10.1021/jm1003683
BindingDB Entry DOI: 10.7270/Q2H70G0G
More data for this
Ligand-Target Pair
Sodium-dependent bile acid transporter (iBAT)


(Homo sapiens (Human))
BDBM50322481
PNG
((2S)-2-((4R)-4-((3R,7R,8R,9S,10S,13R,14S,17R)-3,7-...)
Show SMILES CCOC(=O)c1ccc(NC(=O)CCC(NC(=O)CCC(C)C2CCC3C4C(O)CC5CC(O)CCC5(C)C4CCC23C)C(O)=O)cc1
Show InChI InChI=1S/C38H56N2O8/c1-5-48-36(47)23-7-9-25(10-8-23)39-32(43)15-13-30(35(45)46)40-33(44)14-6-22(2)27-11-12-28-34-29(17-19-38(27,28)4)37(3)18-16-26(41)20-24(37)21-31(34)42/h7-10,22,24,26-31,34,41-42H,5-6,11-21H2,1-4H3,(H,39,43)(H,40,44)(H,45,46)/t22-,24-,26-,27-,28+,29+,30+,31-,34+,37+,38-/m1/s1
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5.16E+3n/an/an/an/an/an/an/an/a



University of Maryland

Curated by ChEMBL


Assay Description
Inhibition of human ASBT expressed in MDCK cells assessed as inhibition of [3H]taurocholic acid uptake after 10 mins by liquid scintillation counting


J Med Chem 53: 4749-60 (2010)


Article DOI: 10.1021/jm1003683
BindingDB Entry DOI: 10.7270/Q2H70G0G
More data for this
Ligand-Target Pair
Sodium-dependent bile acid transporter (iBAT)


(Homo sapiens (Human))
BDBM50322490
PNG
((2S)-2-((4R)-4-((3R,7R,8R,9S,10S,13R,14S,17R)-3,7-...)
Show SMILES COc1cc(NC(=O)CC[C@H](NC(=O)CC[C@@H](C)[C@H]2CC[C@H]3[C@@H]4[C@H](O)C[C@H]5C[C@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)C(O)=O)cc(OC)c1
Show InChI InChI=1S/C37H56N2O8/c1-21(6-10-33(43)39-30(35(44)45)9-11-32(42)38-23-18-25(46-4)20-26(19-23)47-5)27-7-8-28-34-29(13-15-37(27,28)3)36(2)14-12-24(40)16-22(36)17-31(34)41/h18-22,24,27-31,34,40-41H,6-17H2,1-5H3,(H,38,42)(H,39,43)(H,44,45)/t21-,22-,24-,27-,28+,29+,30+,31-,34+,36+,37-/m1/s1
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5.19E+3n/an/an/an/an/an/an/an/a



University of Maryland

Curated by ChEMBL


Assay Description
Inhibition of human ASBT expressed in MDCK cells assessed as inhibition of [3H]taurocholic acid uptake after 10 mins by liquid scintillation counting


J Med Chem 53: 4749-60 (2010)


Article DOI: 10.1021/jm1003683
BindingDB Entry DOI: 10.7270/Q2H70G0G
More data for this
Ligand-Target Pair
Sodium-dependent bile acid transporter (iBAT)


(Homo sapiens (Human))
BDBM50322483
PNG
((2S)-5-(4-(tert-butoxycarbonylamino)phenylamino)-2...)
Show SMILES CC(CCC(=O)NC(CCC(=O)Nc1ccc(NC(=O)OC(C)(C)C)cc1)C(O)=O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CCC12C
Show InChI InChI=1S/C40H61N3O8/c1-23(28-12-13-29-35-30(18-20-40(28,29)6)39(5)19-17-27(44)21-24(39)22-32(35)45)7-15-34(47)43-31(36(48)49)14-16-33(46)41-25-8-10-26(11-9-25)42-37(50)51-38(2,3)4/h8-11,23-24,27-32,35,44-45H,7,12-22H2,1-6H3,(H,41,46)(H,42,50)(H,43,47)(H,48,49)/t23-,24-,27-,28-,29+,30+,31+,32-,35+,39+,40-/m1/s1
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5.26E+3n/an/an/an/an/an/an/an/a



University of Maryland

Curated by ChEMBL


Assay Description
Inhibition of human ASBT expressed in MDCK cells assessed as inhibition of [3H]taurocholic acid uptake after 10 mins by liquid scintillation counting


J Med Chem 53: 4749-60 (2010)


Article DOI: 10.1021/jm1003683
BindingDB Entry DOI: 10.7270/Q2H70G0G
More data for this
Ligand-Target Pair
Sodium-dependent bile acid transporter (iBAT)


(Homo sapiens (Human))
BDBM50322505
PNG
((2S)-2-((4R)-4-((3R,7R,8R,9S,10S,13R,14S,17R)-3,7-...)
Show SMILES COc1ccc(NC(=O)CC[C@H](NC(=O)CC[C@@H](C)[C@H]2CC[C@H]3[C@@H]4[C@H](O)C[C@H]5C[C@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)C(O)=O)cc1
Show InChI InChI=1S/C36H54N2O7/c1-21(5-13-32(42)38-29(34(43)44)12-14-31(41)37-23-6-8-25(45-4)9-7-23)26-10-11-27-33-28(16-18-36(26,27)3)35(2)17-15-24(39)19-22(35)20-30(33)40/h6-9,21-22,24,26-30,33,39-40H,5,10-20H2,1-4H3,(H,37,41)(H,38,42)(H,43,44)/t21-,22-,24-,26-,27+,28+,29+,30-,33+,35+,36-/m1/s1
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6.09E+3n/an/an/an/an/an/an/an/a



University of Maryland

Curated by ChEMBL


Assay Description
Inhibition of human ASBT expressed in MDCK cells assessed as inhibition of [3H]taurocholic acid uptake after 10 mins by liquid scintillation counting


J Med Chem 53: 4749-60 (2010)


Article DOI: 10.1021/jm1003683
BindingDB Entry DOI: 10.7270/Q2H70G0G
More data for this
Ligand-Target Pair
Sodium-dependent bile acid transporter (iBAT)


(Homo sapiens (Human))
BDBM50322482
PNG
((2S)-5-(3-(tert-butoxycarbonylamino)phenylamino)-2...)
Show SMILES CC(CCC(=O)NC(CCC(=O)Nc1cccc(NC(=O)OC(C)(C)C)c1)C(O)=O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CCC12C
Show InChI InChI=1S/C40H61N3O8/c1-23(28-11-12-29-35-30(17-19-40(28,29)6)39(5)18-16-27(44)20-24(39)21-32(35)45)10-14-34(47)43-31(36(48)49)13-15-33(46)41-25-8-7-9-26(22-25)42-37(50)51-38(2,3)4/h7-9,22-24,27-32,35,44-45H,10-21H2,1-6H3,(H,41,46)(H,42,50)(H,43,47)(H,48,49)/t23-,24-,27-,28-,29+,30+,31+,32-,35+,39+,40-/m1/s1
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6.53E+3n/an/an/an/an/an/an/an/a



University of Maryland

Curated by ChEMBL


Assay Description
Inhibition of human ASBT expressed in MDCK cells assessed as inhibition of [3H]taurocholic acid uptake after 10 mins by liquid scintillation counting


J Med Chem 53: 4749-60 (2010)


Article DOI: 10.1021/jm1003683
BindingDB Entry DOI: 10.7270/Q2H70G0G
More data for this
Ligand-Target Pair
Sodium-dependent bile acid transporter (iBAT)


(Homo sapiens (Human))
BDBM50322478
PNG
((2S)-2-((4R)-4-((3R,7R,8R,9S,10S,13R,14S,17R)-3,7-...)
Show SMILES COC(=O)c1cccc(NC(=O)CC[C@H](NC(=O)CC[C@@H](C)[C@H]2CC[C@H]3[C@@H]4[C@H](O)C[C@H]5C[C@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)C(O)=O)c1
Show InChI InChI=1S/C37H54N2O8/c1-21(8-12-32(43)39-29(34(44)45)11-13-31(42)38-24-7-5-6-22(18-24)35(46)47-4)26-9-10-27-33-28(15-17-37(26,27)3)36(2)16-14-25(40)19-23(36)20-30(33)41/h5-7,18,21,23,25-30,33,40-41H,8-17,19-20H2,1-4H3,(H,38,42)(H,39,43)(H,44,45)/t21-,23-,25-,26-,27+,28+,29+,30-,33+,36+,37-/m1/s1
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7.65E+3n/an/an/an/an/an/an/an/a



University of Maryland

Curated by ChEMBL


Assay Description
Inhibition of human ASBT expressed in MDCK cells assessed as inhibition of [3H]taurocholic acid uptake after 10 mins by liquid scintillation counting


J Med Chem 53: 4749-60 (2010)


Article DOI: 10.1021/jm1003683
BindingDB Entry DOI: 10.7270/Q2H70G0G
More data for this
Ligand-Target Pair
Sodium-dependent bile acid transporter (iBAT)


(Homo sapiens (Human))
BDBM50322488
PNG
((2S)-2-((4R)-4-((3R,7R,8R,9S,10S,13R,14S,17R)-3,7-...)
Show SMILES C[C@H](CCC(=O)N[C@@H](CCC(=O)Nc1c(C)cccc1C)C(O)=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
Show InChI InChI=1S/C37H56N2O6/c1-21(9-13-31(42)38-29(35(44)45)12-14-32(43)39-34-22(2)7-6-8-23(34)3)26-10-11-27-33-28(16-18-37(26,27)5)36(4)17-15-25(40)19-24(36)20-30(33)41/h6-8,21,24-30,33,40-41H,9-20H2,1-5H3,(H,38,42)(H,39,43)(H,44,45)/t21-,24-,25-,26-,27+,28+,29+,30-,33+,36+,37-/m1/s1
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8.07E+3n/an/an/an/an/an/an/an/a



University of Maryland

Curated by ChEMBL


Assay Description
Inhibition of human ASBT expressed in MDCK cells assessed as inhibition of [3H]taurocholic acid uptake after 10 mins by liquid scintillation counting


J Med Chem 53: 4749-60 (2010)


Article DOI: 10.1021/jm1003683
BindingDB Entry DOI: 10.7270/Q2H70G0G
More data for this
Ligand-Target Pair
Sodium-dependent bile acid transporter (iBAT)


(Homo sapiens (Human))
BDBM50322486
PNG
((2S)-5-(4-aminophenylamino)-2-((4R)-4-((3R,7R,8R,9...)
Show SMILES C[C@H](CCC(=O)N[C@@H](CCC(=O)Nc1ccc(N)cc1)C(O)=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
Show InChI InChI=1S/C35H53N3O6/c1-20(4-12-31(42)38-28(33(43)44)11-13-30(41)37-23-7-5-22(36)6-8-23)25-9-10-26-32-27(15-17-35(25,26)3)34(2)16-14-24(39)18-21(34)19-29(32)40/h5-8,20-21,24-29,32,39-40H,4,9-19,36H2,1-3H3,(H,37,41)(H,38,42)(H,43,44)/t20-,21-,24-,25-,26+,27+,28+,29-,32+,34+,35-/m1/s1
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PubMed
1.59E+4n/an/an/an/an/an/an/an/a



University of Maryland

Curated by ChEMBL


Assay Description
Inhibition of human ASBT expressed in MDCK cells assessed as inhibition of [3H]taurocholic acid uptake after 10 mins by liquid scintillation counting


J Med Chem 53: 4749-60 (2010)


Article DOI: 10.1021/jm1003683
BindingDB Entry DOI: 10.7270/Q2H70G0G
More data for this
Ligand-Target Pair
Sodium-dependent bile acid transporter (iBAT)


(Homo sapiens (Human))
BDBM50322485
PNG
((2S)-5-(3-aminophenylamino)-2-((4R)-4-((3R,7R,8R,9...)
Show SMILES C[C@H](CCC(=O)N[C@@H](CCC(=O)Nc1cccc(N)c1)C(O)=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
Show InChI InChI=1S/C35H53N3O6/c1-20(7-11-31(42)38-28(33(43)44)10-12-30(41)37-23-6-4-5-22(36)19-23)25-8-9-26-32-27(14-16-35(25,26)3)34(2)15-13-24(39)17-21(34)18-29(32)40/h4-6,19-21,24-29,32,39-40H,7-18,36H2,1-3H3,(H,37,41)(H,38,42)(H,43,44)/t20-,21-,24-,25-,26+,27+,28+,29-,32+,34+,35-/m1/s1
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1.63E+4n/an/an/an/an/an/an/an/a



University of Maryland

Curated by ChEMBL


Assay Description
Inhibition of human ASBT expressed in MDCK cells assessed as inhibition of [3H]taurocholic acid uptake after 10 mins by liquid scintillation counting


J Med Chem 53: 4749-60 (2010)


Article DOI: 10.1021/jm1003683
BindingDB Entry DOI: 10.7270/Q2H70G0G
More data for this
Ligand-Target Pair
Sodium-dependent bile acid transporter (iBAT)


(Homo sapiens (Human))
BDBM50322493
PNG
(3-((4S)-4-carboxylato-4-((4R)-4-((3R,7R,8R,9S,10S,...)
Show SMILES C[C@H](CCC(=O)N[C@@H](CCC(=O)Nc1cccc(c1)C(O)=O)C(O)=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
Show InChI InChI=1S/C36H52N2O8/c1-20(7-11-31(42)38-28(34(45)46)10-12-30(41)37-23-6-4-5-21(17-23)33(43)44)25-8-9-26-32-27(14-16-36(25,26)3)35(2)15-13-24(39)18-22(35)19-29(32)40/h4-6,17,20,22,24-29,32,39-40H,7-16,18-19H2,1-3H3,(H,37,41)(H,38,42)(H,43,44)(H,45,46)/t20-,22-,24-,25-,26+,27+,28+,29-,32+,35+,36-/m1/s1
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3.59E+4n/an/an/an/an/an/an/an/a



University of Maryland

Curated by ChEMBL


Assay Description
Inhibition of human ASBT expressed in MDCK cells assessed as inhibition of [3H]taurocholic acid uptake after 10 mins by liquid scintillation counting


J Med Chem 53: 4749-60 (2010)


Article DOI: 10.1021/jm1003683
BindingDB Entry DOI: 10.7270/Q2H70G0G
More data for this
Ligand-Target Pair
Sodium-dependent bile acid transporter (iBAT)


(Homo sapiens (Human))
BDBM50322492
PNG
(2-((S)-4-carboxy-4-((R)-4-((3R,5R,7R,8R,9S,10S,13R...)
Show SMILES C[C@H](CCC(=O)N[C@@H](CCC(=O)Nc1ccccc1C(O)=O)C(O)=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
Show InChI InChI=1S/C36H52N2O8/c1-20(8-12-30(41)38-28(34(45)46)11-13-31(42)37-27-7-5-4-6-23(27)33(43)44)24-9-10-25-32-26(15-17-36(24,25)3)35(2)16-14-22(39)18-21(35)19-29(32)40/h4-7,20-22,24-26,28-29,32,39-40H,8-19H2,1-3H3,(H,37,42)(H,38,41)(H,43,44)(H,45,46)/t20-,21-,22-,24-,25+,26+,28+,29-,32+,35+,36-/m1/s1
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4.04E+4n/an/an/an/an/an/an/an/a



University of Maryland

Curated by ChEMBL


Assay Description
Inhibition of human ASBT expressed in MDCK cells assessed as inhibition of [3H]taurocholic acid uptake after 10 mins by liquid scintillation counting


J Med Chem 53: 4749-60 (2010)


Article DOI: 10.1021/jm1003683
BindingDB Entry DOI: 10.7270/Q2H70G0G
More data for this
Ligand-Target Pair
Sodium-dependent bile acid transporter (iBAT)


(Homo sapiens (Human))
BDBM50322496
PNG
(4-(((4S)-4-carboxylato-4-((4R)-4-((3R,7R,8R,9S,10S...)
Show SMILES C[C@H](CCC(=O)N[C@@H](CCC(=O)NCc1ccc(cc1)C(O)=O)C(O)=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
Show InChI InChI=1S/C37H54N2O8/c1-21(4-12-32(43)39-29(35(46)47)11-13-31(42)38-20-22-5-7-23(8-6-22)34(44)45)26-9-10-27-33-28(15-17-37(26,27)3)36(2)16-14-25(40)18-24(36)19-30(33)41/h5-8,21,24-30,33,40-41H,4,9-20H2,1-3H3,(H,38,42)(H,39,43)(H,44,45)(H,46,47)/t21-,24-,25-,26-,27+,28+,29+,30-,33+,36+,37-/m1/s1
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4.10E+4n/an/an/an/an/an/an/an/a



University of Maryland

Curated by ChEMBL


Assay Description
Inhibition of human ASBT expressed in MDCK cells assessed as inhibition of [3H]taurocholic acid uptake after 10 mins by liquid scintillation counting


J Med Chem 53: 4749-60 (2010)


Article DOI: 10.1021/jm1003683
BindingDB Entry DOI: 10.7270/Q2H70G0G
More data for this
Ligand-Target Pair
Sodium-dependent bile acid transporter (iBAT)


(Homo sapiens (Human))
BDBM50322494
PNG
(4-((4S)-4-carboxylato-4-((4R)-4-((3R,7R,8R,9S,10S,...)
Show SMILES C[C@H](CCC(=O)N[C@@H](CCC(=O)Nc1ccc(cc1)C(O)=O)C(O)=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
Show InChI InChI=1S/C36H52N2O8/c1-20(4-12-31(42)38-28(34(45)46)11-13-30(41)37-23-7-5-21(6-8-23)33(43)44)25-9-10-26-32-27(15-17-36(25,26)3)35(2)16-14-24(39)18-22(35)19-29(32)40/h5-8,20,22,24-29,32,39-40H,4,9-19H2,1-3H3,(H,37,41)(H,38,42)(H,43,44)(H,45,46)/t20-,22-,24-,25-,26+,27+,28+,29-,32+,35+,36-/m1/s1
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1.08E+5n/an/an/an/an/an/an/an/a



University of Maryland

Curated by ChEMBL


Assay Description
Inhibition of human ASBT expressed in MDCK cells assessed as inhibition of [3H]taurocholic acid uptake after 10 mins by liquid scintillation counting


J Med Chem 53: 4749-60 (2010)


Article DOI: 10.1021/jm1003683
BindingDB Entry DOI: 10.7270/Q2H70G0G
More data for this
Ligand-Target Pair
Sodium-dependent bile acid transporter (iBAT)


(Homo sapiens (Human))
BDBM50322495
PNG
(3-(((4S)-4-carboxylato-4-((4R)-4-((3R,7R,8R,9S,10S...)
Show SMILES C[C@H](CCC(=O)N[C@@H](CCC(=O)NCc1cccc(c1)C(O)=O)C(O)=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
Show InChI InChI=1S/C37H54N2O8/c1-21(7-11-32(43)39-29(35(46)47)10-12-31(42)38-20-22-5-4-6-23(17-22)34(44)45)26-8-9-27-33-28(14-16-37(26,27)3)36(2)15-13-25(40)18-24(36)19-30(33)41/h4-6,17,21,24-30,33,40-41H,7-16,18-20H2,1-3H3,(H,38,42)(H,39,43)(H,44,45)(H,46,47)/t21-,24-,25-,26-,27+,28+,29+,30-,33+,36+,37-/m1/s1
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1.26E+5n/an/an/an/an/an/an/an/a



University of Maryland

Curated by ChEMBL


Assay Description
Inhibition of human ASBT expressed in MDCK cells assessed as inhibition of [3H]taurocholic acid uptake after 10 mins by liquid scintillation counting


J Med Chem 53: 4749-60 (2010)


Article DOI: 10.1021/jm1003683
BindingDB Entry DOI: 10.7270/Q2H70G0G
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%