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Compile Data Set for Download or QSAR

Found 6 hits of ec50 for drug = Actigall   
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
G-protein coupled bile acid receptor 1


(Homo sapiens (human))
BDBM53721
PNG
((4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-10,13-dim...)
Show SMILES C[C@H](CCC(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/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17-,18+,19+,20+,22+,23+,24-/m1/s1
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Article
PubMed
n/an/an/an/a 2.39E+3n/an/an/an/a



The Beckman Research Institute

Curated by ChEMBL


Assay Description
Agonist activity at human GPBAR1 expressed in HEK293 cells assessed as increase in intracellular cAMP level after 30 mins by cAMP-Glo assay


Bioorg Med Chem 23: 1613-28 (2015)


Article DOI: 10.1016/j.bmc.2015.01.048
BindingDB Entry DOI: 10.7270/Q2SF2XTX
More data for this
Ligand-Target Pair
G-protein coupled bile acid receptor 1


(Homo sapiens (human))
BDBM53721
PNG
((4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-10,13-dim...)
Show SMILES C[C@H](CCC(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/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17-,18+,19+,20+,22+,23+,24-/m1/s1
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n/an/an/an/a 3.64E+4n/an/an/an/a



INSERM

Curated by ChEMBL


Assay Description
Agonist activity at human TGR5 expressed in CHO cells by luciferase assay


J Med Chem 51: 1831-41 (2008)


Article DOI: 10.1021/jm7015864
BindingDB Entry DOI: 10.7270/Q2222VNJ
More data for this
Ligand-Target Pair
Bile acid receptor FXR


(Homo sapiens (human))
BDBM53721
PNG
((4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-10,13-dim...)
Show SMILES C[C@H](CCC(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/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17-,18+,19+,20+,22+,23+,24-/m1/s1
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n/an/an/an/a>5.00E+4n/an/an/an/a



INSERM

Curated by ChEMBL


Assay Description
Agonist activity at human FXR expressed in COS1 cells by luciferase assay


J Med Chem 51: 1831-41 (2008)


Article DOI: 10.1021/jm7015864
BindingDB Entry DOI: 10.7270/Q2222VNJ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Vitamin D3 receptor


(Homo sapiens (Human))
BDBM53721
PNG
((4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-10,13-dim...)
Show SMILES C[C@H](CCC(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/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17-,18+,19+,20+,22+,23+,24-/m1/s1
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n/an/an/an/a>1.50E+5n/an/an/an/a



University of Wisconsin

Curated by ChEMBL


Assay Description
Agonist activity at VDR-LBD (unknown origin) expressed in Escherichia coli assessed as SRC2-3 coactivator peptide recruitment after 30 mins by fluore...


Eur J Med Chem 109: 238-46 (2016)


Article DOI: 10.1016/j.ejmech.2016.01.002
BindingDB Entry DOI: 10.7270/Q21N82ZW
More data for this
Ligand-Target Pair
Vitamin D3 receptor


(Homo sapiens (Human))
BDBM53721
PNG
((4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-10,13-dim...)
Show SMILES C[C@H](CCC(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/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17-,18+,19+,20+,22+,23+,24-/m1/s1
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Article
PubMed
n/an/an/an/a>1.50E+5n/an/an/an/a



University of Wisconsin

Curated by ChEMBL


Assay Description
Agonist activity at VDR-LBD (unknown origin) expressed in Escherichia coli assessed as SRC2-3 coactivator peptide recruitment after 30 mins by fluore...


Eur J Med Chem 109: 238-46 (2016)


Article DOI: 10.1016/j.ejmech.2016.01.002
BindingDB Entry DOI: 10.7270/Q21N82ZW
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM53721
PNG
((4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-10,13-dim...)
Show SMILES C[C@H](CCC(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/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17-,18+,19+,20+,22+,23+,24-/m1/s1
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Article
PubMed
n/an/an/an/a 2.99E+5n/an/an/an/a



Trinity College Dublin

Curated by ChEMBL


Assay Description
Modulation of glucocorticoid receptor in human SKGT4 cells assessed as receptor translocation from cytoplasm to nucleus after 4 hrs by Hoechst staini...


J Med Chem 54: 122-30 (2011)


Article DOI: 10.1021/jm100860s
BindingDB Entry DOI: 10.7270/Q2WM1FCK
More data for this
Ligand-Target Pair