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BDBM53721 (4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7-bis(oxidanyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid::(4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid::(4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]valeric acid::(R)-4-((3R,5S,7S,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid::3alpha,7beta-dihydroxycholanic acid::Actigall::CHEMBL1551::MLS000028461::SMR000058403::UDCA::URSODEOXYCHOLIC ACID::URSODIOL::Urso 250::Urso forte::Ursodesoxycholic Acid::cid_31401::ursodeoxycholicacid

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

InChI Key: InChIKey=RUDATBOHQWOJDD-UZVSRGJWSA-N

Data: 2 KI  6 IC50  6 EC50

PDB links: 2 PDB IDs match this monomer.

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 14 hits for monomerid = 53721   
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
CDGSH iron-sulfur domain-containing protein 1


(Homo sapiens)
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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PubMed
1.13E+3n/an/an/an/an/an/an/an/a



West Virginia University

Curated by ChEMBL


Assay Description
Displacement of [3H]rosiglitazone from recombinant human C-terminal His-tagged MitoNEET cytosolic domain (32 to 108 residues) expressed in Escherichi...


Citation and Details
More data for this
Ligand-Target Pair
Sodium-dependent bile acid transporter (iBAT)


(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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7.50E+4n/an/an/an/an/an/an/an/a



Wake Forest University

Curated by ChEMBL


Assay Description
TP_TRANSPORTER: inhibition of Taurocholate uptake in ASBT-expressing COS cells


Citation and Details
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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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)

More data for this
Ligand-Target Pair
Vitamin D 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/a>5.00E+4n/an/an/an/an/an/a



University of Wisconsin

Curated by ChEMBL


Assay Description
Antagonist activity against VP16 tagged-VDR-LBD (unknown origin) expressed in HEK293T cells assessed as inhibition of 1,25-dihydroxyvitamin D3-induce...


Citation and Details
More data for this
Ligand-Target Pair
Vitamin D 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...


Citation and Details
More data for this
Ligand-Target Pair
Vitamin D 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...


Citation and Details
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)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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)

More data for this
Ligand-Target Pair
Bile acid transporter


(Homo sapiens)
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/a 3.60E+3n/an/an/an/an/an/a



Vanderbilt University School of Medicine

Curated by ChEMBL


Assay Description
TP_TRANSPORTER: inhibition of Taurocholate uptake in NTCP-expressing HeLa cells


Citation and Details
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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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)

More data for this
Ligand-Target Pair
CDGSH iron-sulfur domain-containing protein 1


(Homo sapiens)
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/a 2.65E+4n/an/an/an/an/an/a



West Virginia University

Curated by ChEMBL


Assay Description
Displacement of [3H]rosiglitazone from recombinant human C-terminal His-tagged MitoNEET cytosolic domain (32 to 108 residues) expressed in Escherichi...


Citation and Details
More data for this
Ligand-Target Pair
Ubiquitin-specific peptidase 2a (USP2a)


(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/a>1.00E+5n/an/an/an/an/an/a



Jagiellonian University



Assay Description
The assays were performed using Infinite 200 PRO - Tecan plate reader and 96-well, black Greiner microplates in a 100 ml reaction volume. The assays ...


Cell Chem Biol 24: 458-470 (2017)

More data for this
Ligand-Target Pair
Zinc aminopeptidase


(Plasmodium falciparum (isolate FcB1 / Columbia))
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/a 2.60E+3n/an/an/an/an/an/a



SRMLSC

Curated by PubChem BioAssay


Assay Description
Southern Research Molecular Libraries Screening Center (SRMLSC) Southern Research Institute (Birmingham, Alabama) NIH Molecular Libraries Screening...


Citation and Details
More data for this
Ligand-Target Pair
Vitamin D 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/a>1.50E+5n/an/an/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...


Citation and Details
More data for this
Ligand-Target Pair