BDBM50236238 (3alpha,5beta)-3-hydroxycholan-24-oic acid::3alpha-hydroxy-5beta-cholan-24-oic acid::3alpha-hydroxy-5beta-cholanic acid::3alpha-hydroxy-5beta-cholanoic acid::5beta-cholanic acid-3alpha-ol::CHEMBL1478::LCA::cid_9903::lithocholic acid

SMILES C[C@H](CCC(O)=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

InChI Key InChIKey=SMEROWZSTRWXGI-HVATVPOCSA-N

Data  20 IC50  3 Kd  10 EC50

PDB links: 6 PDB IDs match this monomer.

  Tab Delimited (TSV)   2D SDfile   Computed 3D by Vconf -m prep SDfile
Find this compound or compounds like it in BindingDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 33 hits for monomerid = 50236238   

LigandPNGBDBM50236238((3alpha,5beta)-3-hydroxycholan-24-oic acid | 3alph...)
Affinity DataIC50:  4.82E+3nMAssay Description:Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute (SBMRI, San Diego, C...More data for this Ligand-Target Pair
In DepthDetails PCBioAssay

TargetTyrosine-protein phosphatase non-receptor type 2(Human)
Central University of Punjab

Curated by ChEMBL
LigandPNGBDBM50236238((3alpha,5beta)-3-hydroxycholan-24-oic acid | 3alph...)
Affinity DataIC50:  6.12E+3nMAssay Description:Inhibition of TCPTP (unknown origin) by SpectraMax 340 microplate reader AnalysisMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMed

TargetUbiquitin carboxyl-terminal hydrolase 2 [258-605](Human)
Jagiellonian University

LigandPNGBDBM50236238((3alpha,5beta)-3-hydroxycholan-24-oic acid | 3alph...)
Affinity DataIC50:  3.20E+4nMAssay 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 ...More data for this Ligand-Target Pair
In DepthDetails ArticlePubMed

TargetBile acid receptor(Human)
Beckman Research Institute

Curated by ChEMBL
LigandPNGBDBM50236238((3alpha,5beta)-3-hydroxycholan-24-oic acid | 3alph...)
Affinity DataIC50:  18nMAssay Description:Antagonist activity at human GST-tagged FXR after 20 mins by TR-FRET assayMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMed

TargetVitamin D3 receptor(Human)
Institute of Genetics and Molecular and Cellular Biology (Igbmc)

Curated by ChEMBL
LigandPNGBDBM50236238((3alpha,5beta)-3-hydroxycholan-24-oic acid | 3alph...)
Affinity DataKd:  330nMAssay Description:Binding affinity to N-terminal His-tagged human VDR LBD canonical site (118 to 427) by direct isothermal titration calorimetric analysisMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMed

TargetVitamin D3 receptor(Human)
Institute of Genetics and Molecular and Cellular Biology (Igbmc)

Curated by ChEMBL
LigandPNGBDBM50236238((3alpha,5beta)-3-hydroxycholan-24-oic acid | 3alph...)
Affinity DataKd:  9.52E+3nMAssay Description:Binding affinity to N-terminal His-tagged human VDR LBD low-affinity site (118 to 427) by direct isothermal titration calorimetric analysisMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMed

TargetVitamin D3 receptor(Human)
Institute of Genetics and Molecular and Cellular Biology (Igbmc)

Curated by ChEMBL
LigandPNGBDBM50236238((3alpha,5beta)-3-hydroxycholan-24-oic acid | 3alph...)
Affinity DataKd:  1.89E+4nMAssay Description:Binding affinity to N-terminal His-tagged human VDR LBD (118 to 427) by reverse isothermal titration calorimetric analysisMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMed

TargetEphrin type-A receptor 2(Human)
University of Parma

Curated by ChEMBL
LigandPNGBDBM50236238((3alpha,5beta)-3-hydroxycholan-24-oic acid | 3alph...)
Affinity DataIC50:  5.00E+4nMAssay Description:Antagonist activity at EphA2 in human PC3 cells assessed as inhibition of ephrin-A1-Fc-stimulated EphA2 phosphorylation pretreated for 20 mins by san...More data for this Ligand-Target Pair
In DepthDetails ArticlePubMed

TargetG-protein coupled bile acid receptor 1(Human)
The Beckman Research Institute

Curated by ChEMBL
LigandPNGBDBM50236238((3alpha,5beta)-3-hydroxycholan-24-oic acid | 3alph...)
Affinity DataEC50:  680nMAssay Description:Agonist activity at human GPBAR1 expressed in HEK293 cells assessed as increase in intracellular cAMP level after 30 mins by cAMP-Glo assayMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMed

TargetVitamin D3 receptor(Human)
Institute of Genetics and Molecular and Cellular Biology (Igbmc)

Curated by ChEMBL
LigandPNGBDBM50236238((3alpha,5beta)-3-hydroxycholan-24-oic acid | 3alph...)
Affinity DataEC50: >5.00E+4nMAssay Description:Agonist activity at VDR-LBD (unknown origin) expressed in Escherichia coli assessed as SRC2-3 coactivator peptide recruitment after 30 mins by fluore...More data for this Ligand-Target Pair
In DepthDetails ArticlePubMed

TargetVitamin D3 receptor(Human)
Institute of Genetics and Molecular and Cellular Biology (Igbmc)

Curated by ChEMBL
LigandPNGBDBM50236238((3alpha,5beta)-3-hydroxycholan-24-oic acid | 3alph...)
Affinity DataIC50:  1.36E+4nMAssay Description:Agonist activity at VDR-LBD (unknown origin) expressed in Escherichia coli assessed as SRC2-3 coactivator peptide recruitment after 30 mins by fluore...More data for this Ligand-Target Pair
In DepthDetails ArticlePubMed

TargetVitamin D3 receptor(Human)
Institute of Genetics and Molecular and Cellular Biology (Igbmc)

Curated by ChEMBL
LigandPNGBDBM50236238((3alpha,5beta)-3-hydroxycholan-24-oic acid | 3alph...)
Affinity DataEC50:  2.14E+3nMAssay Description:Agonist activity at VDR-LBD (unknown origin) expressed in Escherichia coli assessed as SRC2-3 coactivator peptide recruitment after 30 mins by fluore...More data for this Ligand-Target Pair
In DepthDetails ArticlePubMed

TargetVitamin D3 receptor(Human)
Institute of Genetics and Molecular and Cellular Biology (Igbmc)

Curated by ChEMBL
LigandPNGBDBM50236238((3alpha,5beta)-3-hydroxycholan-24-oic acid | 3alph...)
Affinity DataIC50:  4.67E+4nMAssay Description:Antagonist activity against VDR-LBD (unknown origin) expressed in Escherichia coli assessed as inhibition of VDR agonist LG190178-induced SRC2-3 coac...More data for this Ligand-Target Pair
In DepthDetails ArticlePubMed

TargetG-protein coupled bile acid receptor 1(Human)
The Beckman Research Institute

Curated by ChEMBL
LigandPNGBDBM50236238((3alpha,5beta)-3-hydroxycholan-24-oic acid | 3alph...)
Affinity DataEC50:  730nMAssay Description:Agonist activity at wild type TGR5 (unknown origin)More data for this Ligand-Target Pair
In DepthDetails ArticlePubMed

TargetEphrin type-A receptor 2(Human)
University of Parma

Curated by ChEMBL
LigandPNGBDBM50236238((3alpha,5beta)-3-hydroxycholan-24-oic acid | 3alph...)
Affinity DataIC50:  5.00E+4nMAssay Description:Antagonist activity at EphA2 receptor in human PC3 cells assessed as inhibition of ephrin-A1-Fc-stimulated cell retraction pretreated for 15 mins by ...More data for this Ligand-Target Pair
In DepthDetails ArticlePubMed

TargetG-protein coupled bile acid receptor 1(Human)
The Beckman Research Institute

Curated by ChEMBL
LigandPNGBDBM50236238((3alpha,5beta)-3-hydroxycholan-24-oic acid | 3alph...)
Affinity DataEC50:  580nMAssay Description:Agonist activity at human TGR5 expressed in CHO cells by luciferase assayMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMed

TargetBile acid receptor(Human)
Beckman Research Institute

Curated by ChEMBL
LigandPNGBDBM50236238((3alpha,5beta)-3-hydroxycholan-24-oic acid | 3alph...)
Affinity DataEC50:  2.00E+4nMAssay Description:Agonist activity at human FXR expressed in COS1 cells by luciferase assayMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMed

TargetG-protein coupled bile acid receptor 1(Human)
The Beckman Research Institute

Curated by ChEMBL
LigandPNGBDBM50236238((3alpha,5beta)-3-hydroxycholan-24-oic acid | 3alph...)
Affinity DataEC50:  5.60E+3nMAssay Description:Agonist activity at TGR5 expressed in CHO cells by CRE-driven luciferase reporter gene assayMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMed

TargetBile acid receptor(Human)
Beckman Research Institute

Curated by ChEMBL
LigandPNGBDBM50236238((3alpha,5beta)-3-hydroxycholan-24-oic acid | 3alph...)
Affinity DataEC50:  6.70E+3nMAssay Description:Agonist activity at human FXR expressed in COS1 cells by luciferase reporter gene assayMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMed

TargetTyrosine-protein phosphatase non-receptor type 2(Human)
Central University of Punjab

Curated by ChEMBL
LigandPNGBDBM50236238((3alpha,5beta)-3-hydroxycholan-24-oic acid | 3alph...)
Affinity DataIC50:  2.05E+4nMAssay Description:Inhibition of TCPTP by para-nitrophenyl phosphate release assayMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMed

TargetTyrosine-protein phosphatase non-receptor type 1(Human)
East China Normal University

Curated by ChEMBL
LigandPNGBDBM50236238((3alpha,5beta)-3-hydroxycholan-24-oic acid | 3alph...)
Affinity DataIC50:  1.27E+4nMAssay Description:Inhibition of PTP1B by para-nitrophenyl phosphate release assayMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMed

TargetG-protein coupled bile acid receptor 1(Human)
The Beckman Research Institute

Curated by ChEMBL
LigandPNGBDBM50236238((3alpha,5beta)-3-hydroxycholan-24-oic acid | 3alph...)
Affinity DataEC50:  5.00E+3nMAssay Description:Agonist activity at TGR5 expressed in NCI-H716 cells assessed as cAMP level after 60 mins by FRET analysisMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMed

TargetEphrin type-A receptor 2(Mouse)
University of Parma

Curated by ChEMBL
LigandPNGBDBM50236238((3alpha,5beta)-3-hydroxycholan-24-oic acid | 3alph...)
Affinity DataIC50:  7.90E+4nMAssay Description:Displacement of biotinylated ephrin-A1-Fc from recombinant mouse EphA2 receptor preincubated for 1 hr followed by biotinylated ephrin-A1-Fc addition ...More data for this Ligand-Target Pair
In DepthDetails ArticlePubMed

TargetBile acid receptor(Human)
Beckman Research Institute

Curated by ChEMBL
LigandPNGBDBM50236238((3alpha,5beta)-3-hydroxycholan-24-oic acid | 3alph...)
Affinity DataEC50: >1.00E+5nMAssay Description:Agonist activity at GST-tagged FXR-LBD (unknown origin) assessed as biotin-labeled SRC-1 recruitment after 30 mins by Alpha Screen assayMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMed

TargetEphrin type-A receptor 2(Mouse)
University of Parma

Curated by ChEMBL
LigandPNGBDBM50236238((3alpha,5beta)-3-hydroxycholan-24-oic acid | 3alph...)
Affinity DataIC50:  5.70E+4nMAssay Description:Displacement of biotinylated ephrinA1-Fc from recombinant mouse EphA2 Fc chimera protein by ELISAMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMed

TargetChaperonin GroEL(Escherichia coli)
Indiana University School of Medicine

Curated by ChEMBL
LigandPNGBDBM50236238((3alpha,5beta)-3-hydroxycholan-24-oic acid | 3alph...)
Affinity DataIC50: >2.50E+5nMAssay Description:Inhibition of ATPase activity of Escherichia coli GroEL expressed in Escherichia coliDH5alpha incubated for 60 mins using ATP by spectrometric analys...More data for this Ligand-Target Pair
In DepthDetails ArticlePubMed

TargetCo-chaperonin GroES(Escherichia coli)
Indiana University School of Medicine

Curated by ChEMBL
LigandPNGBDBM50236238((3alpha,5beta)-3-hydroxycholan-24-oic acid | 3alph...)
Affinity DataIC50:  5.90E+4nMAssay Description:Inhibition of Escherichia coli GroEL expressed in Escherichia coli DH5alpha/Escherichia coli GroES expressed in Escherichia coli BL21 (DE3) assessed ...More data for this Ligand-Target Pair
In DepthDetails ArticlePubMed

Target60 kDa heat shock protein, mitochondrial(Human)
Indiana University School of Medicine

Curated by ChEMBL
LigandPNGBDBM50236238((3alpha,5beta)-3-hydroxycholan-24-oic acid | 3alph...)
Affinity DataIC50:  1.00E+4nMAssay Description:Inhibition of human N-terminal octa-His-tagged HSP60 expressed in Escherichia coli Rosetta(DE3) pLysS/human HSP10 expressed in Escherichia coli Roset...More data for this Ligand-Target Pair
In DepthDetails ArticlePubMed

TargetThiosulfate sulfurtransferase(Human)
Indiana University School of Medicine

Curated by ChEMBL
LigandPNGBDBM50236238((3alpha,5beta)-3-hydroxycholan-24-oic acid | 3alph...)
Affinity DataIC50: >1.00E+5nMAssay Description:Inhibition of native rhodanese (unknown origin) assessed as reduction in rhodanese enzyme activity after 45 mins by Fe(SCN)3 dye based spectrometric ...More data for this Ligand-Target Pair
In DepthDetails ArticlePubMed

TargetCo-chaperonin GroES(Escherichia coli)
Indiana University School of Medicine

Curated by ChEMBL
LigandPNGBDBM50236238((3alpha,5beta)-3-hydroxycholan-24-oic acid | 3alph...)
Affinity DataIC50:  1.60E+4nMAssay Description:Inhibition of Escherichia coli GroEL expressed in Escherichia coliDH5alpha/Escherichia coli GroES expressed in Escherichia coli BL21 (DE3) assessed a...More data for this Ligand-Target Pair
In DepthDetails ArticlePubMed

TargetN-acyl-phosphatidylethanolamine-hydrolyzing phospholipase D(Human)
Leiden University and Oncode Institute

Curated by ChEMBL
LigandPNGBDBM50236238((3alpha,5beta)-3-hydroxycholan-24-oic acid | 3alph...)
Affinity DataIC50:  6.80E+4nMAssay Description:Inhibition of full length human NAPE-PLD expressed in HEK293T cell lysate using PED6 as substrate preincubated for 30 mins followed by substrate addi...More data for this Ligand-Target Pair
In DepthDetails ArticlePubMed

TargetTyrosine-protein phosphatase non-receptor type 1(Human)
East China Normal University

Curated by ChEMBL
LigandPNGBDBM50236238((3alpha,5beta)-3-hydroxycholan-24-oic acid | 3alph...)
Affinity DataIC50:  2.71E+3nMAssay Description:Inhibition of PTP1B (unknown origin) by SpectraMax 340 microplate reader AnalysisMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMed

TargetUbiquitin carboxyl-terminal hydrolase 2 [258-605](Human)
Jagiellonian University

LigandPNGBDBM50236238((3alpha,5beta)-3-hydroxycholan-24-oic acid | 3alph...)
Affinity DataIC50:  3.11E+4nMAssay 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 ...More data for this Ligand-Target Pair
In DepthDetails ArticlePubMed