BDBM21680 (4R)-4-[(1S,2S,5R,7S,9R,10R,11S,14R,15R,16S)-5,9,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]pentanoic acid::(R)-4-((3R,5S,7R,8R,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-hexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid::3alpha,7alpha,12alpha-trihydroxy-5beta-cholan-24-oic acid::CGG::CHEMBL205596::CHOLBAM::Cholate::Cholic Acid::cholicacid

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

InChI Key InChIKey=BHQCQFFYRZLCQQ-OELDTZBJSA-N

Data  1 KI  5 IC50  1 Kd  10 EC50

PDB links: 123 PDB IDs match this monomer.

  Tab Delimited (TSV)   2D SDfile   Computed 3D by Vconf -m prep SDfile
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Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 17 hits for monomerid = 21680   

TargetSolute carrier organic anion transporter family member(Danio rerio (Zebrafish))
Rudjer Boskovic Institute

LigandPNGBDBM21680((4R)-4-[(1S,2S,5R,7S,9R,10R,11S,14R,15R,16S)-5,9,1...)
Affinity DataKi:  1.41E+5nMAssay Description:In the inhibition experiments, the cells were preincubated for 20 s with test compounds, followed by a 5-min incubation with [3H]E3S (5 nM) or 30-min...More data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetUbiquitin carboxyl-terminal hydrolase 2 [258-605](Homo sapiens (Human))
Jagiellonian University

LigandPNGBDBM21680((4R)-4-[(1S,2S,5R,7S,9R,10R,11S,14R,15R,16S)-5,9,1...)
Affinity DataIC50: >1.00E+5nMAssay 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
TargetVitamin D3 receptor(Homo sapiens (Human))
University Of Wisconsin

Curated by ChEMBL
LigandPNGBDBM21680((4R)-4-[(1S,2S,5R,7S,9R,10R,11S,14R,15R,16S)-5,9,1...)
Affinity DataEC50: >1.50E+5nMAssay Description:Agonist activity at VP16 tagged-VDR-LBD (unknown origin) expressed in HEK293T cells assessed as SRC1 coactivator peptide recruitment after 16 hrs by ...More data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetVitamin D3 receptor(Homo sapiens (Human))
University Of Wisconsin

Curated by ChEMBL
LigandPNGBDBM21680((4R)-4-[(1S,2S,5R,7S,9R,10R,11S,14R,15R,16S)-5,9,1...)
Affinity DataIC50: >1.50E+5nMAssay 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(Homo sapiens (Human))
University Of Wisconsin

Curated by ChEMBL
LigandPNGBDBM21680((4R)-4-[(1S,2S,5R,7S,9R,10R,11S,14R,15R,16S)-5,9,1...)
Affinity DataEC50: >1.50E+5nMAssay 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(Homo sapiens (Human))
University Of Wisconsin

Curated by ChEMBL
LigandPNGBDBM21680((4R)-4-[(1S,2S,5R,7S,9R,10R,11S,14R,15R,16S)-5,9,1...)
Affinity DataIC50: >1.50E+5nMAssay 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
TargetPhospholipase A2(Homo sapiens (Human))
University Of Delaware

Curated by ChEMBL
LigandPNGBDBM21680((4R)-4-[(1S,2S,5R,7S,9R,10R,11S,14R,15R,16S)-5,9,1...)
Affinity DataKd: >1.50E+5nMAssay Description:Binding affinity to human pancreatic recombinant 1B PLA2 expressed in Escherichia coli by resonance energy transfer assay in presence of trimethyl-am...More data for this Ligand-Target Pair
In DepthDetails ArticlePubMedDrugBank

TargetBile acid receptor(Homo sapiens (Human))
University Of Perugia

Curated by ChEMBL
LigandPNGBDBM21680((4R)-4-[(1S,2S,5R,7S,9R,10R,11S,14R,15R,16S)-5,9,1...)
Affinity DataEC50:  4.50E+4nMAssay 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
TargetG-protein coupled bile acid receptor 1(Mus musculus)
Kalypsys

Curated by ChEMBL
LigandPNGBDBM21680((4R)-4-[(1S,2S,5R,7S,9R,10R,11S,14R,15R,16S)-5,9,1...)
Affinity DataIC50:  5.30E+3nMAssay Description:Agonist activity at mouse TGR5 receptor expressed in HEK293 cells assessed as intracellular cAMP levelMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetG-protein coupled bile acid receptor 1(Homo sapiens (Human))
Universit£

Curated by ChEMBL
LigandPNGBDBM21680((4R)-4-[(1S,2S,5R,7S,9R,10R,11S,14R,15R,16S)-5,9,1...)
Affinity DataEC50:  1.98E+4nMAssay Description:Agonist activity at wild type TGR5 (unknown origin)More data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetG-protein coupled bile acid receptor 1(Homo sapiens (Human))
Universit£

Curated by ChEMBL
LigandPNGBDBM21680((4R)-4-[(1S,2S,5R,7S,9R,10R,11S,14R,15R,16S)-5,9,1...)
Affinity DataEC50:  1.36E+4nMAssay Description:Agonist activity at human TGR5 expressed in CHO cells assessed as increase in CRE-driven gene expression by luciferase reporter gene assayMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetBile acid receptor(Homo sapiens (Human))
University Of Perugia

Curated by ChEMBL
LigandPNGBDBM21680((4R)-4-[(1S,2S,5R,7S,9R,10R,11S,14R,15R,16S)-5,9,1...)
Affinity DataEC50: >1.00E+5nMAssay Description:Agonist activity at FXR expressed in COS1 cells by cell-based bioluminescence assayMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetG-protein coupled bile acid receptor 1(Homo sapiens (Human))
Universit£

Curated by ChEMBL
LigandPNGBDBM21680((4R)-4-[(1S,2S,5R,7S,9R,10R,11S,14R,15R,16S)-5,9,1...)
Affinity DataEC50:  1.36E+4nMAssay Description:Agonist activity at human TGR5 expressed in CHO cells by luciferase assayMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetG-protein coupled bile acid receptor 1(Homo sapiens (Human))
Universit£

Curated by ChEMBL
LigandPNGBDBM21680((4R)-4-[(1S,2S,5R,7S,9R,10R,11S,14R,15R,16S)-5,9,1...)
Affinity DataEC50:  1.36E+4nMAssay 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
TargetBile acid receptor(Homo sapiens (Human))
University Of Perugia

Curated by ChEMBL
LigandPNGBDBM21680((4R)-4-[(1S,2S,5R,7S,9R,10R,11S,14R,15R,16S)-5,9,1...)
Affinity DataEC50: >1.00E+5nMAssay Description:Agonist activity at GST-tagged FXR-LBD using biotinylated-SRC-1 peptide as substrate preincubated with compound for 30 mins measured after 4 hrsMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetG-protein coupled bile acid receptor 1(Homo sapiens (Human))
Universit£

Curated by ChEMBL
LigandPNGBDBM21680((4R)-4-[(1S,2S,5R,7S,9R,10R,11S,14R,15R,16S)-5,9,1...)
Affinity DataEC50:  1.36E+4nMpH: 7.2 T: 2°CAssay Description:For transient transfection assays to analyze TGR5 activity, Chinese hamster ovary (CHO) cells were transfected with hTGR5 expression plasmid, cAMP-re...More data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetG-protein coupled bile acid receptor 1(Homo sapiens (Human))
Universit£

Curated by ChEMBL
LigandPNGBDBM21680((4R)-4-[(1S,2S,5R,7S,9R,10R,11S,14R,15R,16S)-5,9,1...)
Affinity DataIC50:  6.00E+3nMAssay Description:Agonist activity at human TGR5 receptor expressed in HEK293 cells assessed as intracellular cAMP levelMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMed