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  7 IC50  8 EC50

PDB links: 2 PDB IDs match this monomer.

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

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 17 hits for monomerid = 53721   

TargetCDGSH iron-sulfur domain-containing protein 1(Homo sapiens (Human))
West Virginia University

Curated by ChEMBL
LigandPNGBDBM53721((4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-10,13-dim...)
Affinity DataKi:  1.13E+3nMAssay Description:Displacement of [3H]rosiglitazone from recombinant human C-terminal His-tagged MitoNEET cytosolic domain (32 to 108 residues) expressed in Escherichi...More data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetIleal sodium/bile acid cotransporter(Homo sapiens (Human))
Wake Forest University

Curated by ChEMBL
LigandPNGBDBM53721((4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-10,13-dim...)
Affinity DataKi:  7.50E+4nMAssay Description:TP_TRANSPORTER: inhibition of Taurocholate uptake in ASBT-expressing COS cellsMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMedDrugBank

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

Curated by ChEMBL
LigandPNGBDBM53721((4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-10,13-dim...)
Affinity DataEC50:  2.39E+3nMAssay 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(Homo sapiens (Human))
University Of Wisconsin

Curated by ChEMBL
LigandPNGBDBM53721((4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-10,13-dim...)
Affinity DataIC50: >5.00E+4nMAssay Description:Antagonist activity against VP16 tagged-VDR-LBD (unknown origin) expressed in HEK293T cells assessed as inhibition of 1,25-dihydroxyvitamin D3-induce...More data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetVitamin D3 receptor(Homo sapiens (Human))
University Of Wisconsin

Curated by ChEMBL
LigandPNGBDBM53721((4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-10,13-dim...)
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
LigandPNGBDBM53721((4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-10,13-dim...)
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
LigandPNGBDBM53721((4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-10,13-dim...)
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
TargetBile acid receptor(Homo sapiens (Human))
Centre National de la Recherche Scientifique/INSERM/ULP

Curated by ChEMBL
LigandPNGBDBM53721((4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-10,13-dim...)
Affinity DataEC50: >5.00E+4nMAssay Description:Agonist activity at human FXR expressed in COS1 cells by luciferase assayMore data for this Ligand-Target Pair
TargetG-protein coupled bile acid receptor 1(Homo sapiens (Human))
The Beckman Research Institute

Curated by ChEMBL
LigandPNGBDBM53721((4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-10,13-dim...)
Affinity DataEC50:  3.64E+4nMAssay Description:Agonist activity at human TGR5 expressed in CHO cells by luciferase assayMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetSodium/bile acid cotransporter(Homo sapiens (Human))
Vanderbilt University School Of Medicine

Curated by ChEMBL
LigandPNGBDBM53721((4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-10,13-dim...)
Affinity DataIC50:  3.60E+3nMAssay Description:TP_TRANSPORTER: inhibition of Taurocholate uptake in NTCP-expressing HeLa cellsMore data for this Ligand-Target Pair
In DepthDetails PubMedDrugBank

TargetGlucocorticoid receptor(Homo sapiens (Human))
Trinity College Dublin

Curated by ChEMBL
LigandPNGBDBM53721((4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-10,13-dim...)
Affinity DataEC50:  2.99E+5nMAssay Description:Modulation of glucocorticoid receptor in human SKGT4 cells assessed as receptor translocation from cytoplasm to nucleus after 4 hrs by Hoechst staini...More data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetCDGSH iron-sulfur domain-containing protein 1(Homo sapiens (Human))
West Virginia University

Curated by ChEMBL
LigandPNGBDBM53721((4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-10,13-dim...)
Affinity DataIC50:  2.65E+4nMAssay Description:Displacement of [3H]rosiglitazone from recombinant human C-terminal His-tagged MitoNEET cytosolic domain (32 to 108 residues) expressed in Escherichi...More data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetBile salt export pump(Homo sapiens (Human))
Astrazeneca

Curated by ChEMBL
LigandPNGBDBM53721((4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-10,13-dim...)
Affinity DataIC50: <1.00E+4nMAssay Description:Inhibition of human BSEP expressed in baculovirus transfected fall armyworm Sf21 cell membranes vesicles assessed as reduction in ATP-dependent [3H]-...More data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetBile acid receptor(Homo sapiens (Human))
Centre National de la Recherche Scientifique/INSERM/ULP

Curated by ChEMBL
LigandPNGBDBM53721((4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-10,13-dim...)
Affinity DataEC50: >1.00E+5nMAssay Description:Agonist activity at glutathione transferase-tagged human FXR-LBD using biotinylated Src-1 peptide incubated for 30 mins by recruitment coactivator as...More data for this Ligand-Target Pair
TargetG-protein coupled bile acid receptor 1(Homo sapiens (Human))
The Beckman Research Institute

Curated by ChEMBL
LigandPNGBDBM53721((4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-10,13-dim...)
Affinity DataEC50: >1.00E+5nMAssay Description:Agonist activity at TGR5 in human NCI-H716 cells assessed as stimulation of intracellular cAMP accumulation incubated for 60 mins by HTR-FRET assayMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetM1 family aminopeptidase(Plasmodium falciparum (isolate FcB1 / Columbia))
Srmlsc

Curated by PubChem BioAssay
LigandPNGBDBM53721((4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-10,13-dim...)
Affinity DataIC50:  2.60E+3nMAssay Description:Southern Research Molecular Libraries Screening Center (SRMLSC) Southern Research Institute (Birmingham, Alabama) NIH Molecular Libraries Screening...More data for this Ligand-Target Pair
In DepthDetails PCBioAssay
TargetUbiquitin carboxyl-terminal hydrolase 2 [258-605](Homo sapiens (Human))
Jagiellonian University

LigandPNGBDBM53721((4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-10,13-dim...)
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