BindingDB PrimarySearch

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.

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 14 hits for monomerid = 53721
Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kcal/mole	IC50 nM	Kd nM	EC50/IC50 nM	k_off s^-1	k_on M^-1s^-1	pH	Temp °C
CDGSH iron-sulfur domain-containing protein 1 (Homo sapiens)	BDBM53721 ((4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-10,13-dim...) Show SMILES Show InChI	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL DrugBank KEGG PC cid PC sid PDB UniChem Patents Similars	PubMed	1.13E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/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...				Bioorg Med Chem Lett 26: 5350-5353 (2016)
West Virginia University Curated by ChEMBL					More data for this Ligand-Target Pair
Sodium-dependent bile acid transporter (iBAT) (Homo sapiens (Human))	BDBM53721 ((4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-10,13-dim...) Show SMILES Show InChI	KEGG UniProtKB/SwissProt DrugBank GoogleScholar AffyNet	Purchase CHEMBL DrugBank KEGG PC cid PC sid PDB UniChem Patents Similars	DrugBank PubMed	7.50E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Wake Forest University Curated by ChEMBL					Assay Description TP_TRANSPORTER: inhibition of Taurocholate uptake in ASBT-expressing COS cells				Am J Physiol 274: 157-69 (1998)
Wake Forest University Curated by ChEMBL					More data for this Ligand-Target Pair
G-protein coupled bile acid receptor 1 (Homo sapiens (human))	BDBM53721 ((4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-10,13-dim...) Show SMILES Show InChI	Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL DrugBank KEGG PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	n/a	n/a	2.39E+3	n/a	n/a	n/a	n/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)
The Beckman Research Institute Curated by ChEMBL					More data for this Ligand-Target Pair
Vitamin D3 receptor (Homo sapiens (Human))	BDBM53721 ((4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-10,13-dim...) Show SMILES Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL DrugBank KEGG PC cid PC sid PDB UniChem Patents Similars	PubMed	n/a	n/a	>5.00E+4	n/a	n/a	n/a	n/a	n/a	n/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...				Eur J Med Chem 109: 238-46 (2016)
University of Wisconsin Curated by ChEMBL					More data for this Ligand-Target Pair
Vitamin D3 receptor (Homo sapiens (Human))	BDBM53721 ((4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-10,13-dim...) Show SMILES Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL DrugBank KEGG PC cid PC sid PDB UniChem Patents Similars	PubMed	n/a	n/a	n/a	n/a	>1.50E+5	n/a	n/a	n/a	n/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)
University of Wisconsin Curated by ChEMBL					More data for this Ligand-Target Pair
Vitamin D3 receptor (Homo sapiens (Human))	BDBM53721 ((4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-10,13-dim...) Show SMILES Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL DrugBank KEGG PC cid PC sid PDB UniChem Patents Similars	PubMed	n/a	n/a	n/a	n/a	>1.50E+5	n/a	n/a	n/a	n/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)
University of Wisconsin Curated by ChEMBL					More data for this Ligand-Target Pair
Bile acid receptor FXR (Homo sapiens (human))	BDBM53721 ((4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-10,13-dim...) Show SMILES Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL DrugBank KEGG PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	n/a	n/a	>5.00E+4	n/a	n/a	n/a	n/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)
INSERM Curated by ChEMBL					More data for this Ligand-Target Pair				3D Structure (crystal)
G-protein coupled bile acid receptor 1 (Homo sapiens (human))	BDBM53721 ((4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-10,13-dim...) Show SMILES Show InChI	Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL DrugBank KEGG PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	n/a	n/a	3.64E+4	n/a	n/a	n/a	n/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)
INSERM Curated by ChEMBL					More data for this Ligand-Target Pair
Bile acid transporter (Homo sapiens)	BDBM53721 ((4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-10,13-dim...) Show SMILES Show InChI	Reactome pathway KEGG UniProtKB/SwissProt DrugBank GoogleScholar AffyNet	Purchase CHEMBL DrugBank KEGG PC cid PC sid PDB UniChem Patents Similars	DrugBank PubMed	n/a	n/a	3.60E+3	n/a	n/a	n/a	n/a	n/a	n/a
Vanderbilt University School of Medicine Curated by ChEMBL					Assay Description TP_TRANSPORTER: inhibition of Taurocholate uptake in NTCP-expressing HeLa cells				J Pharmacol Exp Ther 291: 1204-9 (1999)
Vanderbilt University School of Medicine Curated by ChEMBL					More data for this Ligand-Target Pair
Glucocorticoid receptor (Homo sapiens (Human))	BDBM53721 ((4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-10,13-dim...) Show SMILES Show InChI	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL DrugBank KEGG PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	n/a	n/a	2.99E+5	n/a	n/a	n/a	n/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)
Trinity College Dublin Curated by ChEMBL					More data for this Ligand-Target Pair
CDGSH iron-sulfur domain-containing protein 1 (Homo sapiens)	BDBM53721 ((4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-10,13-dim...) Show SMILES Show InChI	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL DrugBank KEGG PC cid PC sid PDB UniChem Patents Similars	PubMed	n/a	n/a	2.65E+4	n/a	n/a	n/a	n/a	n/a	n/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...				Bioorg Med Chem Lett 26: 5350-5353 (2016)
West Virginia University Curated by ChEMBL					More data for this Ligand-Target Pair
Ubiquitin-specific peptidase 2a (USP2a) (Homo sapiens (Human))	BDBM53721 ((4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-10,13-dim...) Show SMILES Show InChI	PDB GoogleScholar AffyNet	Purchase CHEMBL DrugBank KEGG PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	>1.00E+5	n/a	n/a	n/a	n/a	n/a	n/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)
Jagiellonian University					More data for this Ligand-Target Pair
Zinc aminopeptidase (Plasmodium falciparum (isolate FcB1 / Columbia))	BDBM53721 ((4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-10,13-dim...) Show SMILES Show InChI	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL DrugBank KEGG PC cid PC sid PDB UniChem Patents Similars	PCBioAssay	n/a	n/a	2.60E+3	n/a	n/a	n/a	n/a	n/a	n/a
SRMLSC Curated by PubChem BioAssay					Assay Description Southern Research Molecular Libraries Screening Center (SRMLSC) Southern Research Institute (Birmingham, Alabama) NIH Molecular Libraries Screening...				PubChem Bioassay (2008)
SRMLSC Curated by PubChem BioAssay					More data for this Ligand-Target Pair
Vitamin D3 receptor (Homo sapiens (Human))	BDBM53721 ((4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-10,13-dim...) Show SMILES Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL DrugBank KEGG PC cid PC sid PDB UniChem Patents Similars	PubMed	n/a	n/a	>1.50E+5	n/a	n/a	n/a	n/a	n/a	n/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)
University of Wisconsin Curated by ChEMBL					More data for this Ligand-Target Pair