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 7 IC50 6 EC50

PDB links: 2 PDB IDs match this monomer.

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 15 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
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	Purchase CHEMBL DrugBank KEGG PC cid PC sid PDB UniChem Patents Similars	Article 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) Article DOI: 10.1021/cb400452z BindingDB Entry DOI: 10.7270/Q27H1H0J
SRMLSC Curated by PubChem BioAssay					More data for this Ligand-Target Pair
Bile salt export pump (Homo sapiens (Human))	BDBM53721 ((4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-10,13-dim...) Show SMILES Show InChI	UniProtKB/SwissProt GoogleScholar	Purchase CHEMBL DrugBank KEGG PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	<1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of human BSEP expressed in baculovirus transfected fall armyworm Sf21 cell membranes vesicles assessed as reduction in ATP-dependent [3H]-...				Drug Metab Dispos 40: 2332-41 (2012) Article DOI: 10.1124/dmd.112.047068 BindingDB Entry DOI: 10.7270/Q2ZP488M
AstraZeneca 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	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) Article DOI: 10.1016/j.bmc.2015.01.048 BindingDB Entry DOI: 10.7270/Q2SF2XTX
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	Purchase CHEMBL DrugBank KEGG PC cid PC sid PDB UniChem Patents Similars	Article 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) Article DOI: 10.1016/j.ejmech.2016.01.002 BindingDB Entry DOI: 10.7270/Q21N82ZW
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	Purchase CHEMBL DrugBank KEGG PC cid PC sid PDB UniChem Patents Similars	Article 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) Article DOI: 10.1016/j.ejmech.2016.01.002 BindingDB Entry DOI: 10.7270/Q21N82ZW
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	Purchase CHEMBL DrugBank KEGG PC cid PC sid PDB UniChem Patents Similars	Article 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) Article DOI: 10.1016/j.ejmech.2016.01.002 BindingDB Entry DOI: 10.7270/Q21N82ZW
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	Purchase CHEMBL DrugBank KEGG PC cid PC sid PDB UniChem Patents Similars	Article 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) Article DOI: 10.1016/j.ejmech.2016.01.002 BindingDB Entry DOI: 10.7270/Q21N82ZW
University of Wisconsin Curated by ChEMBL					More data for this Ligand-Target Pair
Ileal bile acid transporter/bile acid cotransporter (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	Purchase CHEMBL DrugBank KEGG PC cid PC sid PDB UniChem Patents Similars	DrugBank Article 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) Article DOI: 10.1152/ajpgi.1998.274.1.G157 BindingDB Entry DOI: 10.7270/Q2B859C1
Wake Forest University Curated by ChEMBL					More data for this Ligand-Target Pair
Bile acid 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 NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar	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) Article DOI: 10.1021/jm7015864 BindingDB Entry DOI: 10.7270/Q2222VNJ
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	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) Article DOI: 10.1021/jm7015864 BindingDB Entry DOI: 10.7270/Q2222VNJ
INSERM Curated by ChEMBL					More data for this Ligand-Target Pair
Bile acid transporter (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 DrugBank GoogleScholar	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) BindingDB Entry DOI: 10.7270/Q2NS0W06
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	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) Article DOI: 10.1021/jm100860s BindingDB Entry DOI: 10.7270/Q2WM1FCK
Trinity College Dublin Curated by ChEMBL					More data for this Ligand-Target Pair
CDGSH iron-sulfur domain-containing protein 1 (Homo sapiens (Human))	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	Purchase CHEMBL DrugBank KEGG PC cid PC sid PDB UniChem Patents Similars	Article 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) Article DOI: 10.1016/j.bmcl.2016.09.009 BindingDB Entry DOI: 10.7270/Q2ZP483C
West Virginia University Curated by ChEMBL					More data for this Ligand-Target Pair
CDGSH iron-sulfur domain-containing protein 1 (Homo sapiens (Human))	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	Purchase CHEMBL DrugBank KEGG PC cid PC sid PDB UniChem Patents Similars	Article 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) Article DOI: 10.1016/j.bmcl.2016.09.009 BindingDB Entry DOI: 10.7270/Q2ZP483C
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	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) Article DOI: 10.1016/j.chembiol.2017.03.002 BindingDB Entry DOI: 10.7270/Q21R6PDF
Jagiellonian University					More data for this Ligand-Target Pair