BindingDB PrimarySearch

BDBM50300199 6alpha-ethyl-23(S)-methyl-cholic acid::CHEMBL567640

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

InChI Key: InChIKey=NPBCMXATLRCCLF-IRRLEISYSA-N

Data: 18 EC50

PDB links: 1 PDB ID matches this monomer.

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 18 hits for monomerid = 50300199
Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kcal/mole	IC50 nM	Kd nM	EC50 nM	k_off s^-1	k_on M^-1s^-1	pH	Temp °C
G-protein coupled bile acid receptor 1 (Homo sapiens (Human))	BDBM50300199 (6alpha-ethyl-23(S)-methyl-cholic acid \| CHEMBL5676...) Show SMILES Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	n/a	n/a	1.30E+4	n/a	n/a	n/a	n/a
F. Hoffmann-La Roche Inc Curated by ChEMBL					Assay Description Agonist activity at GPBAR1 in human NCI-H716 cells assessed as stimulation of cAMP production				Bioorg Med Chem Lett 23: 4627-32 (2013) Article DOI: 10.1016/j.bmcl.2013.06.017 BindingDB Entry DOI: 10.7270/Q2833TF1
F. Hoffmann-La Roche Inc Curated by ChEMBL					More data for this Ligand-Target Pair				3D Structure (crystal)
G-protein coupled bile acid receptor 1 (Mus musculus)	BDBM50300199 (6alpha-ethyl-23(S)-methyl-cholic acid \| CHEMBL5676...) Show SMILES Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL GoogleScholar	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Similars	PubMed	n/a	n/a	n/a	n/a	132	n/a	n/a	n/a	n/a
Henan University Curated by ChEMBL					Assay Description Agonist activity at mouse TGR5 transfected in HEK293T cells assessed intracellular cAMP level by HTRF assay				Bioorg Med Chem 32: (2021)
Henan University Curated by ChEMBL					More data for this Ligand-Target Pair
G-protein coupled bile acid receptor 1 (Homo sapiens (Human))	BDBM50300199 (6alpha-ethyl-23(S)-methyl-cholic acid \| CHEMBL5676...) Show SMILES Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	n/a	n/a	180	n/a	n/a	n/a	n/a
Universit£ degli Studi di Perugia Curated by ChEMBL					Assay Description Agonist activity at wild type TGR5 (unknown origin)				ACS Med Chem Lett 4: 1158-62 (2013) Article DOI: 10.1021/ml400247k BindingDB Entry DOI: 10.7270/Q26111SX
Universit£ degli Studi di Perugia Curated by ChEMBL					More data for this Ligand-Target Pair				3D Structure (crystal)
G-protein coupled bile acid receptor 1 (Mus musculus)	BDBM50300199 (6alpha-ethyl-23(S)-methyl-cholic acid \| CHEMBL5676...) Show SMILES Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL GoogleScholar	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	360	n/a	n/a	n/a	n/a
Chinese Academy of Sciences Curated by ChEMBL					Assay Description Agonist activity at mouse TGR5 expressed in HEK293 cells assessed CRE-induced luciferase activity after 5.5 hrs by reporter gene assay				Eur J Med Chem 69: 55-68 (2013) Article DOI: 10.1016/j.ejmech.2013.07.050 BindingDB Entry DOI: 10.7270/Q2GH9KCH
Chinese Academy of Sciences Curated by ChEMBL					More data for this Ligand-Target Pair
G-protein coupled bile acid receptor 1 (Homo sapiens (Human))	BDBM50300199 (6alpha-ethyl-23(S)-methyl-cholic acid \| CHEMBL5676...) Show SMILES Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	n/a	n/a	1.23E+3	n/a	n/a	n/a	n/a
Chinese Academy of Sciences Curated by ChEMBL					Assay Description Agonist activity at human TGR5 expressed in HEK293 cells assessed CRE-induced luciferase activity after 5.5 hrs by reporter gene assay				Eur J Med Chem 69: 55-68 (2013) Article DOI: 10.1016/j.ejmech.2013.07.050 BindingDB Entry DOI: 10.7270/Q2GH9KCH
Chinese Academy of Sciences Curated by ChEMBL					More data for this Ligand-Target Pair				3D Structure (crystal)
G-protein coupled bile acid receptor 1 (Homo sapiens (Human))	BDBM50300199 (6alpha-ethyl-23(S)-methyl-cholic acid \| CHEMBL5676...) Show SMILES Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	n/a	n/a	5.54E+3	n/a	n/a	n/a	n/a
Pfizer Inc Curated by ChEMBL					Assay Description Agonist activity at human TGR5 expressed in uninduced Flp-In-CHO-TO cells assessed as increase in intracellular cAMP measured after 48 hrs by HTRF co...				ACS Med Chem Lett 4: 63-8 (2013) Article DOI: 10.1021/ml300277t BindingDB Entry DOI: 10.7270/Q2NP25R3
Pfizer Inc Curated by ChEMBL					More data for this Ligand-Target Pair				3D Structure (crystal)
G-protein coupled bile acid receptor 1 (Homo sapiens (Human))	BDBM50300199 (6alpha-ethyl-23(S)-methyl-cholic acid \| CHEMBL5676...) Show SMILES Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	n/a	n/a	166	n/a	n/a	n/a	n/a
Pfizer Inc Curated by ChEMBL					Assay Description Agonist activity at human TGR5 expressed in deoxycycline-induced Flp-In-CHO-TO cells assessed as increase in intracellular cAMP measured after 48 hrs...				ACS Med Chem Lett 4: 63-8 (2013) Article DOI: 10.1021/ml300277t BindingDB Entry DOI: 10.7270/Q2NP25R3
Pfizer Inc Curated by ChEMBL					More data for this Ligand-Target Pair				3D Structure (crystal)
G-protein coupled bile acid receptor 1 (Homo sapiens (Human))	BDBM50300199 (6alpha-ethyl-23(S)-methyl-cholic acid \| CHEMBL5676...) Show SMILES Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	n/a	n/a	3.44E+3	n/a	n/a	n/a	n/a
Universita di Perugia Curated by ChEMBL					Assay Description Agonist activity at human TGR5 expressed in CHO cells assessed as increase in CRE-driven gene expression by luciferase reporter gene assay				J Med Chem 52: 7958-61 (2009) Article DOI: 10.1021/jm901390p BindingDB Entry DOI: 10.7270/Q2TM7C1X
Universita di Perugia Curated by ChEMBL					More data for this Ligand-Target Pair				3D Structure (crystal)
Bile acid receptor (Homo sapiens (Human))	BDBM50300199 (6alpha-ethyl-23(S)-methyl-cholic acid \| CHEMBL5676...) Show SMILES Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	>1.00E+5	n/a	n/a	n/a	n/a
Universita di Perugia Curated by ChEMBL					Assay Description Agonist activity at FXR expressed in COS1 cells by cell-based bioluminescence assay				J Med Chem 52: 7958-61 (2009) Article DOI: 10.1021/jm901390p BindingDB Entry DOI: 10.7270/Q2TM7C1X
Universita di Perugia Curated by ChEMBL					More data for this Ligand-Target Pair
Bile acid receptor (Homo sapiens (Human))	BDBM50300199 (6alpha-ethyl-23(S)-methyl-cholic acid \| CHEMBL5676...) Show SMILES Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	>1.00E+5	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Agonist activity at GST-tagged FXR-LBD using biotinylated-SRC-1 peptide as substrate preincubated with compound for 30 mins measured after 4 hrs				ACS Med Chem Lett 3: 273-277 (2012) Article DOI: 10.1021/ml200256d BindingDB Entry DOI: 10.7270/Q27D2W7K
TBA Curated by ChEMBL					More data for this Ligand-Target Pair
G-protein coupled bile acid receptor 1 (Homo sapiens (Human))	BDBM50300199 (6alpha-ethyl-23(S)-methyl-cholic acid \| CHEMBL5676...) Show SMILES Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	n/a	n/a	820	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Agonist activity at TGR5 expressed in NCI-H716 cells assessed as cAMP level after 60 mins by FRET analysis				ACS Med Chem Lett 3: 273-277 (2012) Article DOI: 10.1021/ml200256d BindingDB Entry DOI: 10.7270/Q27D2W7K
TBA Curated by ChEMBL					More data for this Ligand-Target Pair				3D Structure (crystal)
G-protein coupled bile acid receptor 1 (Homo sapiens (Human))	BDBM50300199 (6alpha-ethyl-23(S)-methyl-cholic acid \| CHEMBL5676...) Show SMILES Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Similars	PDB PubMed	n/a	n/a	n/a	n/a	1.00E+3	n/a	n/a	n/a	n/a
Chinese Academy of Sciences Curated by ChEMBL					Assay Description Agonist activity at human TGR5 expressed in HEK293 cells assessed as CRE-driven luciferase reporter gene activity incubated for 5.5 hrs and measured ...				Eur J Med Chem 203: (2020)
Chinese Academy of Sciences Curated by ChEMBL					More data for this Ligand-Target Pair				3D Structure (crystal)
G-protein coupled bile acid receptor 1 (Mus musculus)	BDBM50300199 (6alpha-ethyl-23(S)-methyl-cholic acid \| CHEMBL5676...) Show SMILES Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL GoogleScholar	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Similars	PubMed	n/a	n/a	n/a	n/a	251	n/a	n/a	n/a	n/a
Chinese Academy of Sciences Curated by ChEMBL					Assay Description Agonist activity at mouse TGR5 expressed in HEK293 cells assessed as CRE-driven luciferase reporter incubated for 5.5 hrs and measured by Steady Glow...				Eur J Med Chem 203: (2020)
Chinese Academy of Sciences Curated by ChEMBL					More data for this Ligand-Target Pair
Bile acid receptor FXR (Homo sapiens (Human))	BDBM50300199 (6alpha-ethyl-23(S)-methyl-cholic acid \| CHEMBL5676...) Show SMILES Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Similars	PubMed	n/a	n/a	n/a	n/a	>1.00E+5	n/a	n/a	n/a	n/a
TES Pharma S.r.l. Curated by ChEMBL					Assay Description Agonist activity at glutathione transferase-tagged human FXR-LBD using biotinylated Src-1 peptide incubated for 30 mins by recruitment coactivator as...				J Med Chem 59: 9201-9214 (2016)
TES Pharma S.r.l. Curated by ChEMBL					More data for this Ligand-Target Pair
G-protein coupled bile acid receptor 1 (Homo sapiens (Human))	BDBM50300199 (6alpha-ethyl-23(S)-methyl-cholic acid \| CHEMBL5676...) Show SMILES Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Similars	PDB PubMed	n/a	n/a	n/a	n/a	900	n/a	n/a	n/a	n/a
TES Pharma S.r.l. Curated by ChEMBL					Assay Description Agonist activity at TGR5 in human NCI-H716 cells assessed as stimulation of intracellular cAMP accumulation incubated for 60 mins by HTR-FRET assay				J Med Chem 59: 9201-9214 (2016)
TES Pharma S.r.l. Curated by ChEMBL					More data for this Ligand-Target Pair				3D Structure (crystal)
G-protein coupled bile acid receptor 1 (Homo sapiens (Human))	BDBM50300199 (6alpha-ethyl-23(S)-methyl-cholic acid \| CHEMBL5676...) Show SMILES Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Similars	PDB PubMed	n/a	n/a	n/a	n/a	96	n/a	n/a	n/a	n/a
Chinese Academy of Sciences Curated by ChEMBL					Assay Description Agonist activity at human TGR5 expressed in HEK293 cells measured after 30 mins by cAMP substrate based assay				J Med Chem 63: 12748-12772 (2020)
Chinese Academy of Sciences Curated by ChEMBL					More data for this Ligand-Target Pair				3D Structure (crystal)
G-protein coupled bile acid receptor 1 (Homo sapiens (Human))	BDBM50300199 (6alpha-ethyl-23(S)-methyl-cholic acid \| CHEMBL5676...) Show SMILES Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Similars	PDB PubMed	n/a	n/a	n/a	n/a	820	n/a	n/a	n/a	n/a
Henan University Curated by ChEMBL					Assay Description Agonist activity at human TGR5 transfected in HEK293T cells assessed intracellular cAMP level by HTRF assay				Bioorg Med Chem 32: (2021)
Henan University Curated by ChEMBL					More data for this Ligand-Target Pair				3D Structure (crystal)
G-protein coupled bile acid receptor 1 (Homo sapiens (Human))	BDBM50300199 (6alpha-ethyl-23(S)-methyl-cholic acid \| CHEMBL5676...) Show SMILES Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	n/a	n/a	293	n/a	n/a	n/a	n/a
Chung-Ang University Curated by ChEMBL					Assay Description Agonist activity at human TGR5 expressed in HEK293 cells assessed as cAMP level after 48 hrs by fluorescent assay				Bioorg Med Chem Lett 24: 4271-5 (2014) Article DOI: 10.1016/j.bmcl.2014.07.026 BindingDB Entry DOI: 10.7270/Q261122X
Chung-Ang University Curated by ChEMBL					More data for this Ligand-Target Pair				3D Structure (crystal)