BDBM21675 (4R)-4-[(1S,2S,5R,7S,8R,9R,10S,11S,14R,15R)-8-ethyl-5,9-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]pentanoic acid::6-ECDCA::6-ethyl chenodeoxycholic acid::6-ethyl-3,7-dihydroxycholan-24-oic acid::6ECDCA::6alpha-Ethyl-Chenodeoxycholic Acid::INT-747::INT747::Ocaliva::US10208081, E6-ECDCA::US10266560, Example 6-ECDCA::US11208418, Example Obeticholic::obeticholic acid

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

InChI Key InChIKey=ZXERDUOLZKYMJM-ZWECCWDJSA-N

Data  36 EC50

PDB links: 2 PDB IDs match this monomer.

  Tab Delimited (TSV)   2D SDfile   Computed 3D by Vconf -m prep SDfile
Find this compound or compounds like it in BindingDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 36 hits for monomerid = 21675   

TargetG-protein coupled bile acid receptor 1(Homo sapiens (Human))
University Di Perugia

LigandPNGBDBM21675((4R)-4-[(1S,2S,5R,7S,8R,9R,10S,11S,14R,15R)-8-ethy...)
Affinity DataEC50:  755nMpH: 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
TargetBile acid receptor(Homo sapiens (Human))
Sunshine Lake Pharma

US Patent
LigandPNGBDBM21675((4R)-4-[(1S,2S,5R,7S,8R,9R,10S,11S,14R,15R)-8-ethy...)
Affinity DataEC50:  75nMAssay Description:Purchasing Invitrogen PV4833 Kit.Step 1, the compound was weighed and dissolved in 100% DMSO, the highest concentration is 3000 μM, and then dil...More data for this Ligand-Target Pair
TargetBile acid receptor(Homo sapiens (Human))
Sunshine Lake Pharma

US Patent
LigandPNGBDBM21675((4R)-4-[(1S,2S,5R,7S,8R,9R,10S,11S,14R,15R)-8-ethy...)
Affinity DataEC50:  99nMAssay Description:Binding affinity for Farnesoid X Receptor (FXR)More data for this Ligand-Target Pair
TargetBile acid receptor(Homo sapiens (Human))
Sunshine Lake Pharma

US Patent
LigandPNGBDBM21675((4R)-4-[(1S,2S,5R,7S,8R,9R,10S,11S,14R,15R)-8-ethy...)
Affinity DataEC50:  98nMAssay Description:Binding affinity to FXR assessed as ligand-dependent SRC1 recruitment by FRET based co-activator assayMore data for this Ligand-Target Pair
TargetBile acid receptor(Homo sapiens (Human))
Sunshine Lake Pharma

US Patent
LigandPNGBDBM21675((4R)-4-[(1S,2S,5R,7S,8R,9R,10S,11S,14R,15R)-8-ethy...)
Affinity DataEC50:  85nMAssay Description:Agonist activity at FXR (unknown origin) by reporter gene assayMore data for this Ligand-Target Pair
TargetBile acid receptor(Homo sapiens (Human))
Sunshine Lake Pharma

US Patent
LigandPNGBDBM21675((4R)-4-[(1S,2S,5R,7S,8R,9R,10S,11S,14R,15R)-8-ethy...)
Affinity DataEC50:  9.90E+4nMAssay Description:Agonist activity at FXR (unknown origin) by coactivator recruitment assayMore data for this Ligand-Target Pair
TargetBile acid receptor(Homo sapiens (Human))
Sunshine Lake Pharma

US Patent
LigandPNGBDBM21675((4R)-4-[(1S,2S,5R,7S,8R,9R,10S,11S,14R,15R)-8-ethy...)
Affinity DataEC50:  160nMAssay Description:Agonist activity at human FXR expressed in human HeLa cells assessed as receptor activation by BSEP promoter-driven firefly luciferase reporter gene ...More data for this Ligand-Target Pair
TargetBile acid receptor(Homo sapiens (Human))
Sunshine Lake Pharma

US Patent
LigandPNGBDBM21675((4R)-4-[(1S,2S,5R,7S,8R,9R,10S,11S,14R,15R)-8-ethy...)
Affinity DataEC50:  160nMAssay Description:Agonist activity at human full length FXR expressed in HeLa cells cotransfected with pSG5-human RXR after 24 hrs by Dual-Glo luciferase reporter gene...More data for this Ligand-Target Pair
TargetBile acid receptor(Homo sapiens (Human))
Sunshine Lake Pharma

US Patent
LigandPNGBDBM21675((4R)-4-[(1S,2S,5R,7S,8R,9R,10S,11S,14R,15R)-8-ethy...)
Affinity DataEC50:  200nMAssay Description:Agonist activity at human GST-fused FXR LBD assessed as coactivator interaction with receptor ligand binding domain by Alphascreen assayMore data for this Ligand-Target Pair
TargetG-protein coupled bile acid receptor 1(Homo sapiens (Human))
University Di Perugia

LigandPNGBDBM21675((4R)-4-[(1S,2S,5R,7S,8R,9R,10S,11S,14R,15R)-8-ethy...)
Affinity DataEC50:  2.00E+4nMAssay Description:Agonist activity at human TGR5 receptor expressed in NCI-H716 cells assessed as intracellular cAMP level by TR-FRET assayMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetG-protein coupled bile acid receptor 1(Homo sapiens (Human))
University Di Perugia

LigandPNGBDBM21675((4R)-4-[(1S,2S,5R,7S,8R,9R,10S,11S,14R,15R)-8-ethy...)
Affinity DataEC50:  100nMAssay Description:Agonist activity at wild type TGR5 (unknown origin)More data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetBile acid receptor(Homo sapiens (Human))
Sunshine Lake Pharma

US Patent
LigandPNGBDBM21675((4R)-4-[(1S,2S,5R,7S,8R,9R,10S,11S,14R,15R)-8-ethy...)
Affinity DataEC50:  99nMAssay Description:Effective concentration against Farnesoid X receptor (FXR)More data for this Ligand-Target Pair
TargetBile acid receptor(Homo sapiens (Human))
Sunshine Lake Pharma

US Patent
LigandPNGBDBM21675((4R)-4-[(1S,2S,5R,7S,8R,9R,10S,11S,14R,15R)-8-ethy...)
Affinity DataEC50:  90nMAssay Description:Binding affinity for human Farnesoid X receptor in FRET assayMore data for this Ligand-Target Pair
TargetBile acid receptor(Homo sapiens (Human))
Sunshine Lake Pharma

US Patent
LigandPNGBDBM21675((4R)-4-[(1S,2S,5R,7S,8R,9R,10S,11S,14R,15R)-8-ethy...)
Affinity DataEC50:  99nMAssay Description:Activation of human farnesoid X receptorMore data for this Ligand-Target Pair
TargetBile acid receptor(Homo sapiens (Human))
Sunshine Lake Pharma

US Patent
LigandPNGBDBM21675((4R)-4-[(1S,2S,5R,7S,8R,9R,10S,11S,14R,15R)-8-ethy...)
Affinity DataEC50:  99nMAssay Description:Agonist activity at FXR expressed in COS1 cells by cell-based bioluminescence assayMore data for this Ligand-Target Pair
TargetBile acid receptor(Homo sapiens (Human))
Sunshine Lake Pharma

US Patent
LigandPNGBDBM21675((4R)-4-[(1S,2S,5R,7S,8R,9R,10S,11S,14R,15R)-8-ethy...)
Affinity DataEC50:  550nMAssay Description:The assay utilizes non-human mammalian cells, CHO (Chinese hamster ovary) cells engineered to express human NR1H4 protein (referred to as FXR). Repor...More data for this Ligand-Target Pair
TargetBile acid receptor(Homo sapiens (Human))
Sunshine Lake Pharma

US Patent
LigandPNGBDBM21675((4R)-4-[(1S,2S,5R,7S,8R,9R,10S,11S,14R,15R)-8-ethy...)
Affinity DataEC50:  550nMAssay Description:The potency and efficacy of the compounds of the invention on TGR5 receptor was evaluated using in vitro assays which carried out using the express k...More data for this Ligand-Target Pair
TargetBile acid receptor(Homo sapiens (Human))
Sunshine Lake Pharma

US Patent
LigandPNGBDBM21675((4R)-4-[(1S,2S,5R,7S,8R,9R,10S,11S,14R,15R)-8-ethy...)
Affinity DataEC50:  100nMAssay Description:Agonist activity at FXR (unknown origin) assessed as recruitment of SRC1 peptide to FXR by FRET assayMore data for this Ligand-Target Pair
TargetG-protein coupled bile acid receptor 1(Homo sapiens (Human))
University Di Perugia

LigandPNGBDBM21675((4R)-4-[(1S,2S,5R,7S,8R,9R,10S,11S,14R,15R)-8-ethy...)
Affinity DataEC50:  918nMAssay Description:Agonist activity at human TGR5More data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetBile acid receptor(Homo sapiens (Human))
Sunshine Lake Pharma

US Patent
LigandPNGBDBM21675((4R)-4-[(1S,2S,5R,7S,8R,9R,10S,11S,14R,15R)-8-ethy...)
Affinity DataEC50:  42nMAssay Description:Agonist activity at human FXR expressed in HEK293T cells assessed as BSEP promoter driven cellular transcriptional activity after 24 hrs by luciferas...More data for this Ligand-Target Pair
TargetG-protein coupled bile acid receptor 1(Mus musculus)
Genomics Institute Of The Novartis Research Foundation

Curated by ChEMBL
LigandPNGBDBM21675((4R)-4-[(1S,2S,5R,7S,8R,9R,10S,11S,14R,15R)-8-ethy...)
Affinity DataEC50:  5.74E+3nMAssay Description:Agonist activity at mouse TGR5More data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetBile acid receptor(Homo sapiens (Human))
Sunshine Lake Pharma

US Patent
LigandPNGBDBM21675((4R)-4-[(1S,2S,5R,7S,8R,9R,10S,11S,14R,15R)-8-ethy...)
Affinity DataEC50:  550nMAssay Description:Determination of a ligand mediated Gal4 promoter driven transactivation to quantify ligand binding mediated activation of FXR. FXR Reporter Assay kit...More data for this Ligand-Target Pair
TargetG-protein coupled bile acid receptor 1(Homo sapiens (Human))
University Di Perugia

LigandPNGBDBM21675((4R)-4-[(1S,2S,5R,7S,8R,9R,10S,11S,14R,15R)-8-ethy...)
Affinity DataEC50:  840nMAssay Description:Agonist activity at human TGR5 expressed in HEK293 cells assessed as increase in intracellular cAMP level after 1 hr by TR-FRET assayMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetBile acid receptor(Homo sapiens (Human))
Sunshine Lake Pharma

US Patent
LigandPNGBDBM21675((4R)-4-[(1S,2S,5R,7S,8R,9R,10S,11S,14R,15R)-8-ethy...)
Affinity DataEC50:  180nMAssay Description:Agonist activity at recombinant human GST-tagged FXR LBD (193 to 472 residues) expressed in baculovirus-infected insect cells assessed as recruitment...More data for this Ligand-Target Pair
TargetBile acid receptor(Homo sapiens (Human))
Sunshine Lake Pharma

US Patent
LigandPNGBDBM21675((4R)-4-[(1S,2S,5R,7S,8R,9R,10S,11S,14R,15R)-8-ethy...)
Affinity DataEC50:  10nMAssay Description:Agonist activity at human FXR expressed in HEK293T cells assessed as BSEP promoter driven cellular transcriptional activity after 24 hrs by luciferas...More data for this Ligand-Target Pair
TargetBile acid receptor(Homo sapiens (Human))
Sunshine Lake Pharma

US Patent
LigandPNGBDBM21675((4R)-4-[(1S,2S,5R,7S,8R,9R,10S,11S,14R,15R)-8-ethy...)
Affinity DataEC50:  99nMAssay Description:Agonist activity at FXR (unknown origin)More data for this Ligand-Target Pair
TargetBile acid receptor(Homo sapiens (Human))
Sunshine Lake Pharma

US Patent
LigandPNGBDBM21675((4R)-4-[(1S,2S,5R,7S,8R,9R,10S,11S,14R,15R)-8-ethy...)
Affinity DataEC50:  85nMAssay Description:Agonist activity at FXR (unknown origin) by cell based assayMore data for this Ligand-Target Pair
TargetBile acid receptor(Homo sapiens (Human))
Sunshine Lake Pharma

US Patent
LigandPNGBDBM21675((4R)-4-[(1S,2S,5R,7S,8R,9R,10S,11S,14R,15R)-8-ethy...)
Affinity DataEC50:  500nMAssay Description:Transactivation of human FXR (unknown origin) expressed in HepG2 cells co-expressing pSG5RXR/pGL4.70 after 24 hrs post transfection by luciferase rep...More data for this Ligand-Target Pair
TargetBile acid receptor(Homo sapiens (Human))
Sunshine Lake Pharma

US Patent
LigandPNGBDBM21675((4R)-4-[(1S,2S,5R,7S,8R,9R,10S,11S,14R,15R)-8-ethy...)
Affinity DataEC50:  1.00E+4nMAssay Description:Agonist activity at GST-tagged human FXR-LBD (193 to 472 residues) using biotinylated SRC-1 peptide as substrate incubated for 1 hrs by HTRF assayMore data for this Ligand-Target Pair
TargetBile acid receptor(Homo sapiens (Human))
Sunshine Lake Pharma

US Patent
LigandPNGBDBM21675((4R)-4-[(1S,2S,5R,7S,8R,9R,10S,11S,14R,15R)-8-ethy...)
Affinity DataEC50:  4.20E+4nMAssay Description:Agonist activity at FXR transfected in human HEK293T cells o-expressing pGL3/hBSEP/luc incubated for 24 hrs by Steady-Glo reagent based luciferase re...More data for this Ligand-Target Pair
TargetBile acid receptor(Homo sapiens (Human))
Sunshine Lake Pharma

US Patent
LigandPNGBDBM21675((4R)-4-[(1S,2S,5R,7S,8R,9R,10S,11S,14R,15R)-8-ethy...)
Affinity DataEC50:  150nMAssay 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))
University Di Perugia

LigandPNGBDBM21675((4R)-4-[(1S,2S,5R,7S,8R,9R,10S,11S,14R,15R)-8-ethy...)
Affinity DataEC50:  1.50E+4nMAssay 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
TargetBile acid receptor(Homo sapiens (Human))
Sunshine Lake Pharma

US Patent
LigandPNGBDBM21675((4R)-4-[(1S,2S,5R,7S,8R,9R,10S,11S,14R,15R)-8-ethy...)
Affinity DataEC50:  290nMAssay Description:Agonist activity at GST-tagged human FXR LBD assessed as induction of biotinylated coactivator SRC-1 peptide recruitment measured after 2 hrs by stre...More data for this Ligand-Target Pair
TargetBile acid receptor(Homo sapiens (Human))
Sunshine Lake Pharma

US Patent
LigandPNGBDBM21675((4R)-4-[(1S,2S,5R,7S,8R,9R,10S,11S,14R,15R)-8-ethy...)
Affinity DataEC50:  710nMAssay Description:Agonist activity at human FXR expressed in HEK293 cells measured after 18 hrs by steady-glo luciferase reporter gene assayMore data for this Ligand-Target Pair
TargetG-protein coupled bile acid receptor 1(Homo sapiens (Human))
University Di Perugia

LigandPNGBDBM21675((4R)-4-[(1S,2S,5R,7S,8R,9R,10S,11S,14R,15R)-8-ethy...)
Affinity DataEC50:  24nMAssay Description:Agonist activity at human TGR5 expressed in HEK293 cells measured after 30 mins by cAMP substrate based assayMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetBile acid receptor(Homo sapiens (Human))
Sunshine Lake Pharma

US Patent
LigandPNGBDBM21675((4R)-4-[(1S,2S,5R,7S,8R,9R,10S,11S,14R,15R)-8-ethy...)
Affinity DataEC50:  361nMpH: 7.2 T: 2°CAssay Description:To evaluate FXR activity of compounds, COS1 (ATCC) cells were transfected with hFXR expression plasmid, mouse retinoid X receptor expression plasmid,...More data for this Ligand-Target Pair