BindingDB

null

SMILES [H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)C[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=RUDATBOHQWOJDD-BSWAIDMHSA-N

PDB links: 6 PDB IDs match this monomer. 34 PDB IDs contain this monomer as substructures. 34 PDB IDs contain inhibitors having a similarity of 90% to this monomer.

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 3 hits for monomerid = 21674

Bile acid receptor(Homo sapiens (Human))
TBA

Curated by ChEMBL

BDBM21674((4R)-4-[(1S,2S,5R,7S,9R,10R,11S,14R,15R)-5,9-dihyd...)copy SMILEScopy InChI

EC50: 8.66E+3nMAssay Description:Effective concentration against Farnesoid X receptor (FXR)More data for this Ligand-Target Pair

PDB MMDB NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar

Purchase DrugBank MCE
KEGG MMDB PC cid PC sid PDB Patents Similars

Details
BindingDB Entry DOI: 10.7270/Q25D8SKGPubMed DrugBank
PDB

3D Structure (crystal)

Bile acid receptor(Homo sapiens (Human))
TBA

Curated by ChEMBL

BDBM21674((4R)-4-[(1S,2S,5R,7S,9R,10R,11S,14R,15R)-5,9-dihyd...)copy SMILEScopy InChI

EC50: 1.30E+4nMAssay Description:Agonist activity at GST-tagged FXR-LBD using biotinylated-SRC-1 peptide as substrate preincubated with compound for 30 mins measured after 4 hrsMore data for this Ligand-Target Pair

PDB MMDB NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar

Purchase DrugBank MCE
KEGG MMDB PC cid PC sid PDB Patents Similars

Details Article
BindingDB Entry DOI: 10.7270/Q27D2W7KPubMed DrugBank
PDB

3D Structure (crystal)

G-protein coupled bile acid receptor 1(Homo sapiens (Human))
TBA

Curated by ChEMBL

BDBM21674((4R)-4-[(1S,2S,5R,7S,9R,10R,11S,14R,15R)-5,9-dihyd...)copy SMILEScopy InChI

EC50: 6.70E+3nMAssay Description:Agonist activity at TGR5 expressed in NCI-H716 cells assessed as cAMP level after 60 mins by FRET analysisMore data for this Ligand-Target Pair

PDB Reactome pathway KEGG
UniProtKB/SwissProt
antibodypedia GoogleScholar

Purchase DrugBank MCE
KEGG MMDB PC cid PC sid PDB Patents Similars

Details Article
BindingDB Entry DOI: 10.7270/Q27D2W7KPubMed

Targets 4 ▿
- Bile acid receptor 33
- G-protein coupled bile acid receptor 1 9
- Vitamin D3 receptor 4
- Bile salt export pump 1
Publications 36 ▿
- Eur J Med Chem 109: 238-46 (2016) 4
- J Med Chem 48: 5383-403 (2005) 2
- J Med Chem 62: 6824-6830 (2019) 2
- J Med Chem 51: 1831-41 (2008) 2
- Bioorg Med Chem 19: 2650-8 (2011) 2
- J Med Chem 50: 4265-8 (2007) 2
- ACS Med Chem Lett 3: 273-277 (2012) 2
- J Med Chem 57: 8035-55 (2014) 1
- J Med Chem 49: 4208-15 (2006) 1
- J Med Chem 47: 4559-69 (2004) 1
- ACS Med Chem Lett 4: 1158-62 (2013) 1
- Bioorg Med Chem Lett 18: 5497-502 (2008) 1
- J Med Chem 63: 5031-5073 (2020) 1
- US Patent US10149835 (2018) 1
- US Patent US10208081 (2019) 1
- J Med Chem 45: 3569-72 (2002) 1
- Bioorg Med Chem Lett 13: 1865-8 (2003) 1
- Bioorg Med Chem 24: 3986-3993 (2016) 1
- J Med Chem 60: 5235-5266 (2017) 1
- Eur J Med Chem 144: 349-358 (2018) 1
- Proc Natl Acad Sci U S A 105: 5337-42 (2008) 1
- J Med Chem 43: 2971-4 (2000) 1
- Hepatology 60: 1015-22 (2014) 1
- Bioorg Med Chem Lett 16: 3213-8 (2006) 1
- Bioorg Med Chem 23: 1613-28 (2015) 1
- Bioorg Med Chem 19: 6779-91 (2011) 1
- J Med Chem 52: 7958-61 (2009) 1
- Bioorg Med Chem 19: 7168-80 (2011) 1
- ACS Med Chem Lett 10: 407-412 (2019) 1
- Bioorg Med Chem 24: 3232-45 (2016) 1
- Bioorg Med Chem Lett 22: 3962-6 (2012) 1
- US Patent US10144729 (2018) 1
- ACS Med Chem Lett 8: 1246-1251 (2017) 1
- Bioorg Med Chem 15: 2587-600 (2007) 1
- US Patent US10138228 (2018) 1
- Bioorg Med Chem 23: 3490-8 (2015) 1
Institutions 27 ▿
- [Universit£ di Perugia] 5
- [University of Wisconsin] 4
- [TBA, Universit£ degli Studi di Perugia] 3
- [TBA, Universit£ degli Studi di Perugia] 3
- [INSERM, Goethe University Frankfurt, University of Tokyo, University of Minnesota, University of Innsbruck, University di Perugia, ENANTA PHARMACEUTICALS, INC.] 2
- [INSERM, Goethe University Frankfurt, University of Tokyo, University of Minnesota, University of Innsbruck, University di Perugia, ENANTA PHARMACEUTICALS, INC.] 2
- [INSERM, Goethe University Frankfurt, University of Tokyo, University of Minnesota, University of Innsbruck, University di Perugia, ENANTA PHARMACEUTICALS, INC.] 2
- [INSERM, Goethe University Frankfurt, University of Tokyo, University of Minnesota, University of Innsbruck, University di Perugia, ENANTA PHARMACEUTICALS, INC.] 2
- [INSERM, Goethe University Frankfurt, University of Tokyo, University of Minnesota, University of Innsbruck, University di Perugia, ENANTA PHARMACEUTICALS, INC.] 2
- [INSERM, Goethe University Frankfurt, University of Tokyo, University of Minnesota, University of Innsbruck, University di Perugia, ENANTA PHARMACEUTICALS, INC.] 2
- [INSERM, Goethe University Frankfurt, University of Tokyo, University of Minnesota, University of Innsbruck, University di Perugia, ENANTA PHARMACEUTICALS, INC.] 2
- [Graduate School of the Chinese Academy of Sciences, Merck Research Laboratories, WuXi AppTec (Shanghai) Co. Ltd, Pfizer Inc., Terns Pharmaceuticals, University of Naples "Federico II", Goethe-University Frankfurt, Beckman Research Institute, The Beckman Research Institute, The University of Tokyo, Elmore Patent Law Group, P.C., Enanta Pharmaceuticals, Inc., University of Perugia, Universita di Perugia, Max Planck Institute of Molecular Physiology, Glaxo Wellcome Research& Development] 1
- [Graduate School of the Chinese Academy of Sciences, Merck Research Laboratories, WuXi AppTec (Shanghai) Co. Ltd, Pfizer Inc., Terns Pharmaceuticals, University of Naples "Federico II", Goethe-University Frankfurt, Beckman Research Institute, The Beckman Research Institute, The University of Tokyo, Elmore Patent Law Group, P.C., Enanta Pharmaceuticals, Inc., University of Perugia, Universita di Perugia, Max Planck Institute of Molecular Physiology, Glaxo Wellcome Research& Development] 1
- [Graduate School of the Chinese Academy of Sciences, Merck Research Laboratories, WuXi AppTec (Shanghai) Co. Ltd, Pfizer Inc., Terns Pharmaceuticals, University of Naples "Federico II", Goethe-University Frankfurt, Beckman Research Institute, The Beckman Research Institute, The University of Tokyo, Elmore Patent Law Group, P.C., Enanta Pharmaceuticals, Inc., University of Perugia, Universita di Perugia, Max Planck Institute of Molecular Physiology, Glaxo Wellcome Research& Development] 1
- [Graduate School of the Chinese Academy of Sciences, Merck Research Laboratories, WuXi AppTec (Shanghai) Co. Ltd, Pfizer Inc., Terns Pharmaceuticals, University of Naples "Federico II", Goethe-University Frankfurt, Beckman Research Institute, The Beckman Research Institute, The University of Tokyo, Elmore Patent Law Group, P.C., Enanta Pharmaceuticals, Inc., University of Perugia, Universita di Perugia, Max Planck Institute of Molecular Physiology, Glaxo Wellcome Research& Development] 1
- [Graduate School of the Chinese Academy of Sciences, Merck Research Laboratories, WuXi AppTec (Shanghai) Co. Ltd, Pfizer Inc., Terns Pharmaceuticals, University of Naples "Federico II", Goethe-University Frankfurt, Beckman Research Institute, The Beckman Research Institute, The University of Tokyo, Elmore Patent Law Group, P.C., Enanta Pharmaceuticals, Inc., University of Perugia, Universita di Perugia, Max Planck Institute of Molecular Physiology, Glaxo Wellcome Research& Development] 1
- [Graduate School of the Chinese Academy of Sciences, Merck Research Laboratories, WuXi AppTec (Shanghai) Co. Ltd, Pfizer Inc., Terns Pharmaceuticals, University of Naples "Federico II", Goethe-University Frankfurt, Beckman Research Institute, The Beckman Research Institute, The University of Tokyo, Elmore Patent Law Group, P.C., Enanta Pharmaceuticals, Inc., University of Perugia, Universita di Perugia, Max Planck Institute of Molecular Physiology, Glaxo Wellcome Research& Development] 1
- [Graduate School of the Chinese Academy of Sciences, Merck Research Laboratories, WuXi AppTec (Shanghai) Co. Ltd, Pfizer Inc., Terns Pharmaceuticals, University of Naples "Federico II", Goethe-University Frankfurt, Beckman Research Institute, The Beckman Research Institute, The University of Tokyo, Elmore Patent Law Group, P.C., Enanta Pharmaceuticals, Inc., University of Perugia, Universita di Perugia, Max Planck Institute of Molecular Physiology, Glaxo Wellcome Research& Development] 1
- [Graduate School of the Chinese Academy of Sciences, Merck Research Laboratories, WuXi AppTec (Shanghai) Co. Ltd, Pfizer Inc., Terns Pharmaceuticals, University of Naples "Federico II", Goethe-University Frankfurt, Beckman Research Institute, The Beckman Research Institute, The University of Tokyo, Elmore Patent Law Group, P.C., Enanta Pharmaceuticals, Inc., University of Perugia, Universita di Perugia, Max Planck Institute of Molecular Physiology, Glaxo Wellcome Research& Development] 1
- [Graduate School of the Chinese Academy of Sciences, Merck Research Laboratories, WuXi AppTec (Shanghai) Co. Ltd, Pfizer Inc., Terns Pharmaceuticals, University of Naples "Federico II", Goethe-University Frankfurt, Beckman Research Institute, The Beckman Research Institute, The University of Tokyo, Elmore Patent Law Group, P.C., Enanta Pharmaceuticals, Inc., University of Perugia, Universita di Perugia, Max Planck Institute of Molecular Physiology, Glaxo Wellcome Research& Development] 1
- [Graduate School of the Chinese Academy of Sciences, Merck Research Laboratories, WuXi AppTec (Shanghai) Co. Ltd, Pfizer Inc., Terns Pharmaceuticals, University of Naples "Federico II", Goethe-University Frankfurt, Beckman Research Institute, The Beckman Research Institute, The University of Tokyo, Elmore Patent Law Group, P.C., Enanta Pharmaceuticals, Inc., University of Perugia, Universita di Perugia, Max Planck Institute of Molecular Physiology, Glaxo Wellcome Research& Development] 1
- [Graduate School of the Chinese Academy of Sciences, Merck Research Laboratories, WuXi AppTec (Shanghai) Co. Ltd, Pfizer Inc., Terns Pharmaceuticals, University of Naples "Federico II", Goethe-University Frankfurt, Beckman Research Institute, The Beckman Research Institute, The University of Tokyo, Elmore Patent Law Group, P.C., Enanta Pharmaceuticals, Inc., University of Perugia, Universita di Perugia, Max Planck Institute of Molecular Physiology, Glaxo Wellcome Research& Development] 1
- [Graduate School of the Chinese Academy of Sciences, Merck Research Laboratories, WuXi AppTec (Shanghai) Co. Ltd, Pfizer Inc., Terns Pharmaceuticals, University of Naples "Federico II", Goethe-University Frankfurt, Beckman Research Institute, The Beckman Research Institute, The University of Tokyo, Elmore Patent Law Group, P.C., Enanta Pharmaceuticals, Inc., University of Perugia, Universita di Perugia, Max Planck Institute of Molecular Physiology, Glaxo Wellcome Research& Development] 1
- [Graduate School of the Chinese Academy of Sciences, Merck Research Laboratories, WuXi AppTec (Shanghai) Co. Ltd, Pfizer Inc., Terns Pharmaceuticals, University of Naples "Federico II", Goethe-University Frankfurt, Beckman Research Institute, The Beckman Research Institute, The University of Tokyo, Elmore Patent Law Group, P.C., Enanta Pharmaceuticals, Inc., University of Perugia, Universita di Perugia, Max Planck Institute of Molecular Physiology, Glaxo Wellcome Research& Development] 1
- [Graduate School of the Chinese Academy of Sciences, Merck Research Laboratories, WuXi AppTec (Shanghai) Co. Ltd, Pfizer Inc., Terns Pharmaceuticals, University of Naples "Federico II", Goethe-University Frankfurt, Beckman Research Institute, The Beckman Research Institute, The University of Tokyo, Elmore Patent Law Group, P.C., Enanta Pharmaceuticals, Inc., University of Perugia, Universita di Perugia, Max Planck Institute of Molecular Physiology, Glaxo Wellcome Research& Development] 1
- [Graduate School of the Chinese Academy of Sciences, Merck Research Laboratories, WuXi AppTec (Shanghai) Co. Ltd, Pfizer Inc., Terns Pharmaceuticals, University of Naples "Federico II", Goethe-University Frankfurt, Beckman Research Institute, The Beckman Research Institute, The University of Tokyo, Elmore Patent Law Group, P.C., Enanta Pharmaceuticals, Inc., University of Perugia, Universita di Perugia, Max Planck Institute of Molecular Physiology, Glaxo Wellcome Research& Development] 1
- [Graduate School of the Chinese Academy of Sciences, Merck Research Laboratories, WuXi AppTec (Shanghai) Co. Ltd, Pfizer Inc., Terns Pharmaceuticals, University of Naples "Federico II", Goethe-University Frankfurt, Beckman Research Institute, The Beckman Research Institute, The University of Tokyo, Elmore Patent Law Group, P.C., Enanta Pharmaceuticals, Inc., University of Perugia, Universita di Perugia, Max Planck Institute of Molecular Physiology, Glaxo Wellcome Research& Development] 1
Affinity: 1.0E+3 to 1.5E+5 nM▿
- IC50 3
- EC50 44
- Affinity ≤ nM
Xtal structures: 1
Docked structures: 0
Catalog Cmpds: 1