Reaction Details Report a problem with these data
Target
Bile acid receptor
Ligand
BDBM50250873
Substrate
n/a
Meas. Tech.
ChEBML_1682383
EC50
88±n/a nM
Citation
 Tully, DC; Rucker, PV; Chianelli, D; Williams, J; Vidal, A; Alper, PB; Mutnick, D; Bursulaya, B; Schmeits, J; Wu, X; Bao, D; Zoll, J; Kim, Y; Groessl, T; McNamara, P; Seidel, HM; Molteni, V; Liu, B; Phimister, A; Joseph, SB; Laffitte, B Discovery of Tropifexor (LJN452), a Highly Potent Non-bile Acid FXR Agonist for the Treatment of Cholestatic Liver Diseases and Nonalcoholic Steatohepatitis (NASH). J Med Chem 60:9960-9973 (2017) [PubMed]  Article 
Target
Name:
Bile acid receptor
Synonyms:
BAR | Bile acid receptor FXR | FXR | Farnesol receptor HRR-1 | HRR1 | NR1H4 | NR1H4_HUMAN | Nuclear receptor subfamily 1 group H member 4 | RIP14 | RXR-interacting protein 14 | Retinoid X receptor-interacting protein 14 | farnesoid x receptor
Type:
Nuclear Receptor
Mol. Mass.:
55916.24
Organism:
Homo sapiens (Human)
Description:
Q96RI1
Residue:
486
Sequence:
MVMQFQGLENPIQISPHCSCTPSGFFMEMMSMKPAKGVLTEQVAGPLGQNLEVEPYSQYSNVQFPQVQPQISSSSYYSNLGFYPQQPEEWYSPGIYELRRMPAETLYQGETEVAEMPVTKKPRMGASAGRIKGDELCVVCGDRASGYHYNALTCEGCKGFFRRSITKNAVYKCKNGGNCVMDMYMRRKCQECRLRKCKEMGMLAECMYTGLLTEIQCKSKRLRKNVKQHADQTVNEDSEGRDLRQVTSTTKSCREKTELTPDQQTLLHFIMDSYNKQRMPQEITNKILKEEFSAEENFLILTEMATNHVQVLVEFTKKLPGFQTLDHEDQIALLKGSAVEAMFLRSAEIFNKKLPSGHSDLLEERIRNSGISDEYITPMFSFYKSIGELKMTQEEYALLTAIVILSPDRQYIKDREAVEKLQEPLLDVLQKLCKIHQPENPQHFACLLGRLTELRTFNHHHAEMLMSWRVNDHKFTPLLCEIWDVQ
  
Inhibitor
Name:
BDBM50250873
Synonyms:
CHEMBL4103649
Type:
Small organic molecule
Emp. Form.:
C26H23F2N3O4S
Mol. Mass.:
511.54
SMILES:
OC(=O)c1ccc2nc(sc2c1)N1CCC(CC1)OCc1c(onc1-c1c(F)cccc1F)C1CC1 |(22.87,-6.17,;21.33,-6.17,;20.56,-4.83,;20.55,-7.5,;21.32,-8.84,;20.54,-10.16,;19.01,-10.15,;17.99,-11.29,;16.59,-10.66,;16.75,-9.13,;18.25,-8.82,;19.02,-7.5,;15.25,-11.43,;13.92,-10.65,;12.59,-11.43,;12.59,-12.97,;13.92,-13.73,;15.25,-12.97,;11.26,-13.74,;9.93,-12.97,;8.59,-13.74,;8.43,-15.28,;6.92,-15.6,;6.15,-14.27,;7.18,-13.12,;6.85,-11.62,;8,-10.59,;9.46,-11.06,;7.67,-9.09,;6.21,-8.61,;5.06,-9.66,;5.39,-11.16,;4.26,-12.2,;9.57,-16.31,;10.05,-17.76,;11.08,-16.62,)|
Structure:
Search PDB for entries with ligand similarity: