Reaction Details Report a problem with these data
Target
Bile acid receptor
Ligand
BDBM50250874
Substrate
n/a
Meas. Tech.
ChEMBL_1682383 (CHEMBL4032660)
EC50
3060±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:
BDBM50250874
Synonyms:
CHEMBL4089107
Type:
Small organic molecule
Emp. Form.:
C25H21Cl2N3O4S
Mol. Mass.:
530.423
SMILES:
OC(=O)c1ccc2nc(sc2c1)N1CC[C@H](C1)OCc1c(onc1-c1c(Cl)cccc1Cl)C1CC1 |r,wD:15.19,(23.74,-6.1,;22.2,-6.09,;21.44,-4.76,;21.43,-7.43,;22.2,-8.76,;21.42,-10.09,;19.89,-10.08,;18.86,-11.22,;17.46,-10.59,;17.62,-9.06,;19.13,-8.74,;19.9,-7.42,;16.13,-11.35,;15.35,-10.02,;13.85,-10.34,;13.69,-11.87,;15.1,-12.49,;12.36,-12.64,;11.02,-11.87,;9.69,-12.65,;9.53,-14.18,;8.02,-14.5,;7.25,-13.17,;8.28,-12.03,;7.95,-10.52,;6.49,-10.06,;5.35,-11.1,;6.16,-8.56,;7.3,-7.52,;8.77,-7.99,;9.1,-9.49,;10.56,-9.97,;10.67,-15.21,;11.15,-16.67,;12.18,-15.52,)|
Structure:
Search PDB for entries with ligand similarity: