Reaction Details Report a problem with these data
Target
Bile acid receptor
Ligand
BDBM50250868
Substrate
n/a
Meas. Tech.
ChEMBL_1682385 (CHEMBL4032662)
EC50
0.800000±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:
BDBM50250868
Synonyms:
CHEMBL4083548
Type:
Small organic molecule
Emp. Form.:
C29H26F3N3O5S
Mol. Mass.:
585.594
SMILES:
OC(=O)c1cc(F)c2nc(sc2c1)N1C2CCC1CC(C2)OCc1c(onc1-c1ccccc1OC(F)F)C1CC1 |THB:9:13:15.16:18.19.20,21:19:13:15.16|
Structure:
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