Reaction Details Report a problem with these data
Target
Bile acid receptor
Ligand
BDBM50250861
Substrate
n/a
Meas. Tech.
ChEMBL_1682383 (CHEMBL4032660)
EC50
8.3±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:
BDBM50250861
Synonyms:
CHEMBL4075736
Type:
Small organic molecule
Emp. Form.:
C26H23Cl2N3O4S
Mol. Mass.:
544.45
SMILES:
OC(=O)c1ccc2nc(sc2c1)N1CCC(CC1)OCc1c(onc1-c1c(Cl)cccc1Cl)C1CC1 |(22.69,-5.59,;21.15,-5.58,;20.38,-4.25,;20.38,-6.92,;21.14,-8.25,;20.37,-9.58,;18.83,-9.57,;17.81,-10.71,;16.41,-10.08,;16.57,-8.55,;18.08,-8.23,;18.85,-6.91,;15.07,-10.84,;13.74,-10.07,;12.41,-10.84,;12.41,-12.38,;13.74,-13.15,;15.07,-12.38,;11.08,-13.16,;9.75,-12.39,;8.41,-13.16,;8.25,-14.7,;6.74,-15.02,;5.97,-13.69,;7,-12.54,;6.68,-11.03,;7.82,-10.01,;9.29,-10.48,;7.5,-8.5,;6.03,-8.03,;4.88,-9.07,;5.21,-10.57,;4.08,-11.61,;9.4,-15.73,;9.88,-17.18,;10.91,-16.04,)|
Structure:
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