Reaction Details Report a problem with these data
Target
Bile acid receptor
Ligand
BDBM50185710
Substrate
n/a
Meas. Tech.
ChEMBL_1588253 (CHEMBL3825918)
EC50
111±n/a nM
Citation
 Kinzel, O; Steeneck, C; Schlüter, T; Schulz, A; Gege, C; Hahn, U; Hambruch, E; Hornberger, M; Spalwisz, A; Frick, K; Perovic-Ottstadt, S; Deuschle, U; Burnet, M; Kremoser, C Novel substituted isoxazole FXR agonists with cyclopropyl, hydroxycyclobutyl and hydroxyazetidinyl linkers: Understanding and improving key determinants of pharmacological properties. Bioorg Med Chem Lett 26:3746-53 (2016) [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:
BDBM50185710
Synonyms:
CHEMBL3823312
Type:
Small organic molecule
Emp. Form.:
C28H21Cl3N6O2
Mol. Mass.:
579.864
SMILES:
Clc1cccc(Cl)c1-c1noc(C2CC2)c1COc1ccc(C2CC2c2ccc(nc2)-c2nnn[nH]2)c(Cl)c1 |(-9.39,-.09,;-8.54,-.98,;-8.97,-2.45,;-7.9,-3.57,;-6.41,-3.2,;-5.98,-1.72,;-4.78,-1.43,;-7.04,-.61,;-6.73,.9,;-7.76,2.04,;-6.99,3.37,;-5.48,3.05,;-4.33,4.08,;-2.93,4.46,;-4.05,5.51,;-5.34,1.53,;-4,.77,;-2.67,1.54,;-1.33,.77,;-1.33,-.77,;,-1.54,;1.33,-.77,;2.67,-1.54,;3.35,-2.83,;4.13,-1.5,;5.45,-.71,;5.99,.71,;7.51,.96,;8.48,-.23,;7.94,-1.67,;6.42,-1.92,;10,.02,;10.68,1.39,;12.2,1.16,;12.44,-.36,;11.07,-1.07,;1.33,.77,;2.4,1.39,;,1.54,)|
Structure:
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