Reaction Details Report a problem with these data
Target
Bile acid receptor
Ligand
BDBM461254
Substrate
n/a
Meas. Tech.
RET Activity Assay
EC50
8.10±n/a nM
Citation
 Blomgren, PA; Currie, KS; Gege, C; Kropf, JE; Xu, J FXR (NR1H4) modulating compounds US Patent  US10774054 Publication Date 9/15/2020 
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:
BDBM461254
Synonyms:
(6-(3-(2-chloro-4-((5- cyclopropyl-3-(2,6-dichloro-4- fluorophenyl)isoxazol-4- yl)methoxy)phenyl)-3- hydroxyazetidin-1-yl)-5- fluoronicotinoyl)glycine | US10774054, Example 8 | US10981881, Example 8
Type:
Small organic molecule
Emp. Form.:
C30H23Cl3F2N4O6
Mol. Mass.:
679.883
SMILES:
OC(=O)CNC(=O)c1cnc(N2CC(O)(C2)c2ccc(OCc3c(onc3-c3c(Cl)cc(F)cc3Cl)C3CC3)cc2Cl)c(F)c1 |(-10.54,-6.07,;-9.08,-5.59,;-7.93,-6.62,;-8.76,-4.08,;-9.9,-3.05,;-9.58,-1.55,;-10.73,-.52,;-8.12,-1.07,;-6.97,-2.1,;-5.51,-1.63,;-5.19,-.12,;-3.72,.36,;-3.03,1.73,;-1.65,1.03,;-1.52,2.52,;-2.35,-.34,;-.19,1.51,;.13,3.01,;1.6,3.49,;2.74,2.46,;4.21,2.93,;5.35,1.9,;6.81,2.38,;7.29,3.84,;8.83,3.84,;9.31,2.38,;8.06,1.47,;8.06,-.07,;9.39,-.84,;10.73,-.07,;9.39,-2.38,;8.06,-3.15,;8.06,-4.69,;6.73,-2.38,;6.73,-.84,;5.39,-.07,;6.38,5.09,;6.22,6.62,;4.98,5.72,;2.42,.95,;.96,.48,;.64,-1.03,;-6.33,.91,;-6.01,2.42,;-7.8,.44,)|
Structure:
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