Reaction Details Report a problem with these data
Target
Bile acid receptor
Ligand
BDBM461252
Substrate
n/a
Meas. Tech.
RET Activity Assay
EC50
49.0±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:
BDBM461252
Synonyms:
5-((1S,3S)-3-(2-chloro-4-((5- cyclopropyl-3-(2,6-dichloro-4- fluorophenyl)isoxazol-4- yl)methoxy)phenyl)-3- hydroxycyclobutyl)-6- methoxynicotinic acid | US10774054, Example 6 | US10981881, Example 6
Type:
Small organic molecule
Emp. Form.:
C29H24Cl3FN2O4
Mol. Mass.:
589.869
SMILES:
COc1ncccc1[C@H]1C[C@@](O)(C1)c1ccc(OCc2c(onc2-c2c(Cl)cc(F)cc2Cl)C2CC2)cc1Cl |r,wU:8.8,10.11,wD:10.14,(-2.58,-.15,;-3.96,.55,;-5.25,-.29,;-6.62,.41,;-7.91,-.42,;-7.83,-1.96,;-6.46,-2.66,;-5.17,-1.82,;-3.79,-2.52,;-2.33,-2.05,;-1.85,-3.51,;-1.38,-4.98,;-3.32,-3.99,;-.39,-3.04,;.76,-4.07,;2.22,-3.59,;2.54,-2.08,;4,-1.61,;4.33,-.1,;5.79,.37,;7.04,-.53,;8.28,.37,;7.81,1.84,;6.27,1.84,;5.36,3.09,;5.99,4.49,;7.52,4.65,;5.08,5.74,;3.55,5.58,;2.64,6.82,;2.92,4.17,;3.83,2.92,;3.2,1.52,;7.04,-2.07,;7.81,-3.4,;6.27,-3.4,;1.4,-1.05,;-.07,-1.53,;-1.21,-.5,)|
Structure:
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