Reaction Details Report a problem with these data
Target
Bile acid receptor
Ligand
BDBM513476
Substrate
n/a
Meas. Tech.
Ligand Binding Assay
EC50
251±n/a nM
Citation
 Chao, J; Jain, R; Hu, L; Lewis, JG; Baribault, H; Caldwell, J Isoxazolyl-carbonyloxy azabicyclo[3.2.1]octanyl compounds as FXR activators US Patent  US11091482 Publication Date 8/17/2021 
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:
BDBM513476
Synonyms:
US11091482, Compound I-31
Type:
Small organic molecule
Emp. Form.:
C29H25Cl2FN4O5
Mol. Mass.:
599.437
SMILES:
Cn1c(nc2c(F)cc(cc12)C(O)=O)N1[C@H]2CC[C@@H]1C[C@@H](C2)OC(=O)c1c(onc1-c1c(Cl)cccc1Cl)C1CC1 |r,wU:18.20,15.16,wD:20.25,THB:2:14:20.19.21:17.16,(3.12,-7.14,;2.72,-8.62,;1.31,-9.25,;1.47,-10.78,;2.98,-11.1,;3.75,-12.44,;2.98,-13.77,;5.29,-12.44,;6.06,-11.1,;5.29,-9.77,;3.75,-9.77,;7.6,-11.1,;8.37,-9.77,;8.37,-12.44,;-.02,-8.48,;-.02,-6.94,;-1.33,-7.27,;-2.12,-7.92,;-1.35,-9.25,;-2.69,-8.48,;-2.69,-6.94,;-1.35,-6.17,;-4.02,-6.17,;-5.36,-6.94,;-5.36,-8.5,;-6.69,-6.17,;-7.17,-4.71,;-8.71,-4.71,;-9.18,-6.17,;-7.94,-7.08,;-7.94,-8.61,;-9.48,-8.61,;-10.22,-7.28,;-10.25,-9.95,;-9.48,-11.28,;-7.94,-11.28,;-7.17,-9.95,;-5.63,-9.95,;-6.4,-3.37,;-6.4,-1.83,;-5.06,-2.6,)|
Structure:
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