Reaction Details Report a problem with these data
Target
Bile acid receptor
Ligand
BDBM513450
Substrate
n/a
Meas. Tech.
Ligand Binding Assay
EC50
126±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:
BDBM513450
Synonyms:
US11091482, Compound I-5
Type:
Small organic molecule
Emp. Form.:
C30H27Cl2FN4O7S2
Mol. Mass.:
709.592
SMILES:
OS(=O)(=O)CCNC(=O)c1cc(F)c2nc(sc2c1)N1[C@H]2CC[C@@H]1C[C@@H](C2)OC(=O)c1c(onc1-c1c(Cl)cccc1Cl)C1CC1 |r,wU:23.25,20.21,wD:25.30,THB:15:19:25.24.26:22.21,(11.63,-17.16,;10.86,-15.83,;10.46,-14.34,;12.35,-15.43,;9.32,-15.83,;8.55,-14.5,;7.01,-14.5,;6.24,-13.16,;7.01,-11.83,;4.7,-13.16,;3.93,-14.5,;2.39,-14.5,;1.62,-15.83,;1.62,-13.16,;.11,-12.84,;-.05,-11.31,;1.36,-10.69,;2.39,-11.83,;3.93,-11.83,;-1.38,-10.54,;-1.38,-9,;-2.4,-9.09,;-3.44,-10.21,;-2.71,-11.31,;-4.05,-10.54,;-4.05,-9,;-2.71,-8.23,;-5.38,-8.23,;-6.72,-9,;-6.72,-10.54,;-8.05,-8.23,;-8.53,-6.77,;-10.07,-6.77,;-10.54,-8.23,;-9.3,-9.14,;-9.3,-10.68,;-10.78,-11.08,;-11.87,-9.99,;-11.18,-12.56,;-10.09,-13.65,;-8.6,-13.25,;-8.21,-11.77,;-6.72,-11.37,;-7.62,-5.52,;-6.21,-4.89,;-7.46,-3.99,)|
Structure:
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