Reaction Details Report a problem with these data
Target
Bile acid receptor
Ligand
BDBM513449
Substrate
n/a
Meas. Tech.
Ligand Binding Assay
EC50
39.8±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:
BDBM513449
Synonyms:
US11091482, Compound I-4
Type:
Small organic molecule
Emp. Form.:
C30H25Cl2FN4O6S
Mol. Mass.:
659.512
SMILES:
OC(=O)CNC(=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:21.23,18.19,wD:23.28,THB:13:17:23.22.24:19.20,(11.49,-22.02,;10.01,-22.42,;9.24,-23.75,;9.24,-21.08,;7.7,-21.08,;6.93,-19.75,;7.7,-18.42,;5.39,-19.75,;4.62,-21.08,;3.08,-21.08,;2.31,-22.42,;2.31,-19.75,;.8,-19.43,;.64,-17.9,;2.04,-17.27,;3.08,-18.42,;4.62,-18.42,;-.7,-17.13,;-.7,-15.59,;-2.24,-15.59,;-2.8,-16.56,;-2.03,-17.9,;-3.36,-17.13,;-3.36,-15.59,;-2.03,-14.82,;-4.7,-14.82,;-6.03,-15.59,;-6.03,-17.13,;-7.36,-14.82,;-7.84,-13.35,;-9.38,-13.35,;-9.86,-14.82,;-8.61,-15.72,;-8.61,-17.26,;-7.84,-18.6,;-6.3,-18.6,;-8.61,-19.93,;-10.15,-19.93,;-10.92,-18.6,;-10.15,-17.26,;-10.92,-15.93,;-7.07,-12.02,;-5.74,-11.25,;-7.07,-10.48,)|
Structure:
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