Reaction Details Report a problem with these data
Target
Bile acid receptor
Ligand
BDBM513448
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:
BDBM513448
Synonyms:
US11091482, Compound I-3
Type:
Small organic molecule
Emp. Form.:
C28H23Cl2FN4O4S
Mol. Mass.:
601.476
SMILES:
NC(=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:17.19,14.15,wD:19.24,THB:9:13:19.18.20:16.15,(9.56,-13.67,;8.79,-12.33,;9.56,-11,;7.25,-12.33,;6.48,-13.67,;4.94,-13.67,;4.17,-15,;4.17,-12.33,;2.67,-12.01,;2.51,-10.48,;3.91,-9.85,;4.94,-11,;6.48,-11,;1.17,-9.71,;1.17,-8.17,;.16,-8.25,;-.89,-9.38,;-.16,-10.48,;-1.5,-9.71,;-1.5,-8.17,;-.16,-7.4,;-2.83,-7.4,;-4.16,-8.17,;-4.16,-9.71,;-5.5,-7.4,;-5.97,-5.94,;-7.51,-5.94,;-7.99,-7.4,;-6.74,-8.31,;-6.74,-9.85,;-8.23,-10.24,;-9.32,-9.16,;-8.63,-11.73,;-7.54,-12.82,;-6.05,-12.42,;-5.65,-10.93,;-4.17,-10.54,;-5.07,-4.69,;-3.66,-4.06,;-4.91,-3.16,)|
Structure:
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