Reaction Details Report a problem with these data
Target
Bile acid receptor
Ligand
BDBM513475
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:
BDBM513475
Synonyms:
US11091482, Compound I-30
Type:
Small organic molecule
Emp. Form.:
C29H25Cl2F2N3O4
Mol. Mass.:
588.429
SMILES:
CN1c2cc(ccc2C(=O)C1(F)F)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:4:13:19.18.20:16.15,(5.71,-18.63,;6.48,-17.3,;6.16,-15.79,;4.82,-15.02,;4.82,-13.48,;6.16,-12.71,;7.49,-13.48,;7.49,-15.02,;8.64,-16.05,;10.12,-15.66,;8.01,-17.46,;7.61,-18.95,;9.1,-18.55,;3.49,-12.71,;3.49,-11.17,;2.18,-11.5,;1.39,-12.15,;2.16,-13.48,;.82,-12.71,;.82,-11.17,;2.16,-10.4,;-.51,-10.4,;-1.84,-11.17,;-1.07,-12.51,;-3.18,-10.4,;-3.65,-8.94,;-5.19,-8.94,;-5.67,-10.4,;-4.42,-11.31,;-4.42,-12.85,;-5.96,-12.85,;-7.05,-11.76,;-6.73,-14.18,;-5.96,-15.52,;-4.42,-15.52,;-3.65,-14.18,;-2.17,-13.78,;-2.88,-7.61,;-2.88,-6.07,;-1.55,-6.84,)|
Structure:
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