Reaction Details Report a problem with these data
Target
Bile acid receptor
Ligand
BDBM513460
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:
BDBM513460
Synonyms:
US11091482, Compound I-15
Type:
Small organic molecule
Emp. Form.:
C29H23ClF3N3O6S
Mol. Mass.:
634.023
SMILES:
OC(=O)c1cc(F)c2nc(sc2c1)N1[C@H]2CC[C@@H]1C[C@@H](C2)OC(=O)c1c(onc1-c1c(Cl)cccc1OC(F)F)C1CC1 |r,wU:17.19,14.15,wD:19.24,THB:9:13:19.18.20:15.16,(12.88,-3.31,;11.79,-2.22,;12.56,-.89,;10.25,-2.22,;9.48,-3.56,;7.94,-3.56,;7.17,-4.89,;7.17,-2.22,;5.66,-1.9,;5.5,-.37,;6.91,.26,;7.94,-.89,;9.48,-.89,;4.17,.4,;4.17,1.94,;2.85,1.71,;2.06,.96,;2.83,-.37,;1.5,.4,;1.5,1.94,;2.83,2.71,;.17,2.71,;-1.17,1.94,;-1.17,.4,;-2.69,2.64,;-3.3,4.06,;-4.83,4.05,;-5.17,2.41,;-3.85,1.62,;-3.85,.09,;-2.76,-1,;-1.22,-1,;-3.16,-2.49,;-4.64,-2.89,;-5.73,-1.8,;-5.37,-.27,;-6.56,.91,;-8.18,.48,;-9.36,1.66,;-8.61,-1.14,;-2.51,5.38,;-1.17,6.13,;-2.49,6.92,)|
Structure:
Search PDB for entries with ligand similarity: