Reaction Details Report a problem with these data
Target
Bile acid receptor
Ligand
BDBM513455
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:
BDBM513455
Synonyms:
US11091482, Compound I-10
Type:
Small organic molecule
Emp. Form.:
C29H22Cl2F3N3O5S
Mol. Mass.:
652.468
SMILES:
OC(=O)c1cc(c2nc(sc2c1)N1[C@H]2CC[C@@H]1C[C@@H](C2)OC(=O)c1c(onc1-c1c(Cl)cccc1Cl)C1CC1)C(F)(F)F |r,wU:16.18,wD:13.14,18.23,THB:20:18:12:14.15,(-13.95,-.06,;-12.61,.71,;-12.61,2.25,;-11.28,-.06,;-11.28,-1.6,;-9.95,-2.37,;-8.61,-1.6,;-7.15,-2.07,;-6.24,-.83,;-7.15,.42,;-8.61,-.06,;-9.95,.71,;-4.7,-.83,;-3.27,-1.38,;-2.62,-2.9,;-2.63,-1.54,;-3.46,-.35,;-2.6,1.16,;-1.16,.59,;-2.34,.18,;.38,.57,;1.17,1.89,;.43,3.24,;2.71,1.87,;3.6,.61,;5.07,1.06,;5.1,2.6,;3.64,3.1,;3.19,4.57,;1.68,4.92,;.64,3.79,;1.23,6.39,;2.28,7.52,;3.78,7.17,;4.23,5.7,;5.73,5.36,;3.1,-.85,;3.4,-2.36,;1.94,-1.86,;-9.95,-3.91,;-11.28,-4.68,;-8.61,-4.68,;-9.95,-5.45,)|
Structure:
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