Reaction Details Report a problem with these data
Target
Bile acid receptor
Ligand
BDBM513454
Substrate
n/a
Meas. Tech.
Ligand Binding Assay
EC50
12.6±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:
BDBM513454
Synonyms:
US11091482, Compound I-9
Type:
Small organic molecule
Emp. Form.:
C29H22Cl2F3N3O6S
Mol. Mass.:
668.468
SMILES:
OC(=O)c1cc(OC(F)(F)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,wD:18.19,23.28,THB:25:23:17:19.20,(-13.95,.14,;-12.61,.91,;-12.61,2.45,;-11.28,.14,;-11.28,-1.4,;-9.95,-2.17,;-9.95,-3.71,;-11.39,-4.24,;-12.84,-4.76,;-12.57,-3.25,;-11.66,-5.75,;-8.61,-1.4,;-7.15,-1.87,;-6.24,-.63,;-7.15,.62,;-8.61,.14,;-9.95,.91,;-4.7,-.63,;-3.27,-1.18,;-2.62,-2.7,;-2.63,-1.34,;-3.46,-.15,;-2.6,1.35,;-1.16,.79,;-2.34,.38,;.38,.77,;1.17,2.09,;.43,3.44,;2.71,2.07,;3.6,.81,;5.07,1.26,;5.1,2.8,;3.64,3.3,;3.19,4.77,;1.68,5.12,;.64,3.99,;1.23,6.59,;2.28,7.72,;3.78,7.37,;4.23,5.9,;5.73,5.56,;3.1,-.65,;3.4,-2.16,;1.94,-1.66,)|
Structure:
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