Reaction Details Report a problem with these data
Target
Bile acid receptor
Ligand
BDBM513481
Substrate
n/a
Meas. Tech.
Ligand Binding Assay
EC50
50.1±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:
BDBM513481
Synonyms:
US11091482, Compound I-36
Type:
Small organic molecule
Emp. Form.:
C27H23Cl3N2O5
Mol. Mass.:
561.841
SMILES:
OC(=O)c1ccc(N2[C@H]3CC[C@@H]2C[C@@H](C3)OC(=O)c2c(onc2-c2c(Cl)cccc2Cl)C2CC2)c(Cl)c1 |r,wU:11.11,8.7,wD:13.16,THB:6:7:14.13.12:10.9,(8.81,-3.17,;7.48,-3.94,;7.48,-5.48,;6.14,-3.17,;4.81,-3.94,;3.47,-3.17,;3.47,-1.63,;2.14,-.86,;2.14,.68,;.6,.68,;.04,-.29,;.81,-1.63,;-.53,-.86,;-.53,.68,;.81,1.45,;-1.86,1.45,;-3.19,.68,;-3.19,-.86,;-4.53,1.45,;-4.69,2.98,;-6.2,3.3,;-6.97,1.97,;-5.94,.83,;-5.94,-.71,;-5.17,-2.05,;-3.63,-2.05,;-5.94,-3.38,;-7.48,-3.38,;-8.25,-2.05,;-7.48,-.71,;-8.81,.06,;-3.54,4.01,;-2.04,4.33,;-3.07,5.48,;4.81,-.86,;4.81,.68,;6.14,-1.63,)|
Structure:
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