Reaction Details Report a problem with these data
Target
Bile acid receptor
Ligand
BDBM513478
Substrate
n/a
Meas. Tech.
Ligand Binding Assay
EC50
<31623±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:
BDBM513478
Synonyms:
US11091482, Compound I-33
Type:
Small organic molecule
Emp. Form.:
C30H27Cl2FN4O5
Mol. Mass.:
613.464
SMILES:
Cn1c(nc2c(F)cc(cc12)C(O)=O)N1[C@H]2CC[C@@H]1C[C@@H](C2)OC(=O)Cc1c(onc1-c1c(Cl)cccc1Cl)C1CC1 |r,wU:15.16,18.20,wD:20.25,TLB:2:14:16.17:21.19.20,(3.56,-.72,;3.16,.76,;1.75,1.39,;1.91,2.92,;3.42,3.24,;4.19,4.58,;3.42,5.91,;5.73,4.58,;6.5,3.24,;5.73,1.91,;4.19,1.91,;8.04,3.24,;8.81,4.58,;8.81,1.91,;.42,.62,;-.92,1.39,;-1.69,.06,;-.89,-.9,;.42,-.92,;-.92,-1.69,;-2.25,-.92,;-2.25,.62,;-3.58,-1.69,;-4.92,-.92,;-4.92,.62,;-6.25,-1.69,;-7.58,-.92,;-8.06,.55,;-9.6,.55,;-10.08,-.92,;-8.83,-1.82,;-8.83,-3.36,;-10.37,-3.36,;-11.14,-2.03,;-11.14,-4.7,;-10.37,-6.03,;-8.83,-6.03,;-8.06,-4.7,;-6.43,-4.7,;-7.29,1.88,;-7.29,3.42,;-5.96,2.65,)|
Structure:
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