Reaction Details Report a problem with these data
Target
Bile acid receptor
Ligand
BDBM306712
Substrate
n/a
Meas. Tech.
Human FXR (NR1H4) Assay
EC50
<100±n/a nM
Citation
 Or, YS; Xing, X; Shen, R; Wang, B; Granger, B; Ma, J; He, J; Long, J; He, Y; Wang, G Isoxazole derivatives as FXR agonists and methods of use thereof US Patent  US10149835 Publication Date 12/11/2018 
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:
BDBM306712
Synonyms:
US10149835, Example 3
Type:
Small organic molecule
Emp. Form.:
C38H38Cl2N4O5S2
Mol. Mass.:
765.768
SMILES:
CC(C)(C)c1ccc(cc1)S(=O)(=O)NC(=O)c1ccc2nc(sc2c1)N1C2CC[C@H]1CC(C2)OCc1c(onc1-c1c(Cl)cccc1Cl)C1CC1 |r,wU:29.32,TLB:21:25:28.27:32.30.31,THB:33:31:28.27:25,(15.59,-1.14,;14.25,-1.91,;14.25,-3.45,;15.59,-2.68,;12.92,-1.14,;11.58,-1.91,;10.25,-1.14,;10.25,.4,;11.58,1.17,;12.92,.4,;8.92,1.17,;8.15,2.51,;9.69,2.51,;7.58,.4,;6.25,1.17,;6.25,2.71,;4.92,.4,;4.92,-1.14,;3.58,-1.91,;2.25,-1.14,;.78,-1.61,;-.12,-.37,;.78,.88,;2.25,.4,;3.58,1.17,;-1.66,-.37,;-3.38,-.43,;-3.37,-1.97,;-4.38,-3.13,;-4.44,-1.6,;-5.53,-.5,;-7.15,.36,;-4.51,.62,;-8.48,-.41,;-9.81,.36,;-11.15,-.41,;-11.15,-1.95,;-12.61,-2.43,;-13.52,-1.18,;-12.61,.06,;-13.01,1.55,;-14.5,1.95,;-15.59,.86,;-14.9,3.44,;-13.81,4.53,;-12.32,4.13,;-11.92,2.64,;-10.43,2.24,;-10.06,-3.04,;-9.66,-4.53,;-8.57,-3.44,)|
Structure:
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