Reaction Details Report a problem with these data
Target
Bile acid receptor
Ligand
BDBM306714
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:
BDBM306714
Synonyms:
US10149835, Example 5
Type:
Small organic molecule
Emp. Form.:
C37H38Cl2FN3O5S
Mol. Mass.:
726.684
SMILES:
CC(C)(C)c1ccc(cc1)S(=O)(=O)NC(=O)c1ccc(N2C3CC[C@H]2CC(C3)OCc2c(onc2-c2c(Cl)cccc2Cl)C2CC2)c(F)c1 |r,wU:24.25,TLB:19:20:23.22:27.25.26,THB:28:26:23.22:20,(14.25,-3.83,;12.76,-4.23,;12.37,-5.71,;13.85,-5.32,;11.68,-3.14,;10.19,-3.54,;9.1,-2.45,;9.5,-.96,;10.99,-.56,;12.07,-1.65,;8.41,.13,;8.41,1.67,;9.74,.9,;6.92,-.27,;5.83,.82,;6.6,2.15,;4.29,.82,;3.52,2.15,;1.98,2.15,;1.21,.82,;-.33,.82,;-2.04,.76,;-2.04,-.78,;-3.04,-1.95,;-3.11,-.41,;-4.19,.69,;-5.81,1.55,;-3.17,1.8,;-7.15,.78,;-8.48,1.55,;-9.81,.78,;-9.81,-.76,;-11.28,-1.24,;-12.18,.01,;-11.28,1.25,;-11.68,2.74,;-13.16,3.14,;-14.25,2.05,;-13.56,4.62,;-12.47,5.71,;-10.99,5.32,;-10.59,3.83,;-9.1,3.43,;-8.72,-1.85,;-8.33,-3.34,;-7.24,-2.25,;1.98,-.51,;1.21,-1.85,;3.52,-.51,)|
Structure:
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