Reaction Details Report a problem with these data
Target
Bile acid receptor
Ligand
BDBM50606965
Substrate
n/a
Meas. Tech.
ChEMBL_2261785 (CHEMBL5216796)
EC50
1120±n/a nM
Citation
 Zhu, Y; Zhang, J; Min, F; Yang, X; Li, L; Zhang, Y; Hou, X; Fang, H Design, synthesis and biological evaluations of novel farnesoid X receptor (FXR) agonists. Bioorg Med Chem Lett 76:0 (2022) [PubMed] 
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:
BDBM50606965
Synonyms:
CHEMBL5220601
Type:
Small organic molecule
Emp. Form.:
C28H24Cl2F3N7OS
Mol. Mass.:
634.503
SMILES:
CC(C)c1snc(c1COc1ccc(N(C)Cc2cccc(c2)-c2nn[nH]n2)c(n1)C(F)(F)F)-c1c(Cl)cccc1Cl |(-7.15,4.87,;-6.38,3.54,;-4.84,3.54,;-7.15,2.2,;-8.64,2.05,;-8.99,.52,;-7.66,-.25,;-6.53,.78,;-5.04,.39,;-3.95,1.47,;-2.47,1.08,;-2.07,-.42,;-.58,-.81,;.51,.28,;1.99,-.12,;2.39,-1.61,;3.08,.97,;4.57,.57,;4.97,-.92,;6.46,-1.31,;7.54,-.23,;7.14,1.26,;5.66,1.66,;8.23,2.35,;7.83,3.84,;9.16,4.67,;10.32,3.72,;9.76,2.28,;.11,1.77,;-1.38,2.16,;1.2,2.85,;.8,4.34,;2.68,2.46,;2.28,3.94,;-7.66,-1.79,;-6.33,-2.56,;-5,-1.79,;-6.33,-4.1,;-7.65,-4.87,;-8.99,-4.11,;-8.99,-2.56,;-10.32,-1.79,)|
Structure:
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