Reaction Details Report a problem with these data
Target
Bile acid receptor
Ligand
BDBM50336656
Substrate
n/a
Meas. Tech.
ChEMBL_726093 (CHEMBL1678689)
EC50
24±n/a nM
Citation
 Bass, JY; Caravella, JA; Chen, L; Creech, KL; Deaton, DN; Madauss, KP; Marr, HB; McFadyen, RB; Miller, AB; Mills, WY; Navas, F; Parks, DJ; Smalley, TL; Spearing, PK; Todd, D; Williams, SP; Wisely, GB Conformationally constrained farnesoid X receptor (FXR) agonists: heteroaryl replacements of the naphthalene. Bioorg Med Chem Lett 21:1206-13 (2011) [PubMed]  Article 
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:
BDBM50336656
Synonyms:
6-[4-({[3-(2,6-Dichlorophenyl)-5-(1-methylethyl)-4-isoxazolyl]methyl}oxy)phenyl]-4-methyl-2-quinolinecarboxylic acid | CHEMBL1672461
Type:
Small organic molecule
Emp. Form.:
C30H24Cl2N2O4
Mol. Mass.:
547.429
SMILES:
CC(C)c1onc(c1COc1ccc(cc1)-c1ccc2nc(cc(C)c2c1)C(O)=O)-c1c(Cl)cccc1Cl |(5.96,-43.48,;5.64,-44.99,;4.18,-45.47,;6.79,-46.01,;8.3,-45.69,;9.07,-47.02,;8.05,-48.17,;6.64,-47.54,;5.31,-48.31,;3.98,-47.55,;2.65,-48.32,;2.65,-49.87,;1.31,-50.65,;-.02,-49.88,;-.02,-48.33,;1.31,-47.56,;-1.35,-50.64,;-1.35,-52.18,;-2.68,-52.95,;-4.02,-52.18,;-5.35,-52.95,;-6.68,-52.19,;-6.68,-50.64,;-5.35,-49.87,;-5.35,-48.33,;-4.02,-50.64,;-2.68,-49.87,;-8.01,-52.96,;-9.35,-52.2,;-8,-54.5,;8.37,-49.67,;9.83,-50.14,;10.97,-49.1,;10.16,-51.64,;9.01,-52.68,;7.55,-52.2,;7.22,-50.7,;5.76,-50.22,)|
Structure:
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