Reaction Details Report a problem with these data
Target
Bile acid receptor
Ligand
BDBM50336652
Substrate
n/a
Meas. Tech.
ChEMBL_726093 (CHEMBL1678689)
EC50
110±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:
BDBM50336652
Synonyms:
CHEMBL1672457 | Ethyl 6-[4-({[3-(2,6-dichlorophenyl)-5-(1-methylethyl)-4-isoxazolyl]methyl}oxy)phenyl]-7-fluoro-2-quinolinecarboxylate
Type:
Small organic molecule
Emp. Form.:
C29H21Cl2FN2O4
Mol. Mass.:
551.392
SMILES:
CC(C)c1onc(c1COc1ccc(cc1)-c1cc2ccc(nc2cc1F)C(O)=O)-c1c(Cl)cccc1Cl |(43.05,-20.99,;42.74,-22.49,;41.27,-22.98,;43.89,-23.52,;45.39,-23.19,;46.17,-24.52,;45.14,-25.67,;43.74,-25.05,;42.41,-25.82,;41.07,-25.06,;39.74,-25.83,;39.74,-27.38,;38.41,-28.15,;37.07,-27.38,;37.07,-25.84,;38.4,-25.07,;35.74,-28.15,;34.41,-27.38,;33.07,-28.15,;31.74,-27.38,;30.41,-28.15,;30.41,-29.69,;31.75,-30.46,;33.07,-29.69,;34.41,-30.46,;35.74,-29.69,;37.08,-30.45,;29.08,-30.47,;27.75,-29.7,;29.09,-32.01,;45.46,-27.17,;46.92,-27.64,;48.06,-26.61,;47.25,-29.14,;46.1,-30.18,;44.64,-29.71,;44.32,-28.2,;42.85,-27.73,)|
Structure:
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