Reaction Details Report a problem with these data
Target
Bile acid receptor
Ligand
BDBM50336654
Substrate
n/a
Meas. Tech.
ChEMBL_726093 (CHEMBL1678689)
EC50
44±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:
BDBM50336654
Synonyms:
6-[4-({[3-(2,6-Dichlorophenyl)-5-(1-methylethyl)-4-isoxazolyl]methyl}oxy)-3-methylphenyl]-2-quinolinecarboxylic acid | CHEMBL1672459
Type:
Small organic molecule
Emp. Form.:
C30H24Cl2N2O4
Mol. Mass.:
547.429
SMILES:
CC(C)c1onc(c1COc1ccc(cc1C)-c1ccc2nc(ccc2c1)C(O)=O)-c1c(Cl)cccc1Cl |(19.02,-32.09,;18.7,-33.59,;17.24,-34.08,;19.85,-34.62,;21.36,-34.29,;22.13,-35.62,;21.11,-36.77,;19.7,-36.14,;18.37,-36.92,;17.04,-36.15,;15.7,-36.93,;15.71,-38.48,;14.37,-39.25,;13.04,-38.48,;13.04,-36.94,;14.37,-36.17,;14.36,-34.63,;11.7,-39.25,;11.71,-40.78,;10.38,-41.56,;9.04,-40.79,;7.71,-41.55,;6.38,-40.79,;6.38,-39.25,;7.71,-38.48,;9.04,-39.24,;10.37,-38.48,;5.05,-41.57,;3.71,-40.8,;5.06,-43.11,;21.43,-38.27,;22.89,-38.74,;24.03,-37.71,;23.22,-40.24,;22.07,-41.28,;20.6,-40.81,;20.28,-39.3,;18.82,-38.83,)|
Structure:
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