Reaction Details Report a problem with these data
Target
Bile acid receptor
Ligand
BDBM50336646
Substrate
n/a
Meas. Tech.
ChEMBL_726093 (CHEMBL1678689)
EC50
77±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:
BDBM50336646
Synonyms:
7-[4-({[3-(2,6-Dichlorophenyl)-5-(1-methylethyl)-4-isoxazolyl]methyl}oxy)phenyl]-3-isoquinolinecarboxylic acid | CHEMBL1672451
Type:
Small organic molecule
Emp. Form.:
C29H22Cl2N2O4
Mol. Mass.:
533.402
SMILES:
CC(C)c1onc(c1COc1ccc(cc1)-c1ccc2cc(ncc2c1)C(O)=O)-c1c(Cl)cccc1Cl |(42.49,-2.63,;42.18,-4.14,;40.71,-4.62,;43.33,-5.16,;44.83,-4.84,;45.61,-6.17,;44.58,-7.32,;43.18,-6.69,;41.85,-7.47,;40.51,-6.7,;39.18,-7.48,;39.18,-9.03,;37.85,-9.8,;36.51,-9.03,;36.51,-7.48,;37.84,-6.71,;35.18,-9.8,;35.18,-11.33,;33.85,-12.1,;32.51,-11.33,;31.19,-12.1,;29.85,-11.34,;29.85,-9.79,;31.18,-9.02,;32.51,-9.79,;33.85,-9.02,;28.52,-12.11,;27.19,-11.35,;28.53,-13.65,;44.9,-8.82,;46.36,-9.29,;47.5,-8.25,;46.69,-10.79,;45.54,-11.83,;44.08,-11.35,;43.76,-9.85,;42.29,-9.37,)|
Structure:
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