Reaction Details Report a problem with these data
Target
Bile acid receptor
Ligand
BDBM50336647
Substrate
n/a
Meas. Tech.
ChEMBL_726091 (CHEMBL1678687)
EC50
380±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:
BDBM50336647
Synonyms:
6-[4-({[3-(2,6-Dichlorophenyl)-5-(1-methylethyl)-4-isoxazolyl]methyl}oxy)phenyl]-1-isoquinolinecarboxylic acid | CHEMBL1672452
Type:
Small organic molecule
Emp. Form.:
C29H22Cl2N2O4
Mol. Mass.:
533.402
SMILES:
CC(C)c1onc(c1COc1ccc(cc1)-c1ccc2c(nccc2c1)C(O)=O)-c1c(Cl)cccc1Cl |(1.48,-11.95,;1.16,-13.46,;-.3,-13.94,;2.31,-14.48,;3.82,-14.16,;4.59,-15.49,;3.57,-16.64,;2.16,-16.01,;.83,-16.78,;-.5,-16.02,;-1.83,-16.79,;-1.83,-18.34,;-3.17,-19.12,;-4.5,-18.35,;-4.5,-16.8,;-3.17,-16.03,;-5.84,-19.11,;-5.83,-20.65,;-7.16,-21.42,;-8.5,-20.65,;-9.83,-21.42,;-11.16,-20.66,;-11.16,-19.11,;-9.83,-18.34,;-8.5,-19.11,;-7.17,-18.34,;-9.82,-22.96,;-11.15,-23.73,;-8.49,-23.73,;3.89,-18.14,;5.35,-18.61,;6.49,-17.57,;5.68,-20.11,;4.53,-21.15,;3.07,-20.67,;2.74,-19.17,;1.28,-18.69,)|
Structure:
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