Reaction Details Report a problem with these data
Target
Bile acid receptor
Ligand
BDBM50258558
Substrate
n/a
Meas. Tech.
ChEMBL_500797 (CHEMBL974378)
EC50
190±n/a nM
Citation
 Bass, JY; Caldwell, RD; Caravella, JA; Chen, L; Creech, KL; Deaton, DN; Madauss, KP; Marr, HB; McFadyen, RB; Miller, AB; Parks, DJ; Todd, D; Williams, SP; Wisely, GB Substituted isoxazole analogs of farnesoid X receptor (FXR) agonist GW4064. Bioorg Med Chem Lett 19:2969-73 (2009) [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:
Human
Description:
Q96RI1
Residue:
486
Sequence:
MVMQFQGLENPIQISPHCSCTPSGFFMEMMSMKPAKGVLTEQVAGPLGQNLEVEPYSQYSNVQFPQVQPQISSSSYYSNLGFYPQQPEEWYSPGIYELRRMPAETLYQGETEVAEMPVTKKPRMGASAGRIKGDELCVVCGDRASGYHYNALTCEGCKGFFRRSITKNAVYKCKNGGNCVMDMYMRRKCQECRLRKCKEMGMLAECMYTGLLTEIQCKSKRLRKNVKQHADQTVNEDSEGRDLRQVTSTTKSCREKTELTPDQQTLLHFIMDSYNKQRMPQEITNKILKEEFSAEENFLILTEMATNHVQVLVEFTKKLPGFQTLDHEDQIALLKGSAVEAMFLRSAEIFNKKLPSGHSDLLEERIRNSGISDEYITPMFSFYKSIGELKMTQEEYALLTAIVILSPDRQYIKDREAVEKLQEPLLDVLQKLCKIHQPENPQHFACLLGRLTELRTFNHHHAEMLMSWRVNDHKFTPLLCEIWDVQ
  
Inhibitor
Name:
BDBM50258558
Synonyms:
(S)-3-(4-((5-sec-butyl-3-(2,6-dichlorophenyl)isoxazol-4-yl)methoxy)-2-chlorostyryl)benzoic acid | CHEMBL513828
Type:
Small organic molecule
Emp. Form.:
C29H24Cl3NO4
Mol. Mass.:
556.864
SMILES:
CC[C@H](C)c1onc(c1COc1ccc(\C=C\c2cccc(c2)C(O)=O)c(Cl)c1)-c1c(Cl)cccc1Cl |r,wU:2.2,(10.7,-43.27,;9.24,-43.76,;8.93,-45.27,;7.47,-45.76,;10.08,-46.29,;11.59,-45.96,;12.36,-47.29,;11.34,-48.44,;9.94,-47.82,;8.61,-48.59,;7.27,-47.83,;5.94,-48.61,;4.6,-47.84,;3.27,-48.62,;3.28,-50.15,;1.95,-50.93,;.62,-50.16,;-.71,-50.94,;-.71,-52.49,;-2.05,-53.26,;-3.38,-52.49,;-3.38,-50.94,;-2.05,-50.17,;-4.72,-50.18,;-4.72,-48.64,;-6.05,-50.95,;4.62,-50.92,;4.62,-52.46,;5.95,-50.15,;11.66,-49.94,;10.52,-50.97,;9.05,-50.5,;10.84,-52.48,;12.31,-52.95,;13.45,-51.91,;13.12,-50.41,;14.26,-49.37,)|
Structure:
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