Reaction Details Report a problem with these data
Target
Bile acid receptor
Ligand
BDBM30335
Substrate
n/a
Meas. Tech.
ChEMBL_500794 (CHEMBL974375)
EC50
52±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:
Homo sapiens (Human)
Description:
Q96RI1
Residue:
486
Sequence:
MVMQFQGLENPIQISPHCSCTPSGFFMEMMSMKPAKGVLTEQVAGPLGQNLEVEPYSQYSNVQFPQVQPQISSSSYYSNLGFYPQQPEEWYSPGIYELRRMPAETLYQGETEVAEMPVTKKPRMGASAGRIKGDELCVVCGDRASGYHYNALTCEGCKGFFRRSITKNAVYKCKNGGNCVMDMYMRRKCQECRLRKCKEMGMLAECMYTGLLTEIQCKSKRLRKNVKQHADQTVNEDSEGRDLRQVTSTTKSCREKTELTPDQQTLLHFIMDSYNKQRMPQEITNKILKEEFSAEENFLILTEMATNHVQVLVEFTKKLPGFQTLDHEDQIALLKGSAVEAMFLRSAEIFNKKLPSGHSDLLEERIRNSGISDEYITPMFSFYKSIGELKMTQEEYALLTAIVILSPDRQYIKDREAVEKLQEPLLDVLQKLCKIHQPENPQHFACLLGRLTELRTFNHHHAEMLMSWRVNDHKFTPLLCEIWDVQ
  
Inhibitor
Name:
BDBM30335
Synonyms:
3-aryl isoxazole analog, 6d | CHEMBL469135
Type:
Small organic molecule
Emp. Form.:
C27H21Cl3N2O4
Mol. Mass.:
543.826
SMILES:
CC(C)c1onc(c1COc1ccc(\C=C\c2cccc(c2)C(O)=O)c(Cl)c1)-c1c(Cl)cncc1Cl |(-7.17,-1.58,;-8.7,-1.74,;-9.32,-3.15,;-9.6,-.5,;-11.14,-.5,;-11.62,.97,;-10.37,1.87,;-9.13,.97,;-7.79,1.74,;-6.46,.97,;-5.13,1.74,;-3.79,.97,;-2.46,1.74,;-2.46,3.28,;-1.12,4.05,;.21,3.28,;1.54,4.05,;1.54,5.59,;2.88,6.36,;4.21,5.59,;4.21,4.05,;2.88,3.28,;5.54,3.28,;5.54,1.74,;6.88,4.05,;-3.79,4.05,;-3.79,5.59,;-5.13,3.28,;-10.37,3.41,;-11.71,4.18,;-13.04,3.41,;-11.71,5.72,;-10.37,6.49,;-9.04,5.72,;-9.04,4.18,;-7.7,3.41,)|
Structure:
Search PDB for entries with ligand similarity: