Reaction Details Report a problem with these data
Target
Bile acid receptor
Ligand
BDBM50323520
Substrate
n/a
Meas. Tech.
ChEMBL_644901 (CHEMBL1211231)
EC50
571±n/a nM
Citation
 Abel, U; Schlüter, T; Schulz, A; Hambruch, E; Steeneck, C; Hornberger, M; Hoffmann, T; Perovic-Ottstadt, S; Kinzel, O; Burnet, M; Deuschle, U; Kremoser, C Synthesis and pharmacological validation of a novel series of non-steroidal FXR agonists. Bioorg Med Chem Lett 20:4911-7 (2010) [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:
BDBM50323520
Synonyms:
3-((6-((3-(2,6-dichlorophenyl)-5-isopropylisoxazol-4-yl)methoxy)-2-(trifluoromethyl)pyridin-3-yl)(methyl)carbamoyl)benzoic acid | CHEMBL1209058
Type:
Small organic molecule
Emp. Form.:
C28H22Cl2F3N3O5
Mol. Mass.:
608.393
SMILES:
CC(C)c1onc(c1COc1ccc(N(C)C(=O)c2cccc(c2)C(O)=O)c(n1)C(F)(F)F)-c1c(Cl)cccc1Cl |(4.21,-15.15,;3.59,-16.56,;2.06,-16.72,;4.5,-17.8,;6.05,-17.8,;6.54,-19.26,;5.29,-20.18,;4.03,-19.27,;2.7,-20.04,;1.37,-19.27,;.03,-20.05,;-1.31,-19.28,;-2.64,-20.06,;-2.63,-21.59,;-3.96,-22.37,;-3.95,-23.91,;-5.29,-21.6,;-5.3,-20.06,;-6.63,-22.38,;-7.96,-21.61,;-9.29,-22.38,;-9.29,-23.93,;-7.96,-24.7,;-6.62,-23.93,;-7.96,-26.24,;-6.62,-27.01,;-9.29,-27.01,;-1.29,-22.36,;.04,-21.59,;-1.29,-23.9,;-1.29,-25.44,;.04,-24.67,;-2.62,-24.68,;5.29,-21.71,;6.63,-22.47,;7.95,-21.69,;6.64,-24.01,;5.3,-24.79,;3.96,-24.02,;3.96,-22.49,;2.62,-21.72,)|
Structure:
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