Reaction Details Report a problem with these data
Target
Bile acid receptor
Ligand
BDBM50323525
Substrate
n/a
Meas. Tech.
ChEMBL_644899 (CHEMBL1211229)
EC50
17±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:
BDBM50323525
Synonyms:
3-(4-(((6-((3-(2,6-dichlorophenyl)-5-isopropylisoxazol-4-yl)methoxy)-2-(trifluoromethyl)pyridin-3-yl)(methyl)amino)methyl)phenyl)propanoic acid | CHEMBL1209110
Type:
Small organic molecule
Emp. Form.:
C30H28Cl2F3N3O4
Mol. Mass.:
622.462
SMILES:
CC(C)c1onc(c1COc1ccc(N(C)Cc2ccc(CCC(O)=O)cc2)c(n1)C(F)(F)F)-c1c(Cl)cccc1Cl |(8.94,6.43,;8.32,5.03,;6.79,4.86,;9.23,3.78,;10.78,3.79,;11.26,2.32,;10.02,1.4,;8.76,2.31,;7.43,1.54,;6.1,2.31,;4.76,1.53,;3.41,2.3,;2.09,1.52,;2.1,-.01,;.77,-.78,;.78,-2.32,;-.57,-.02,;-1.9,-.79,;-3.23,-.03,;-4.56,-.8,;-4.56,-2.35,;-5.9,-3.11,;-7.23,-2.34,;-8.56,-3.11,;-9.9,-2.34,;-8.57,-4.65,;-3.23,-3.12,;-1.89,-2.34,;3.44,-.78,;4.77,-.01,;3.44,-2.32,;2.1,-3.09,;4.77,-3.09,;3.42,-3.86,;10.02,-.13,;11.35,-.89,;12.68,-.11,;11.37,-2.42,;10.03,-3.21,;8.69,-2.44,;8.69,-.9,;7.35,-.14,)|
Structure:
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