Reaction Details Report a problem with these data
Target
Bile acid receptor
Ligand
BDBM50323523
Substrate
n/a
Meas. Tech.
ChEMBL_644901 (CHEMBL1211231)
EC50
398±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:
BDBM50323523
Synonyms:
4-((6-((3-(2,6-dichlorophenyl)-5-isopropylisoxazol-4-yl)methoxy)-2-(trifluoromethyl)pyridin-3-ylamino)methyl)benzoic acid | CHEMBL1209108
Type:
Small organic molecule
Emp. Form.:
C27H22Cl2F3N3O4
Mol. Mass.:
580.382
SMILES:
CC(C)c1onc(c1COc1ccc(NCc2ccc(cc2)C(O)=O)c(n1)C(F)(F)F)-c1c(Cl)cccc1Cl |(5.95,-39.6,;5.33,-41.01,;3.8,-41.18,;6.24,-42.25,;7.79,-42.25,;8.27,-43.72,;7.02,-44.63,;5.77,-43.73,;4.44,-44.49,;3.1,-43.73,;1.77,-44.5,;.42,-43.74,;-.9,-44.52,;-.89,-46.05,;-2.22,-46.82,;-3.56,-46.06,;-4.89,-46.83,;-4.89,-48.38,;-6.22,-49.15,;-7.56,-48.38,;-7.55,-46.84,;-6.23,-46.07,;-8.89,-49.15,;-10.22,-48.38,;-8.89,-50.69,;.44,-46.82,;1.77,-46.04,;.44,-48.36,;-.89,-49.13,;1.78,-49.13,;.43,-49.89,;7.03,-46.16,;8.36,-46.92,;9.69,-46.14,;8.37,-48.46,;7.04,-49.24,;5.7,-48.48,;5.69,-46.94,;4.36,-46.17,)|
Structure:
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