Reaction Details Report a problem with these data
Target
Bile acid receptor
Ligand
BDBM50323531
Substrate
n/a
Meas. Tech.
ChEMBL_644903 (CHEMBL1211233)
EC50
20±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:
BDBM50323531
Synonyms:
3-(((6-((3-(2,6-dichlorophenyl)-5-isopropylisoxazol-4-yl)methoxy)-2-(trifluoromethyl)pyridin-3-yl)(methyl)amino)methyl)-N-(methylsulfonyl)benzamide | CHEMBL1209171
Type:
Small organic molecule
Emp. Form.:
C29H27Cl2F3N4O5S
Mol. Mass.:
671.515
SMILES:
CC(C)c1onc(c1COc1ccc(N(C)Cc2cccc(c2)C(=O)NS(C)(=O)=O)c(n1)C(F)(F)F)-c1c(Cl)cccc1Cl |(6.62,-28.01,;6,-29.41,;4.47,-29.58,;6.91,-30.66,;8.46,-30.65,;8.95,-32.12,;7.7,-33.04,;6.44,-32.13,;5.12,-32.9,;3.78,-32.13,;2.44,-32.91,;1.1,-32.14,;-.23,-32.92,;-.22,-34.45,;-1.55,-35.22,;-1.54,-36.76,;-2.88,-34.46,;-4.21,-35.23,;-5.55,-34.47,;-6.88,-35.24,;-6.88,-36.79,;-5.55,-37.56,;-4.21,-36.78,;-5.55,-39.1,;-4.21,-39.87,;-6.88,-39.87,;-8.21,-39.1,;-9.54,-39.87,;-9,-37.75,;-7.46,-37.75,;1.12,-35.22,;2.45,-34.45,;1.12,-36.76,;-.21,-37.53,;2.45,-37.53,;1.1,-38.3,;7.7,-34.57,;9.04,-35.33,;10.36,-34.55,;9.05,-36.86,;7.71,-37.65,;6.38,-36.88,;6.37,-35.34,;5.03,-34.58,)|
Structure:
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