Target
Bile acid receptor
Ligand
BDBM50185707
Substrate
n/a
Meas. Tech.
ChEMBL_1588253 (CHEMBL3825918)
EC50
186±n/a nM
Citation
 Kinzel, OSteeneck, CSchlüter, TSchulz, AGege, CHahn, UHambruch, EHornberger, MSpalwisz, AFrick, KPerovic-Ottstadt, SDeuschle, UBurnet, MKremoser, C Novel substituted isoxazole FXR agonists with cyclopropyl, hydroxycyclobutyl and hydroxyazetidinyl linkers: Understanding and improving key determinants of pharmacological properties. Bioorg Med Chem Lett 26:3746-53 (2016) [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:
BDBM50185707
Synonyms:
CHEMBL3822773
Type:
Small organic molecule
Emp. Form.:
C29H22Cl3NO4
Mol. Mass.:
554.848
SMILES:
OC(=O)c1ccc(cc1)[C@H]1C[C@@H]1c1ccc(OCc2c(onc2-c2c(Cl)cccc2Cl)C2CC2)cc1Cl |r,wU:9.9,wD:11.13,(10.44,1.17,;10,.02,;10.78,-.94,;8.48,-.23,;7.51,.96,;5.99,.71,;5.45,-.71,;6.42,-1.92,;7.94,-1.67,;4.13,-1.5,;3.35,-2.83,;2.67,-1.54,;1.33,-.77,;,-1.54,;-1.33,-.77,;-1.33,.77,;-2.67,1.54,;-4,.77,;-5.34,1.53,;-5.48,3.05,;-6.99,3.37,;-7.76,2.04,;-6.73,.9,;-7.04,-.61,;-8.54,-.98,;-9.39,-.09,;-8.97,-2.45,;-7.9,-3.57,;-6.41,-3.2,;-5.98,-1.72,;-4.78,-1.43,;-4.33,4.08,;-2.93,4.46,;-4.05,5.51,;,1.54,;1.33,.77,;2.4,1.39,)|
Structure:
Search PDB for entries with ligand similarity: