Reaction Details Report a problem with these data
Target
Bile acid receptor
Ligand
BDBM50185716
Substrate
n/a
Meas. Tech.
ChEMBL_1588251 (CHEMBL3825916)
EC50
54±n/a nM
Citation
Kinzel, O; Steeneck, C; Schlüter, T; Schulz, A; Gege, C; Hahn, U; Hambruch, E; Hornberger, M; Spalwisz, A; Frick, K; Perovic-Ottstadt, S; Deuschle, U; Burnet, M; Kremoser, 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
More Info.:
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:
BDBM50185716
Synonyms:
CHEMBL3823564
Type:
Small organic molecule
Emp. Form.:
C29H23Cl3N2O5
Mol. Mass.:
585.862
SMILES:
OC(=O)c1cccc(c1)N1CC(O)(C1)c1ccc(OCc2c(onc2-c2c(Cl)cccc2Cl)C2CC2)cc1Cl |(9.37,-2.45,;9.6,-1.24,;10.76,-.83,;8.43,-.24,;8.71,1.28,;7.54,2.28,;6.09,1.77,;5.81,.27,;6.97,-.75,;4.47,-.5,;2.99,-.1,;2.67,-1.54,;2.67,-2.77,;4.07,-1.99,;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,)|