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Target
Bile acid receptor
Ligand
BDBM50185699
Substrate
n/a
Meas. Tech.
ChEMBL_1588253 (CHEMBL3825918)
EC50
13±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 
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:
BDBM50185699
Synonyms:
CHEMBL3824337
Type:
Small organic molecule
Emp. Form.:
C31H24Cl3N3O4
Mol. Mass.:
608.899
SMILES:
Cn1nc(C(O)=O)c2ccc(cc12)C1CC1c1ccc(OCc2c(noc2C2CC2)-c2c(Cl)cccc2Cl)cc1Cl |(2.14,2.41,;1.76,1.24,;2.66,.02,;1.76,-1.24,;2.24,-2.7,;1.42,-3.62,;3.45,-2.94,;.3,-.77,;-1.03,-1.55,;-2.38,-.77,;-2.38,.77,;-1.03,1.55,;.3,.77,;-3.71,1.53,;-5.17,1.49,;-4.4,2.82,;-4.38,4.36,;-5.92,4.59,;-6.46,6.03,;-5.49,7.23,;-6.04,8.67,;-7.56,8.91,;-8.1,10.35,;-9.58,10.74,;-9.66,12.28,;-8.21,12.82,;-7.25,11.62,;-5.71,11.68,;-4.38,11.09,;-4.59,12.62,;-10.78,9.77,;-12.17,10.44,;-12.26,11.66,;-13.44,9.56,;-13.32,8.03,;-11.93,7.36,;-10.66,8.24,;-9.54,7.71,;-3.97,6.98,;-3.42,5.54,;-2.21,5.34,)|
Structure:
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