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Target
Bile acid receptor
Ligand
BDBM50185714
Substrate
n/a
Meas. Tech.
ChEMBL_1588251 (CHEMBL3825916)
EC50
19±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:
BDBM50185714
Synonyms:
CHEMBL3822477
Type:
Small organic molecule
Emp. Form.:
C32H26Cl3N3O5
Mol. Mass.:
638.925
SMILES:
Cn1nc(C(O)=O)c2ccc(cc12)[C@H]1C[C@@](O)(C1)c1ccc(OCc2c(onc2-c2c(Cl)cccc2Cl)C2CC2)cc1Cl |r,wU:13.14,wD:15.20,(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,;-5.15,1.11,;-5.56,2.59,;-6.62,1.97,;-4.07,3,;-5.55,4.13,;-6.89,4.9,;-6.88,6.44,;-5.55,7.21,;-5.55,8.75,;-6.89,9.52,;-6.89,11.06,;-5.64,11.94,;-6.11,13.41,;-7.65,13.41,;-8.13,11.95,;-9.59,11.46,;-10.66,12.58,;-10.31,13.76,;-12.15,12.22,;-12.58,10.74,;-11.52,9.63,;-10.02,9.99,;-9.17,9.1,;-4.18,11.46,;-3.15,10.43,;-2.8,11.93,;-4.22,6.44,;-4.22,4.9,;-3.15,4.28,)|
Structure:
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