Reaction Details Report a problem with these data
Target
Bile acid receptor
Ligand
BDBM461253
Substrate
n/a
Meas. Tech.
RET Activity Assay
EC50
6.90±n/a nM
Citation
 Blomgren, PA; Currie, KS; Gege, C; Kropf, JE; Xu, J FXR (NR1H4) modulating compounds US Patent  US10774054 Publication Date 9/15/2020 
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:
BDBM461253
Synonyms:
2-(6-(3-(2-chloro-4-((5- cyclopropyl-3-(2,6-dichloro-4- fluorophenyl)isoxazol-4- yl)methoxy)phenyl)-3- hydroxyazetidin-1-yl)-5- fluoronicotinamido)ethane-1- sulfonic acid | US10774054, Example 7 | US10981881, Example 7
Type:
Small organic molecule
Emp. Form.:
C30H25Cl3F2N4O7S
Mol. Mass.:
729.963
SMILES:
OC1(CN(C1)c1ncc(cc1F)C(=O)NCCS(O)(=O)=O)c1ccc(OCc2c(onc2-c2c(Cl)cc(F)cc2Cl)C2CC2)cc1Cl |(-1.52,3.09,;-1.65,1.6,;-3.03,2.3,;-3.72,.93,;-2.35,.23,;-5.19,.45,;-5.51,-1.05,;-6.97,-1.53,;-8.12,-.5,;-7.8,1.01,;-6.33,1.48,;-6.01,2.99,;-9.58,-.97,;-10.73,.06,;-9.9,-2.48,;-8.76,-3.51,;-9.08,-5.02,;-7.93,-6.05,;-6.79,-7.08,;-6.9,-4.9,;-8.97,-7.19,;-.19,2.08,;.13,3.58,;1.6,4.06,;2.74,3.03,;4.21,3.51,;5.35,2.47,;6.81,2.95,;7.29,4.42,;8.83,4.42,;9.31,2.95,;8.06,2.05,;8.06,.51,;9.39,-.26,;10.73,.51,;9.39,-1.8,;8.06,-2.57,;8.06,-4.11,;6.73,-1.8,;6.73,-.26,;5.39,.51,;6.38,5.66,;6.22,7.19,;4.98,6.29,;2.42,1.52,;.96,1.05,;.64,-.46,)|
Structure:
Search PDB for entries with ligand similarity: