Reaction Details Report a problem with these data
Target
Bile acid receptor
Ligand
BDBM461249
Substrate
n/a
Meas. Tech.
Mammalian One Hybrid (M1H) Assay
EC50
3.80±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:
BDBM461249
Synonyms:
6-(3-(2-chloro-4-((5- cyclopropyl-3-(2,6-dichloro-4- fluorophenyl)isoxazol-4- yl)methoxy)phenyl)-3- hydroxyazetidin-1-yl)-5- fluoronicotinic acid | US10774054, Example 3 | US10981881, Example 3
Type:
Small organic molecule
Emp. Form.:
C28H20Cl3F2N3O5
Mol. Mass.:
622.831
SMILES:
OC(=O)c1cnc(N2CC(O)(C2)c2ccc(OCc3c(onc3-c3c(Cl)cc(F)cc3Cl)C3CC3)cc2Cl)c(F)c1 |(-10.9,.63,;-10.13,1.97,;-10.9,3.3,;-8.59,1.97,;-7.82,.63,;-6.28,.63,;-5.51,1.97,;-3.97,1.97,;-2.88,3.05,;-1.79,1.97,;-1.79,3.51,;-2.88,.88,;-.25,1.97,;.52,3.3,;2.06,3.3,;2.83,1.97,;4.37,1.97,;5.52,.94,;6.98,1.41,;7.46,2.88,;9,2.88,;9.47,1.41,;8.23,.51,;8.23,-1.03,;9.56,-1.8,;10.9,-1.03,;9.56,-3.34,;8.23,-4.11,;8.23,-5.65,;6.89,-3.34,;6.89,-1.8,;5.56,-1.03,;6.55,4.12,;6.39,5.65,;5.15,4.75,;2.06,.63,;.52,.63,;-.25,-.7,;-6.28,3.3,;-5.51,4.63,;-7.82,3.3,)|
Structure:
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