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Reaction Details
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TargetBile acid receptor
LigandBDBM225973
Substrate/Competitorn/a
Meas. Tech.Scintillation Proximity Assay (SPA)
pH7.4±n/a
IC50 20800±n/a nM
Commentsextracted
Citation D3R DD Drug Design Data Resource Grand Challenge 2 Dataset: FXR - Farnesoid X Receptor D3R  882 Publication Date 4/13/2017
More Info.:Get all data from this article,  Assay Method
 
Bile acid receptor
Name:Bile acid receptor
Synonyms:BAR | FXR | Farnesol receptor HRR-1 | NR1H4 | Nuclear receptor subfamily 1 group H member 4 | 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:
MVMQFQGLENPIQISPHCSCTPSGFFMEMMSMKPAKGVLTEQVAGPLGQNLEVEPYSQYS
NVQFPQVQPQISSSSYYSNLGFYPQQPEEWYSPGIYELRRMPAETLYQGETEVAEMPVTK
KPRMGASAGRIKGDELCVVCGDRASGYHYNALTCEGCKGFFRRSITKNAVYKCKNGGNCV
MDMYMRRKCQECRLRKCKEMGMLAECMYTGLLTEIQCKSKRLRKNVKQHADQTVNEDSEG
RDLRQVTSTTKSCREKTELTPDQQTLLHFIMDSYNKQRMPQEITNKILKEEFSAEENFLI
LTEMATNHVQVLVEFTKKLPGFQTLDHEDQIALLKGSAVEAMFLRSAEIFNKKLPSGHSD
LLEERIRNSGISDEYITPMFSFYKSIGELKMTQEEYALLTAIVILSPDRQYIKDREAVEK
LQEPLLDVLQKLCKIHQPENPQHFACLLGRLTELRTFNHHHAEMLMSWRVNDHKFTPLLC
EIWDVQ
Blast this sequence in BindingDB or PDB
  Blast E-value cutoff:
BDBM225973
n/a
NameBDBM225973
Synonyms:FXR_66
TypeSmall Organic Molecule
Emp. Form.C30H36F2N4O5
Mol. Mass.570.6274
SMILESCOc1ccc(-c2nc3cc(F)c(F)cc3n2[C@@H](C2CCCCC2)C(=O)N[C@@H]2CC[C@H](CC(O)=O)CC2)c(OC)n1 |wD:17.18,27.29,30.33,(-5.71,.03,;-4.94,-1.3,;-3.4,-1.3,;-2.63,.03,;-1.09,.03,;-.32,-1.3,;1.22,-1.3,;2.13,-.06,;3.59,-.53,;4.92,.24,;6.26,-.53,;7.59,.24,;6.26,-2.07,;7.59,-2.84,;4.92,-2.84,;3.59,-2.07,;2.13,-2.55,;2.6,-4.01,;1.57,-5.16,;2.05,-6.62,;1.02,-7.77,;-.49,-7.45,;-.97,-5.98,;.06,-4.84,;4.11,-4.33,;5.44,-3.56,;4.58,-5.8,;6.09,-6.12,;7.12,-4.97,;8.63,-5.29,;9.1,-6.76,;10.61,-7.08,;11.09,-8.54,;12.59,-8.86,;10.05,-9.69,;8.07,-7.9,;6.57,-7.58,;-1.09,-2.64,;-.32,-3.97,;-1.09,-5.3,;-2.63,-2.64,)|
Structure
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