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Reaction Details
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TargetBile acid receptor
LigandBDBM225943
Substrate/Competitorn/a
Meas. Tech.Scintillation Proximity Assay (SPA)
pH7.4±n/a
IC50 45±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
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  Blast E-value cutoff:
BDBM225943
n/a
NameBDBM225943
Synonyms:FXR_33
TypeSmall Organic Molecule
Emp. Form.C29H25Cl2N3O5
Mol. Mass.566.432
SMILESCC(C)c1onc(c1COc1ccc(c(C)c1)-c1ccc2c(cn(C)c2c1)C(O)=O)-c1c(Cl)c[n+]([O-])cc1Cl |(11.81,8.78,;13.28,9.25,;13.6,10.76,;14.42,8.22,;15.93,8.54,;16.7,7.21,;15.67,6.07,;14.26,6.69,;12.93,5.92,;11.59,6.69,;10.26,5.92,;10.26,4.38,;8.92,3.61,;7.59,4.38,;7.59,5.92,;6.26,6.69,;8.92,6.69,;6.26,3.61,;6.26,2.07,;4.92,1.3,;3.59,2.07,;2.13,1.6,;1.22,2.84,;2.13,4.09,;1.65,5.55,;3.59,3.61,;4.92,4.38,;1.65,.13,;2.68,-1.01,;.14,-.19,;15.99,4.56,;17.45,4.08,;18.6,5.11,;17.77,2.58,;16.63,1.55,;16.95,.04,;15.16,2.02,;14.84,3.53,;13.38,4.01,)|
Structure
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