Ki Summary BindingDB logo
myBDB logout
Reaction Details
Report a problem with these data
TargetBile acid receptor
LigandBDBM225975
Substrate/Competitorn/a
Meas. Tech.Scintillation Proximity Assay (SPA)
pH7.4±n/a
IC50 109000±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:
BDBM225975
n/a
NameBDBM225975
Synonyms:FXR_68
TypeSmall Organic Molecule
Emp. Form.C29H34F2N4O5
Mol. Mass.556.6009
SMILESCOc1ccc(-c2nc3cc(F)c(F)cc3n2[C@@H](C2CCCCC2)C(=O)N[C@H]2CC[C@H](CC2)C(O)=O)c(OC)n1 |wU:17.18,27.29,30.36,(-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,;1.65,-4.01,;2.68,-5.16,;4.19,-4.84,;5.22,-5.98,;4.74,-7.45,;3.4,-8.4,;2.37,-7.25,;.14,-4.33,;-.89,-3.19,;-.33,-5.8,;.7,-6.94,;2.2,-6.62,;3.23,-7.77,;2.76,-9.23,;1.25,-9.55,;.22,-8.41,;3.79,-10.38,;5.3,-10.06,;3.31,-11.84,;-1.09,-2.64,;-.32,-3.97,;-1.09,-5.3,;-2.63,-2.64,)|
Structure
Search PDB for entries with ligand similarity:Similarity to this molecule at least: