Reaction Details Report a problem with these data
Target
Bile acid receptor
Ligand
BDBM225942
Substrate
n/a
Meas. Tech.
Scintillation Proximity Assay (SPA)
pH
7.4±n/a
IC50
67.500000±n/a nM
Comments
extracted
Citation
 D3R, DD Drug Design Data Resource Grand Challenge 2 Dataset: FXR - Farnesoid X Receptor D3R 882:0 (2017) [PubMed] 
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:
BDBM225942
Synonyms:
FXR_32
Type:
Small Organic Molecule
Emp. Form.:
C29H35F2N3O3
Mol. Mass.:
511.6033
SMILES:
CO[C@@H](c1nc2cc(F)c(F)cc2n1[C@@H](C1CCCCC1)C(=O)N[C@H]1CC[C@H](O)CC1)c1ccccc1 |wU:24.26,wD:2.1,14.15,27.30,(-2.63,-2.64,;-1.09,-2.64,;-.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,;.14,-4.33,;-.33,-5.8,;-1.84,-6.12,;-2.87,-4.97,;-2.39,-3.51,;-.89,-3.19,;2.68,-5.16,;4.19,-4.84,;2.2,-6.62,;3.23,-7.77,;4.74,-7.45,;5.77,-8.59,;5.3,-10.06,;6.33,-11.2,;3.79,-10.38,;2.76,-9.23,;-1.09,.03,;-2.63,.03,;-3.4,1.36,;-2.63,2.7,;-1.09,2.7,;-.32,1.36,)|
Structure:
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