Reaction Details Report a problem with these data
Target
Bile acid receptor
Ligand
BDBM225940
Substrate
n/a
Meas. Tech.
Scintillation Proximity Assay (SPA)
pH
7.4±n/a
IC50
72.500000±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:
BDBM225940
Synonyms:
FXR_30
Type:
Small Organic Molecule
Emp. Form.:
C29H35FN4O5
Mol. Mass.:
538.6104
SMILES:
COc1ccc(-c2nc3cc(F)ccc3n2[C@@H](C2CCCCC2)C(=O)N[C@H]2CC[C@@H](CC2)C(O)=O)c(OC)n1 |wU:16.17,29.35,wD:26.28,(-5.71,.03,;-4.94,-1.3,;-3.4,-1.3,;-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,;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,;3.23,-7.77,;2.2,-6.62,;.14,-4.33,;-.89,-3.19,;-.33,-5.8,;-1.84,-6.12,;-2.87,-4.97,;-4.38,-5.29,;-4.85,-6.76,;-3.82,-7.9,;-2.31,-7.58,;-6.36,-7.08,;-7.39,-5.93,;-6.83,-8.54,;-1.09,.03,;-.32,1.36,;-1.09,2.7,;-2.63,.03,)|
Structure:
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