Target
Bile acid receptor
Ligand
BDBM225972
Substrate
n/a
Meas. Tech.
Scintillation Proximity Assay (SPA)
pH
7.4±n/a
IC50
94±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:
BDBM225972
Synonyms:
FXR_65
Type:
Small Organic Molecule
Emp. Form.:
C29H25Cl2N3O4
Mol. Mass.:
550.433
SMILES:
CC(C)c1onc(c1COc1ccc(c(C)c1)-c1ccc2c(cn(C)c2c1)C(O)=O)-c1c(Cl)cncc1Cl |(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,;15.16,2.02,;14.84,3.53,;13.38,4.01,)|
Structure:
Search PDB for entries with ligand similarity: