Target
Bile acid receptor
Ligand
BDBM225941
Substrate
n/a
Meas. Tech.
Scintillation Proximity Assay (SPA)
pH
7.4±n/a
IC50
8.400000±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:
BDBM225941
Synonyms:
FXR_31
Type:
Small Organic Molecule
Emp. Form.:
C28H34F2N4O4
Mol. Mass.:
528.5908
SMILES:
COc1ccc(-c2nc3cc(F)c(F)cc3n2[C@@H](C2CCCCC2)C(=O)N[C@H]2CC[C@H](O)CC2)c(OC)n1 |wU:17.18,27.29,wD:30.33,(-8.1,.03,;-7.33,-1.3,;-5.79,-1.3,;-5.02,-2.64,;-3.48,-2.64,;-2.71,-1.3,;-1.17,-1.3,;-.27,-.06,;1.2,-.53,;2.53,.24,;3.86,-.53,;5.2,.24,;3.86,-2.07,;5.2,-2.84,;2.53,-2.84,;1.2,-2.07,;-.27,-2.55,;-.74,-4.01,;.29,-5.16,;1.79,-4.84,;2.82,-5.98,;2.35,-7.45,;.84,-7.77,;-.19,-6.62,;-2.25,-4.33,;-3.28,-3.19,;-2.73,-5.8,;-4.23,-6.12,;-4.71,-7.58,;-6.21,-7.9,;-7.25,-6.76,;-8.75,-7.08,;-6.77,-5.29,;-5.26,-4.97,;-3.48,.03,;-2.71,1.36,;-3.48,2.7,;-5.02,.03,)|
Structure:
Search PDB for entries with ligand similarity: