Reaction Details Report a problem with these data
Target
Bile acid receptor
Ligand
BDBM50189886
Substrate
n/a
Meas. Tech.
ChEMBL_1590849 (CHEMBL3830233)
EC50
550±n/a nM
Citation
 Yu, DD; Andrali, SS; Li, H; Lin, M; Huang, W; Forman, BM Novel FXR (farnesoid X receptor) modulators: Potential therapies for cholesterol gallstone disease. Bioorg Med Chem 24:3986-3993 (2016) [PubMed]  Article 
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:
BDBM50189886
Synonyms:
CHEMBL2398426
Type:
Small organic molecule
Emp. Form.:
C49H35Cl3N4O8S
Mol. Mass.:
946.248
SMILES:
CC(C)c1onc(c1COc1ccc(\C=C\c2cccc(c2)C(=O)NNC(=S)Nc2ccc(c(c2)C(O)=O)-c2c3ccc(O)cc3oc3cc(=O)ccc23)c(Cl)c1)-c1c(Cl)cccc1Cl |(13.5,-6.25,;12.87,-4.85,;13.77,-3.6,;11.34,-4.69,;10.56,-3.36,;9.06,-3.69,;8.9,-5.22,;10.31,-5.84,;10.64,-7.35,;12.11,-7.82,;12.43,-9.32,;13.89,-9.78,;14.22,-11.28,;13.08,-12.33,;13.41,-13.83,;14.88,-14.3,;15.2,-15.8,;14.07,-16.84,;14.39,-18.34,;15.86,-18.81,;17,-17.76,;16.67,-16.26,;18.48,-18.22,;19.61,-17.18,;18.81,-19.73,;20.28,-20.19,;21.41,-19.15,;21.08,-17.65,;22.88,-19.61,;24.02,-18.57,;23.68,-17.08,;24.81,-16.03,;26.28,-16.5,;26.62,-18,;25.48,-19.04,;28.09,-18.47,;28.42,-19.97,;29.63,-18.47,;27.41,-15.46,;27.07,-13.96,;25.61,-13.49,;25.28,-11.99,;26.42,-10.95,;26.1,-9.44,;27.89,-11.42,;28.22,-12.92,;29.68,-13.38,;30.01,-14.89,;31.47,-15.35,;31.79,-16.85,;33.25,-17.32,;30.65,-17.88,;29.2,-17.41,;28.88,-15.92,;11.61,-11.85,;10.47,-12.89,;11.29,-10.35,;7.57,-5.99,;6.23,-5.23,;6.23,-3.69,;4.91,-6,;4.9,-7.54,;6.24,-8.31,;7.58,-7.54,;8.91,-8.31,)|
Structure:
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