Reaction Details Report a problem with these data
Target
Bile acid receptor
Ligand
BDBM50041475
Substrate
n/a
Meas. Tech.
ChEMBL_1443618 (CHEMBL3378990)
EC50
123±n/a nM
Citation
 Smalley, TL; Boggs, S; Caravella, JA; Chen, L; Creech, KL; Deaton, DN; Kaldor, I; Parks, DJ Novel heterocyclic scaffolds of GW4064 as farnesoid X receptor agonists. Bioorg Med Chem Lett 25:280-4 (2014) [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:
BDBM50041475
Synonyms:
CHEMBL3357420
Type:
Small organic molecule
Emp. Form.:
C27H22Cl3N3O3
Mol. Mass.:
542.841
SMILES:
CC(C)n1nnc(c1COc1ccc(\C=C\c2cccc(c2)C(O)=O)c(Cl)c1)-c1c(Cl)cccc1Cl |(16.5,-24.84,;16.19,-26.35,;14.73,-26.83,;17.35,-27.37,;18.85,-27.04,;19.63,-28.37,;18.6,-29.52,;17.2,-28.89,;15.87,-29.67,;14.54,-28.91,;13.21,-29.69,;11.86,-28.92,;10.54,-29.7,;10.55,-31.23,;9.22,-32,;7.88,-31.24,;6.55,-32.01,;6.56,-33.56,;5.22,-34.34,;3.88,-33.57,;3.89,-32.02,;5.21,-31.25,;2.55,-31.25,;2.55,-29.71,;1.21,-32.02,;11.88,-32,;11.88,-33.54,;13.21,-31.23,;18.58,-31.06,;17.23,-31.8,;15.91,-31,;17.2,-33.34,;18.52,-34.13,;19.87,-33.38,;19.89,-31.84,;21.24,-31.09,)|
Structure:
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