Reaction Details  Report a problem with these data
Target
Bile acid receptor
Ligand
BDBM50355014
Substrate
n/a
Meas. Tech.
ChEMBL_772464 (CHEMBL1839255)
EC50
1200±n/a nM
Citation
 Akwabi-Ameyaw, A; Caravella, JA; Chen, L; Creech, KL; Deaton, DN; Madauss, KP; Marr, HB; Miller, AB; Navas, F; Parks, DJ; Spearing, PK; Todd, D; Williams, SP; Wisely, GB Conformationally constrained farnesoid X receptor (FXR) agonists: alternative replacements of the stilbene. Bioorg Med Chem Lett 21:6154-60 (2011) [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:
BDBM50355014
Synonyms:
CHEMBL1834966
Type:
Small organic molecule
Emp. Form.:
C27H21Cl2N3O4
Mol. Mass.:
522.379
SMILES:
CC(C)c1onc(c1COc1ccc(cc1)-c1nc2c(cccc2[nH]1)C(O)=O)-c1c(Cl)cccc1Cl |(1.84,-3.97,;1.53,-5.48,;.06,-5.96,;2.68,-6.5,;4.18,-6.18,;4.96,-7.51,;3.93,-8.65,;2.52,-8.04,;1.19,-8.81,;-.15,-8.05,;-1.48,-8.82,;-1.47,-10.37,;-2.81,-11.14,;-4.14,-10.37,;-4.14,-8.83,;-2.81,-8.06,;-5.48,-11.14,;-5.63,-12.68,;-7.14,-13,;-7.91,-14.32,;-9.44,-14.33,;-10.22,-12.99,;-9.44,-11.66,;-7.9,-11.66,;-6.88,-10.52,;-7.14,-15.66,;-7.91,-16.99,;-5.6,-15.66,;4.26,-10.16,;5.72,-10.62,;6.85,-9.58,;6.05,-12.12,;4.91,-13.16,;3.44,-12.69,;3.11,-11.19,;1.65,-10.72,)|
Structure:
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