Reaction Details Report a problem with these data
Target
Bile acid receptor
Ligand
BDBM50609043
Substrate
n/a
Meas. Tech.
ChEMBL_2276112
EC50
7.7±n/a nM
Citation
 Fang, Y; Hegazy, L; Finck, BN; Elgendy, B Recent Advances in the Medicinal Chemistry of Farnesoid X Receptor. J Med Chem 64:17545-17571 (2021) [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:
BDBM50609043
Synonyms:
CHEMBL5290473
Type:
Small organic molecule
Emp. Form.:
C28H24Cl2FN3O4S
Mol. Mass.:
588.477
SMILES:
[H][C@]12CC[C@]([H])(C[C@@H](C1)OCc1c(onc1-c1c(Cl)cccc1Cl)C1CC1)N2c1nc2c(F)cc(cc2s1)C(O)=O |r,wD:7.9,4.4,1.0,(-.42,2.7,;-.42,1.16,;-1.09,.03,;-.42,-1.15,;.91,-1.15,;.91,-2.69,;-.42,-1.92,;-1.76,-1.15,;-1.76,.39,;-3.09,-1.92,;-4.43,-1.15,;-5.76,-1.92,;-7.15,-1.31,;-8.17,-2.44,;-7.4,-3.77,;-5.92,-3.46,;-4.79,-4.49,;-5.09,-5.98,;-6.53,-6.44,;-3.97,-7,;-2.48,-6.54,;-2.17,-5.05,;-3.3,-4.03,;-2.9,-2.54,;-7.45,.23,;-6.99,1.67,;-8.53,1.36,;.91,.39,;2.24,1.16,;3.65,.53,;4.68,1.67,;6.23,1.67,;7,.34,;6.99,3.01,;6.22,4.34,;4.68,4.34,;3.91,3.01,;2.41,2.69,;6.99,5.67,;8.53,5.67,;6.22,7,)|
Structure:
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