Reaction Details Report a problem with these data
Target
Bile acid receptor
Ligand
BDBM465576
Substrate
n/a
Meas. Tech.
Binding Assay
EC50
0.251±n/a nM
Citation
 Chao, J; Jain, R; Hu, L; Lewis, JG; Baribault, H; Caldwell, J Hormone receptor modulators for treating metabolic conditions and disorders US Patent  US10793568 Publication Date 10/6/2020 
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:
BDBM465576
Synonyms:
US10793568, Compound I-226
Type:
Small organic molecule
Emp. Form.:
C41H56Cl2FN4O5S
Mol. Mass.:
806.876
SMILES:
CC[N+](C)(CC)CCCCCCCCCCS(=O)(=O)NC(=O)c1ccc(N2C[C@@H]3C[C@H]2C[C@H]3OCc2c(onc2-c2c(Cl)cccc2Cl)C2CC2)c(F)c1 |wU:32.34,28.28,wD:30.29,THB:33:32:27.26:29,25:26:32.31:29,(19.64,-23.36,;18.13,-23.06,;17.63,-21.61,;16.17,-22.1,;19.08,-21.11,;20.24,-22.12,;17.13,-20.15,;15.61,-19.85,;15.12,-18.4,;13.6,-18.1,;13.1,-16.64,;11.59,-16.35,;11.09,-14.89,;9.58,-14.6,;9.08,-13.14,;7.57,-12.84,;7.07,-11.39,;5.62,-11.89,;8.53,-10.89,;6.57,-9.93,;5.06,-9.63,;4.05,-10.79,;4.56,-8.18,;3.05,-7.88,;2.55,-6.42,;3.56,-5.26,;3.06,-3.81,;3.61,-2.64,;2.13,-1.77,;1.83,-.25,;1.7,-3.12,;.25,-3.84,;.93,-2.61,;-.21,-1.58,;-1.68,-2.06,;-2.82,-1.03,;-2.66,.5,;-4.07,1.12,;-5.1,-.02,;-4.33,-1.35,;-4.95,-2.76,;-6.48,-2.93,;-7.39,-1.68,;-7.11,-4.33,;-6.2,-5.58,;-4.67,-5.41,;-4.05,-4.01,;-2.51,-3.84,;-1.33,1.27,;-.56,2.61,;.21,1.27,;5.07,-5.56,;6.09,-4.4,;5.57,-7.02,)|
Structure:
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