Reaction Details Report a problem with these data
Target
Bile acid receptor
Ligand
BDBM513517
Substrate
n/a
Meas. Tech.
Ligand Binding Assay
EC50
251±n/a nM
Citation
 Chao, J; Jain, R; Hu, L; Lewis, JG; Baribault, H; Caldwell, J Isoxazolyl-carbonyloxy azabicyclo[3.2.1]octanyl compounds as FXR activators US Patent  US11091482 Publication Date 8/17/2021 
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:
BDBM513517
Synonyms:
US11091482, Compound I-64
Type:
Small organic molecule
Emp. Form.:
C34H33Cl2FN4O8S
Mol. Mass.:
747.617
SMILES:
OCCN(CCO)C(=O)COC(=O)c1cc(F)c2nc(sc2c1)N1[C@H]2CC[C@@H]1C[C@@H](C2)OC(=O)c1c(onc1-c1c(Cl)cccc1Cl)C1CC1 |r,wU:27.29,24.25,wD:29.34,THB:19:23:30.29.28:26.25,(13.29,-6.66,;12.37,-5.33,;10.59,-5.33,;9.82,-4,;10.41,-2.57,;11.94,-2.37,;12.53,-.95,;8.33,-4.39,;7.24,-5.48,;7.24,-3.31,;5.76,-3.7,;4.99,-2.37,;5.76,-1.04,;3.45,-2.37,;2.68,-3.7,;1.14,-3.7,;.37,-5.04,;.37,-2.37,;-1.14,-2.05,;-1.3,-.52,;.11,.11,;1.14,-1.04,;2.68,-1.04,;-2.63,.25,;-2.63,1.79,;-3.72,1.82,;-4.65,.82,;-3.97,-.52,;-5.3,.25,;-5.3,1.79,;-3.97,2.56,;-6.64,2.56,;-7.97,1.79,;-7.2,.46,;-9.3,2.56,;-9.46,4.09,;-10.97,4.41,;-11.74,3.08,;-10.71,1.93,;-10.71,.39,;-12.2,-0,;-13.29,1.09,;-12.6,-1.49,;-11.51,-2.58,;-10.02,-2.18,;-9.62,-.69,;-8.13,-.3,;-8.32,5.12,;-6.99,5.9,;-8.33,6.66,)|
Structure:
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