Reaction Details Report a problem with these data
Target
Bile acid receptor
Ligand
BDBM513463
Substrate
n/a
Meas. Tech.
Ligand Binding Assay
EC50
200±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:
BDBM513463
Synonyms:
US11091482, Compound I-18
Type:
Small organic molecule
Emp. Form.:
C29H25F2N3O6S
Mol. Mass.:
581.587
SMILES:
COc1cc2nc(sc2cc1C(O)=O)N1[C@H]2CC[C@@H]1C[C@@H](C2)OC(=O)c1c(onc1-c1c(F)cccc1F)C1CC1 |r,wU:18.20,wD:15.16,20.25,THB:22:20:14:16.17,(2.87,8.01,;1.54,8.78,;.21,8.01,;.21,6.47,;-1.13,5.7,;-1.45,4.19,;-2.98,4.03,;-3.6,5.44,;-2.46,6.47,;-2.46,8.01,;-1.13,8.78,;-1.13,10.32,;-2.46,11.09,;.21,11.09,;-3.75,2.7,;-4.95,1.73,;-6.58,1.93,;-5.4,1.26,;-3.95,1.38,;-3.08,-.12,;-4.29,-1.09,;-4.06,.14,;-5.08,-2.41,;-4.33,-3.75,;-2.79,-3.78,;-5.12,-5.08,;-6.65,-5.21,;-7,-6.72,;-5.68,-7.51,;-4.52,-6.49,;-3.01,-6.84,;-2.56,-8.31,;-3.61,-9.44,;-1.06,-8.65,;-.01,-7.52,;-.47,-6.05,;-1.97,-5.71,;-2.42,-4.24,;-7.67,-4.05,;-9.12,-3.56,;-7.96,-2.54,)|
Structure:
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