Reaction Details Report a problem with these data
Target
Bile acid receptor
Ligand
BDBM513461
Substrate
n/a
Meas. Tech.
Ligand Binding Assay
EC50
39.8±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:
BDBM513461
Synonyms:
US11091482, Compound I-16
Type:
Small organic molecule
Emp. Form.:
C28H22F3N3O5S
Mol. Mass.:
569.552
SMILES:
OC(=O)c1cc(F)c2nc(sc2c1)N1[C@H]2CC[C@@H]1C[C@@H](C2)OC(=O)c1c(onc1-c1c(F)cccc1F)C1CC1 |r,wU:17.19,wD:14.15,19.24,THB:21:19:13:15.16,(.48,5.13,;-.85,4.36,;-2.18,5.13,;-.85,2.82,;.48,2.05,;.48,.51,;1.82,-.26,;-.85,-.26,;-1.17,-1.77,;-2.7,-1.93,;-3.33,-.52,;-2.18,.51,;-2.18,2.05,;-3.47,-3.26,;-4.67,-4.23,;-6.3,-4.03,;-5.12,-4.7,;-3.68,-4.58,;-2.81,-6.08,;-4.01,-7.05,;-3.78,-5.81,;-4.8,-8.37,;-4.05,-9.71,;-2.51,-9.74,;-4.84,-11.03,;-6.38,-11.17,;-6.72,-12.67,;-5.4,-13.46,;-4.24,-12.45,;-2.74,-12.79,;-2.28,-14.26,;-3.33,-15.39,;-.78,-14.61,;.27,-13.48,;-.19,-12.01,;-1.69,-11.66,;-2.14,-10.19,;-7.39,-10.01,;-8.85,-9.51,;-7.69,-8.5,)|
Structure:
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