Reaction Details Report a problem with these data
Target
Bile acid receptor
Ligand
BDBM513498
Substrate
n/a
Meas. Tech.
Ligand Binding Assay
EC50
12.6±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:
BDBM513498
Synonyms:
US11091482, Compound I-44
Type:
Small organic molecule
Emp. Form.:
C28H27Cl2N3O6S
Mol. Mass.:
604.501
SMILES:
CS(=O)(=O)NC(=O)c1ccc(cc1)N1[C@H]2CC[C@@H]1C[C@@H](C2)OC(=O)c1c(onc1-c1c(Cl)cccc1Cl)C1CC1 |r,wU:17.18,14.14,wD:19.23,THB:10:13:19.18.20:16.15,(10.06,-10.45,;8.72,-11.22,;7.95,-12.55,;9.49,-12.55,;7.39,-10.45,;6.06,-11.22,;6.06,-12.76,;4.72,-10.45,;3.39,-11.22,;2.05,-10.45,;2.05,-8.91,;3.39,-8.14,;4.72,-8.91,;.72,-8.14,;.72,-6.6,;-.3,-6.68,;-1.34,-7.81,;-.61,-8.91,;-1.95,-8.14,;-1.95,-6.6,;-.61,-5.83,;-3.28,-5.83,;-4.61,-6.6,;-4.61,-8.14,;-5.95,-5.83,;-6.42,-4.36,;-7.96,-4.36,;-8.44,-5.83,;-7.19,-6.73,;-7.19,-8.27,;-8.68,-8.67,;-9.77,-7.58,;-9.08,-10.16,;-7.99,-11.25,;-6.5,-10.85,;-6.11,-9.36,;-4.31,-9.36,;-5.52,-3.12,;-4.11,-2.49,;-5.36,-1.59,)|
Structure:
Search PDB for entries with ligand similarity: