Reaction Details Report a problem with these data
Target
Hemagglutinin
Ligand
BDBM50579619
Substrate
n/a
Meas. Tech.
ChEMBL_2135950 (CHEMBL4845560)
Kd
2630±n/a nM
Citation
 Shao, L; Yang, F; Su, Y; Li, W; Zhang, J; Xu, H; Huang, B; Sun, M; Mu, Y; Zhang, Y; Yu, F Design and Synthesis of Oleanolic Acid Trimers to Enhance Inhibition of Influenza Virus Entry. ACS Med Chem Lett 12:1759-1765 (2021) [PubMed]  Article 
Target
Name:
Hemagglutinin
Synonyms:
HA | HEMA_I34A1
Type:
PROTEIN
Mol. Mass.:
63355.67
Organism:
Influenza A virus (strain A/Puerto Rico/8/1934 H1N1)
Description:
ChEMBL_795514
Residue:
565
Sequence:
MKANLLVLLCALAAADADTICIGYHANNSTDTVDTVLEKNVTVTHSVNLLEDSHNGKLCRLKGIAPLQLGKCNIAGWLLGNPECDPLLPVRSWSYIVETPNSENGICYPGDFIDYEELREQLSSVSSFERFEIFPKESSWPNHNTNGVTAACSHEGKSSFYRNLLWLTEKEGSYPKLKNSYVNKKGKEVLVLWGIHHPPNSKEQQNLYQNENAYVSVVTSNYNRRFTPEIAERPKVRDQAGRMNYYWTLLKPGDTIIFEANGNLIAPMYAFALSRGFGSGIITSNASMHECNTKCQTPLGAINSSLPYQNIHPVTIGECPKYVRSAKLRMVTGLRNIPSIQSRGLFGAIAGFIEGGWTGMIDGWYGYHHQNEQGSGYAADQKSTQNAINGITNKVNTVIEKMNIQFTAVGKEFNKLEKRMENLNKKVDDGFLDIWTYNAELLVLLENERTLDFHDSNVKNLYEKVKSQLKNNAKEIGNGCFEFYHKCDNECMESVRNGTYDYPKYSEESKLNREKVDGVKLESMGIYQILAIYSTVASSLVLLVSLGAISFWMCSNGSLQCRICI
  
Inhibitor
Name:
BDBM50579619
Synonyms:
CHEMBL4855404
Type:
Small organic molecule
Emp. Form.:
C117H180N12O6
Mol. Mass.:
1850.7579
SMILES:
[H][C@@]12CC(C)(C)CC[C@@]1(CC[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)CC[C@H](O)C(C)(C)[C@]3([H])CC[C@@]12C)C(=O)NCCCCc1cn(Cc2cc(Cn3cc(CCCCNC(=O)[C@]45CCC(C)(C)C[C@@]4([H])C4=CC[C@]6([H])[C@@]7(C)CC[C@H](O)C(C)(C)[C@]7([H])CC[C@@]6(C)[C@]4(C)CC5)nn3)cc(Cn3cc(CCCCNC(=O)[C@]45CCC(C)(C)C[C@@]4([H])C4=CC[C@]6([H])[C@@]7(C)CC[C@H](O)C(C)(C)[C@]7([H])CC[C@@]6(C)[C@]4(C)CC5)nn3)c2)nn1 |r,t:15,73,127|
Structure:
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