Reaction Details Report a problem with these data
Target
Hemagglutinin
Ligand
BDBM50579620
Substrate
n/a
Meas. Tech.
ChEMBL_2135955 (CHEMBL4845565)
Kd
446±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 | Hemagglutinin | Hemagglutinin HA1 chain | Hemagglutinin HA2 chain
Type:
PROTEIN
Mol. Mass.:
63455.07
Organism:
Influenza A virus (strain A/Wilson-Smith/1933 H1N1) (Influenza A virus(strain A/WS/1933 H1N1))
Description:
ChEMBL_109717
Residue:
565
Sequence:
MKAKLLVLLYAFVATDADTICIGYHANNSTDTVDTIFEKNVAVTHSVNLLEDRHNGKLCKLKGIAPLQLGKCNIIGWLLGNPECDSLLPARSWSYIVETPNSENGACYPGDFIDYEELREQLSSVSSLERFEIFPKESSWPNHTFNGVTASCSHRGKSSFYRNLLWLTKKGDSYPKLTNSYVNNKGKEVLVLWGVHHPSSSDEQQSLYSNGNAYVSVASSNYNRRFTPEIAARPKVKDQHGRMNYYWTLLEPGDTIIFEATGNLIAPWYAFALSRGFESGIITSNASMHECNTKCQTPQGSINSNLPFQNIHPVTIGECPKYVRSTKLRMVTGLRNIPSIQYRGLFGAIAGFIEGGWTGMIDGWYGYHHQNEQGSGYAADQKSTQNAINGITNKVNSIIEKMNTQFTAVGKEFNNLEKRMENLNKKVDDGFLDIWTYNAELLVLLENGRTLDFHDLNVKNLYEKVKSQLKNNAKEIGNGCFEFYHKCDNECMESVRNGTYDYPKYSEESKLNREKIDGVKLESMGVYQILAIYSTVASSLVLLVSLGAISFWMCSNGSLQCRICI
  
Inhibitor
Name:
BDBM50579620
Synonyms:
CHEMBL4878363
Type:
Small organic molecule
Emp. Form.:
C144H234N36O72
Mol. Mass.:
3621.5968
SMILES:
[H][C@]1(OC(C[C@H](O)[C@H]1NC(C)=O)(OCCCCC(=O)NCC(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CO)C(=O)NCC(=O)NCCCCCCNC(=O)c1cc(cc(c1)C(=O)NCCCCCCNC(=O)CNC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CO)NC(=O)CNC(=O)CCCCOC1(C[C@H](O)[C@@H](NC(C)=O)[C@@]([H])(O1)[C@H](O)[C@H](O)CO)C(O)=O)C(=O)NCCCCCCNC(=O)CNC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CO)NC(=O)CNC(=O)CCCCOC1(C[C@H](O)[C@@H](NC(C)=O)[C@@]([H])(O1)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)[C@H](O)[C@H](O)CO |r|
Structure:
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