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Target
Hemagglutinin
Ligand
BDBM50524786
Substrate
n/a
Meas. Tech.
ChEMBL_1894768 (CHEMBL4396689)
Kd
1.2±n/a nM
Citation
 Liao, Y; Chen, L; Li, S; Cui, ZN; Lei, Z; Li, H; Liu, S; Song, G Structure-aided optimization of 3-O-?-chacotriosyl ursolic acid as novel H5N1 entry inhibitors with high selective index. Bioorg Med Chem 27:4048-4058 (2019) [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:
BDBM50524786
Synonyms:
CHEMBL4467587
Type:
Small organic molecule
Emp. Form.:
C55H85NO16
Mol. Mass.:
1016.2605
SMILES:
[H][C@@]1(O[C@H]2[C@H](O)[C@@H](O[C@]3([H])O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@]([H])(O[C@H]3CC[C@@]4(C)[C@@]([H])(CC[C@]5(C)[C@]4([H])CC=C4[C@]6([H])[C@@H](C)[C@H](C)CC[C@@]6(CC[C@@]54C)C(=O)Nc4ccccc4OC)C3(C)C)O[C@@H]2CO)O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O |r,t:38|
Structure:
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