Target
Hemagglutinin
Ligand
BDBM5024
Substrate
BDBM4702
Meas. Tech.
Neuraminidase Inhibition Assay
pH
6.5±n/a
Temperature
310.15±n/a K
IC50
5±1 nM
Citation
 Chand, PKotian, PLDehghani, AEl-Kattan, YLin, THHutchison, TLBabu, YSBantia, SElliott, AJMontgomery, JA Systematic structure-based design and stereoselective synthesis of novel multisubstituted cyclopentane derivatives with potent antiinfluenza activity. J Med Chem 44:4379-92 (2001) [PubMed]  Article 
Target
Name:
Hemagglutinin
Synonyms:
Influenza B Virus Neuraminidase | Neuraminidase B
Type:
Enzyme
Mol. Mass.:
37412.70
Organism:
Influenza B virus (B/Victoria/70)
Description:
Q9QMU3
Residue:
346
Sequence:
DRICTGITSSNSPHVVKTATQGEVNVTGVIPLTTTPTKSHFANLKGTQTRGKLCPNCLNCTDLDVALGRPNCMGTIPSAKASILHEVKPVTSGCFPIMHDRTKIRQLPNLLRGYENIRLSPRNVINAEAAPGGPYIVGTSGSCPNVTNGKGFFATMAWAVPKKNNKTATNPLTVEVPYICTKGEDQITVWGFHSDNEAQMVTLYGDSKPQKFTSSANGVTTHYVSQIGGFPNQTEDEGLPQSGRIVVDYMVQKPGKTGTIVYQRGVLLPQKVWCASGRSKVIKGSLPLIGEADCLHERYGGLNKSKPYYTGEHAKAIGNCPIWVKTPLKLANGTKYRPPAKLLKER
  
Inhibitor
Name:
BDBM5024
Synonyms:
(-)-(1S,2S,3R,4R)-3-[(1S)-1-(Acetylamino)-2-ethylbutyl]-4-{[amino(imino)methyl]amino}-2-hydroxycyclopentanecarboxylic Acid | (1S,2S,3R,4R)-4-carbamimidamido-3-[(1S)-1-acetamido-2-ethylbutyl]-2-hydroxycyclopentane-1-carboxylic acid | BCX-1812
Type:
Small organic molecule
Emp. Form.:
C15H28N4O4
Mol. Mass.:
328.4072
SMILES:
[H][C@](NC(C)=O)(C(CC)CC)[C@@H]1[C@H](O)[C@H](C[C@H]1N=C(N)N)C(O)=O |r|
Structure:
Search PDB for entries with ligand similarity:
Substrate
Name:
BDBM4702
Synonyms:
(2R,4S,5R,6R)-5-acetamido-4-hydroxy-2-[(4-methyl-2-oxo-2H-chromen-7-yl)oxy]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid | 2 -(4-methylumbelliferyl)-alpha-D-acetylneuraminic acid | neuraminidase substrate
Type:
Small organic molecule
Emp. Form.:
C21H25NO11
Mol. Mass.:
467.4233
SMILES:
CC(=O)N[C@@H]1[C@@H](O)C[C@](Oc2ccc3c(C)cc(=O)oc3c2)(O[C@H]1[C@H](O)[C@H](O)CO)C(O)=O |r|
Structure:
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