Reaction Details Report a problem with these data
Target
Hemagglutinin
Ligand
BDBM5017
Substrate
BDBM4702
Meas. Tech.
Neuraminidase Inhibition Assay
pH
6.5±n/a
Temperature
310.15±n/a K
IC50
26700±400 nM
Citation
 Chand, P; Kotian, PL; Dehghani, A; El-Kattan, Y; Lin, TH; Hutchison, TL; Babu, YS; Bantia, S; Elliott, AJ; Montgomery, 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:
BDBM5017
Synonyms:
(1R,3R,4S)-3-(Acetylamino-methyl)-4-guanidino-cyclopentanecarboxylic acid | (1R,3S,4R)-3-carbamimidamido-4-(acetamidomethyl)cyclopentane-1-carboxylic acid | 3-(Acetylamino-methyl)-4-guanidino-cyclopentanecarboxylic acid | CHEMBL118070 | Cyclopentane Derivative 12
Type:
Small organic molecule
Emp. Form.:
C10H18N4O3
Mol. Mass.:
242.2749
SMILES:
[#6]-[#6](=O)-[#7]-[#6]-[#6@H]-1-[#6]-[#6@H](-[#6]-[#6@@H]-1\[#7]=[#6](\[#7])-[#7])-[#6](-[#8])=O |r|
Structure:
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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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