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Compile Data Set for Download or QSAR

Found 3 hits Enz. Inhib. hit(s) with Target = 'Neuraminidase A' and Ligand = 'BDBM4934'   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Neuraminidase A


(Influenza A virus (A/Shangdong/9/93(H3N2)))
BDBM4934
PNG
((2R,3R,4S)-4-carbamimidamido-3-acetamido-2-[(1R,2R...)
Show SMILES CC(=O)N[C@@H]1[C@H](C=C(O[C@H]1[C@H](O)[C@H](O)CO)C(O)=O)N=C(N)N
Show InChI InChI=1S/C12H20N4O7/c1-4(18)15-8-5(16-12(13)14)2-7(11(21)22)23-10(8)9(20)6(19)3-17/h2,5-6,8-10,17,19-20H,3H2,1H3,(H,15,18)(H,21,22)(H4,13,14,16)/t5-,6+,8+,9+,10+/m0/s1
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Article
1 -53.4 5n/an/an/an/a6.537



Gilead Sciences Inc



Assay Description
A standard fluorimetric assay was used to measure influenza virus neuraminidase activity. The substrate 2 -(4-methylumbelliferyl)-alpha-D-acetylneura...


Bioorg Med Chem Lett 7: 1837-42 (1997)


Article DOI: 10.1016/S0960-894X(97)00333-8
BindingDB Entry DOI: 10.7270/Q2FX77MK
More data for this
Ligand-Target Pair
Neuraminidase A


(Influenza A virus (A/Singapore/1/57(H2N2)))
BDBM4934
PNG
((2R,3R,4S)-4-carbamimidamido-3-acetamido-2-[(1R,2R...)
Show SMILES CC(=O)N[C@@H]1[C@H](C=C(O[C@H]1[C@H](O)[C@H](O)CO)C(O)=O)N=C(N)N
Show InChI InChI=1S/C12H20N4O7/c1-4(18)15-8-5(16-12(13)14)2-7(11(21)22)23-10(8)9(20)6(19)3-17/h2,5-6,8-10,17,19-20H,3H2,1H3,(H,15,18)(H,21,22)(H4,13,14,16)/t5-,6+,8+,9+,10+/m0/s1
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PubMed
n/an/a 2n/an/an/an/a6.537



BioCryst Pharmaceuticals Inc



Assay Description
A standard fluorimetric assay was used to measure influenza virus neuraminidase activity. The substrate 2 -(4-methylumbelliferyl)-alpha-D-acetylneura...


J Med Chem 44: 4379-92 (2001)


Article DOI: 10.1021/jm010277p
BindingDB Entry DOI: 10.7270/Q2GX48RZ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Neuraminidase A


(Influenza A virus (A/Singapore/1/57(H2N2)))
BDBM4934
PNG
((2R,3R,4S)-4-carbamimidamido-3-acetamido-2-[(1R,2R...)
Show SMILES CC(=O)N[C@@H]1[C@H](C=C(O[C@H]1[C@H](O)[C@H](O)CO)C(O)=O)N=C(N)N
Show InChI InChI=1S/C12H20N4O7/c1-4(18)15-8-5(16-12(13)14)2-7(11(21)22)23-10(8)9(20)6(19)3-17/h2,5-6,8-10,17,19-20H,3H2,1H3,(H,15,18)(H,21,22)(H4,13,14,16)/t5-,6+,8+,9+,10+/m0/s1
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PDB
Article
PubMed
n/an/a 5n/an/an/an/a6.537



Glaxo Wellcome Research and Development Limited



Assay Description
A standard fluorimetric assay was used to measure influenza virus neuraminidase activity. The substrate 2 -(4-methylumbelliferyl)-alpha-D-acetylneura...


J Med Chem 41: 787-97 (1998)


Article DOI: 10.1021/jm970374b
BindingDB Entry DOI: 10.7270/Q2RF5S7G
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)