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PDB code 3CL0

Compile Data Set for Download or QSAR

Identical Ligands in BindingDB

Found 31 hits Enzyme Inhibition Constant Data   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Neuraminidase

  (382/385 > 99%)
(Influenza A virus)
BDBM4994
PNG
((3R,4R,5S)-5-amino-4-acetamido-3-(pentan-3-yloxy)c...)
Show SMILES CCC(CC)O[C@@H]1C=C(C[C@H](N)[C@H]1NC(C)=O)C(O)=O
Show InChI InChI=1/C14H24N2O4/c1-4-10(5-2)20-12-7-9(14(18)19)6-11(15)13(12)16-8(3)17/h7,10-13H,4-6,15H2,1-3H3,(H,16,17)(H,18,19)/t11-,12+,13+/s2
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0.100n/an/an/an/an/an/an/an/a



St. Jude Children's Research Hospital

Curated by ChEMBL


Assay Description
Inhibition of Influenza A virus (A/Thailand/1(KAN-1)/2004(H5N1)) neuraminidase by by Michaelis Menten equation analysis


Antimicrob Agents Chemother 53: 3088-96 (2009)


Article DOI: 10.1128/AAC.01667-08
BindingDB Entry DOI: 10.7270/Q2VM4CHC
More data for this
Ligand-Target Pair
Neuraminidase

  (372/385 = 97%)
(Influenza A virus)
BDBM4994
PNG
((3R,4R,5S)-5-amino-4-acetamido-3-(pentan-3-yloxy)c...)
Show SMILES CCC(CC)O[C@@H]1C=C(C[C@H](N)[C@H]1NC(C)=O)C(O)=O
Show InChI InChI=1/C14H24N2O4/c1-4-10(5-2)20-12-7-9(14(18)19)6-11(15)13(12)16-8(3)17/h7,10-13H,4-6,15H2,1-3H3,(H,16,17)(H,18,19)/t11-,12+,13+/s2
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1.10n/an/an/an/an/an/an/an/a



St. Jude Children's Research Hospital

Curated by ChEMBL


Assay Description
Inhibition of Influenza A virus (A/duck/Laos/25/2006(H5N1)) neuraminidase by Michaelis Menten equation analysis


Antimicrob Agents Chemother 53: 3088-96 (2009)


Article DOI: 10.1128/AAC.01667-08
BindingDB Entry DOI: 10.7270/Q2VM4CHC
More data for this
Ligand-Target Pair
Neuraminidase

  (373/385 = 97%)
(Influenza A virus)
BDBM4994
PNG
((3R,4R,5S)-5-amino-4-acetamido-3-(pentan-3-yloxy)c...)
Show SMILES CCC(CC)O[C@@H]1C=C(C[C@H](N)[C@H]1NC(C)=O)C(O)=O
Show InChI InChI=1/C14H24N2O4/c1-4-10(5-2)20-12-7-9(14(18)19)6-11(15)13(12)16-8(3)17/h7,10-13H,4-6,15H2,1-3H3,(H,16,17)(H,18,19)/t11-,12+,13+/s2
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4.90n/an/an/an/an/an/an/an/a



St. Jude Children's Research Hospital

Curated by ChEMBL


Assay Description
Inhibition of Influenza A virus (A/chicken/Yogjakarta/BBVet-IX/2004(H5N1)) neuraminidase by Michaelis Menten equation analysis


Antimicrob Agents Chemother 53: 3088-96 (2009)


Article DOI: 10.1128/AAC.01667-08
BindingDB Entry DOI: 10.7270/Q2VM4CHC
More data for this
Ligand-Target Pair
Neuraminidase

  (376/385 = 98%)
(Influenza A virus)
BDBM4994
PNG
((3R,4R,5S)-5-amino-4-acetamido-3-(pentan-3-yloxy)c...)
Show SMILES CCC(CC)O[C@@H]1C=C(C[C@H](N)[C@H]1NC(C)=O)C(O)=O
Show InChI InChI=1/C14H24N2O4/c1-4-10(5-2)20-12-7-9(14(18)19)6-11(15)13(12)16-8(3)17/h7,10-13H,4-6,15H2,1-3H3,(H,16,17)(H,18,19)/t11-,12+,13+/s2
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7.90n/an/an/an/an/an/an/an/a



St. Jude Children's Research Hospital

Curated by ChEMBL


Assay Description
Inhibition of Influenza A virus (A/Turkey/651242/2006(H5N1)) neuraminidase by Michaelis Menten equation analysis


Antimicrob Agents Chemother 53: 3088-96 (2009)


Article DOI: 10.1128/AAC.01667-08
BindingDB Entry DOI: 10.7270/Q2VM4CHC
More data for this
Ligand-Target Pair
Neuraminidase

  (372/385 = 97%)
(Influenza A virus)
BDBM4994
PNG
((3R,4R,5S)-5-amino-4-acetamido-3-(pentan-3-yloxy)c...)
Show SMILES CCC(CC)O[C@@H]1C=C(C[C@H](N)[C@H]1NC(C)=O)C(O)=O
Show InChI InChI=1/C14H24N2O4/c1-4-10(5-2)20-12-7-9(14(18)19)6-11(15)13(12)16-8(3)17/h7,10-13H,4-6,15H2,1-3H3,(H,16,17)(H,18,19)/t11-,12+,13+/s2
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n/an/a 0.100n/an/an/an/an/an/a



St. Jude Children's Research Hospital

Curated by ChEMBL


Assay Description
Inhibition of Influenza A virus (A/duck/Laos/25/2006(H5N1)) neuraminidase isolated from virus-infected BALB/c mouse by fluorometric assay


Antimicrob Agents Chemother 53: 3088-96 (2009)


Article DOI: 10.1128/AAC.01667-08
BindingDB Entry DOI: 10.7270/Q2VM4CHC
More data for this
Ligand-Target Pair
Neuraminidase

  (372/385 = 97%)
(Influenza A virus)
BDBM4994
PNG
((3R,4R,5S)-5-amino-4-acetamido-3-(pentan-3-yloxy)c...)
Show SMILES CCC(CC)O[C@@H]1C=C(C[C@H](N)[C@H]1NC(C)=O)C(O)=O
Show InChI InChI=1/C14H24N2O4/c1-4-10(5-2)20-12-7-9(14(18)19)6-11(15)13(12)16-8(3)17/h7,10-13H,4-6,15H2,1-3H3,(H,16,17)(H,18,19)/t11-,12+,13+/s2
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n/an/a 0.100n/an/an/an/an/an/a



St. Jude Children's Research Hospital

Curated by ChEMBL


Assay Description
Inhibition of Influenza A virus (A/duck/Laos/25/2006(H5N1)) neuraminidase by fluorometric assay


Antimicrob Agents Chemother 53: 3088-96 (2009)


Article DOI: 10.1128/AAC.01667-08
BindingDB Entry DOI: 10.7270/Q2VM4CHC
More data for this
Ligand-Target Pair
Neuraminidase

  (382/385 > 99%)
(Influenza A virus)
BDBM4994
PNG
((3R,4R,5S)-5-amino-4-acetamido-3-(pentan-3-yloxy)c...)
Show SMILES CCC(CC)O[C@@H]1C=C(C[C@H](N)[C@H]1NC(C)=O)C(O)=O
Show InChI InChI=1/C14H24N2O4/c1-4-10(5-2)20-12-7-9(14(18)19)6-11(15)13(12)16-8(3)17/h7,10-13H,4-6,15H2,1-3H3,(H,16,17)(H,18,19)/t11-,12+,13+/s2
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n/an/a 0.200n/an/an/an/an/an/a



St. Jude Children's Research Hospital

Curated by ChEMBL


Assay Description
Inhibition of Influenza A virus (A/Thailand/1(KAN-1)/2004(H5N1)) neuraminidase isolated from virus-infected BALB/c mouse by fluorometric assay


Antimicrob Agents Chemother 53: 3088-96 (2009)


Article DOI: 10.1128/AAC.01667-08
BindingDB Entry DOI: 10.7270/Q2VM4CHC
More data for this
Ligand-Target Pair
Neuraminidase

  (382/385 > 99%)
(Influenza A virus)
BDBM4994
PNG
((3R,4R,5S)-5-amino-4-acetamido-3-(pentan-3-yloxy)c...)
Show SMILES CCC(CC)O[C@@H]1C=C(C[C@H](N)[C@H]1NC(C)=O)C(O)=O
Show InChI InChI=1/C14H24N2O4/c1-4-10(5-2)20-12-7-9(14(18)19)6-11(15)13(12)16-8(3)17/h7,10-13H,4-6,15H2,1-3H3,(H,16,17)(H,18,19)/t11-,12+,13+/s2
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n/an/a 0.300n/an/an/an/an/an/a



St. Jude Children's Research Hospital

Curated by ChEMBL


Assay Description
Inhibition of Influenza A virus (A/Thailand/1(KAN-1)/2004(H5N1)) neuraminidase by fluorometric assay


Antimicrob Agents Chemother 53: 3088-96 (2009)


Article DOI: 10.1128/AAC.01667-08
BindingDB Entry DOI: 10.7270/Q2VM4CHC
More data for this
Ligand-Target Pair
Neuraminidase

  (331/385 = 86%)
(Influenza A virus)
BDBM4994
PNG
((3R,4R,5S)-5-amino-4-acetamido-3-(pentan-3-yloxy)c...)
Show SMILES CCC(CC)O[C@@H]1C=C(C[C@H](N)[C@H]1NC(C)=O)C(O)=O
Show InChI InChI=1/C14H24N2O4/c1-4-10(5-2)20-12-7-9(14(18)19)6-11(15)13(12)16-8(3)17/h7,10-13H,4-6,15H2,1-3H3,(H,16,17)(H,18,19)/t11-,12+,13+/s2
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n/an/a 0.400n/an/an/an/an/an/a



National Taiwan University

Curated by ChEMBL


Assay Description
Inhibition of oseltamivir-resistant Influenza A virus A/WSN/1933(H1N1) recombinant wild type neuraminidase transfected in HEK293 cells using MUNANA a...


J Med Chem 59: 5297-310 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00029
BindingDB Entry DOI: 10.7270/Q27M09VX
More data for this
Ligand-Target Pair
Neuraminidase

  (331/385 = 86%)
(Influenza A virus)
BDBM4994
PNG
((3R,4R,5S)-5-amino-4-acetamido-3-(pentan-3-yloxy)c...)
Show SMILES CCC(CC)O[C@@H]1C=C(C[C@H](N)[C@H]1NC(C)=O)C(O)=O
Show InChI InChI=1/C14H24N2O4/c1-4-10(5-2)20-12-7-9(14(18)19)6-11(15)13(12)16-8(3)17/h7,10-13H,4-6,15H2,1-3H3,(H,16,17)(H,18,19)/t11-,12+,13+/s2
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n/an/a 0.600n/an/an/an/an/an/a



National Taiwan University

Curated by ChEMBL


Assay Description
Inhibition of Influenza A virus A/Brisbane/10/2007(H3N2) recombinant wild type neuraminidase transfected in HEK293 cells using MUNANA as substrate as...


J Med Chem 59: 5297-310 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00029
BindingDB Entry DOI: 10.7270/Q27M09VX
More data for this
Ligand-Target Pair
Neuraminidase

  (382/385 > 99%)
(Influenza A virus)
BDBM4994
PNG
((3R,4R,5S)-5-amino-4-acetamido-3-(pentan-3-yloxy)c...)
Show SMILES CCC(CC)O[C@@H]1C=C(C[C@H](N)[C@H]1NC(C)=O)C(O)=O
Show InChI InChI=1/C14H24N2O4/c1-4-10(5-2)20-12-7-9(14(18)19)6-11(15)13(12)16-8(3)17/h7,10-13H,4-6,15H2,1-3H3,(H,16,17)(H,18,19)/t11-,12+,13+/s2
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n/an/a 0.730n/an/an/an/an/an/a



The Genomics Research Center

Curated by ChEMBL


Assay Description
Inhibition of Influenza A virus (A/reassortant/NIBRG-14(Viet Nam/1194/2004 x Puerto Rico/8/1934)(H5N1)) neuraminidase in virus-infected allantoic flu...


J Med Chem 55: 8657-70 (2012)


Article DOI: 10.1021/jm3008486
BindingDB Entry DOI: 10.7270/Q2B27WFN
More data for this
Ligand-Target Pair
Neuraminidase

  (331/385 = 86%)
(Influenza A virus)
BDBM4994
PNG
((3R,4R,5S)-5-amino-4-acetamido-3-(pentan-3-yloxy)c...)
Show SMILES CCC(CC)O[C@@H]1C=C(C[C@H](N)[C@H]1NC(C)=O)C(O)=O
Show InChI InChI=1/C14H24N2O4/c1-4-10(5-2)20-12-7-9(14(18)19)6-11(15)13(12)16-8(3)17/h7,10-13H,4-6,15H2,1-3H3,(H,16,17)(H,18,19)/t11-,12+,13+/s2
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n/an/a 0.900n/an/an/an/an/an/a



National Taiwan University

Curated by ChEMBL


Assay Description
Inhibition of oseltamivir-resistant Influenza A virus A/Vietnam/1194/2004(H5N1) recombinant wild type neuraminidase transfected in HEK293 cells using...


J Med Chem 59: 5297-310 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00029
BindingDB Entry DOI: 10.7270/Q27M09VX
More data for this
Ligand-Target Pair
Neuraminidase A

  (339/385 = 88%)
(Influenza A virus (A/Puerto Rico/8/34/Mount Sinai(...)
BDBM4994
PNG
((3R,4R,5S)-5-amino-4-acetamido-3-(pentan-3-yloxy)c...)
Show SMILES CCC(CC)O[C@@H]1C=C(C[C@H](N)[C@H]1NC(C)=O)C(O)=O
Show InChI InChI=1/C14H24N2O4/c1-4-10(5-2)20-12-7-9(14(18)19)6-11(15)13(12)16-8(3)17/h7,10-13H,4-6,15H2,1-3H3,(H,16,17)(H,18,19)/t11-,12+,13+/s2
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n/an/a 1n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of neuraminidase of influenza A/PR/8/34(H1N1)


Bioorg Med Chem Lett 7: 1837-1842 (1997)


Article DOI: 10.1016/S0960-894X(97)00333-8
BindingDB Entry DOI: 10.7270/Q2DN45JN
More data for this
Ligand-Target Pair
Neuraminidase

  (331/385 = 86%)
(Influenza A virus)
BDBM4994
PNG
((3R,4R,5S)-5-amino-4-acetamido-3-(pentan-3-yloxy)c...)
Show SMILES CCC(CC)O[C@@H]1C=C(C[C@H](N)[C@H]1NC(C)=O)C(O)=O
Show InChI InChI=1/C14H24N2O4/c1-4-10(5-2)20-12-7-9(14(18)19)6-11(15)13(12)16-8(3)17/h7,10-13H,4-6,15H2,1-3H3,(H,16,17)(H,18,19)/t11-,12+,13+/s2
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n/an/a 1n/an/an/an/an/an/a



National Taiwan University

Curated by ChEMBL


Assay Description
Inhibition of Influenza A virus A/Shanghai/01/2014(H7N9) recombinant wild type neuraminidase transfected in HEK293 cells using MUNANA as substrate as...


J Med Chem 59: 5297-310 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00029
BindingDB Entry DOI: 10.7270/Q27M09VX
More data for this
Ligand-Target Pair
Neuraminidase A

  (339/385 = 88%)
(Influenza A virus (A/Puerto Rico/8/34/Mount Sinai(...)
BDBM4994
PNG
((3R,4R,5S)-5-amino-4-acetamido-3-(pentan-3-yloxy)c...)
Show SMILES CCC(CC)O[C@@H]1C=C(C[C@H](N)[C@H]1NC(C)=O)C(O)=O
Show InChI InChI=1/C14H24N2O4/c1-4-10(5-2)20-12-7-9(14(18)19)6-11(15)13(12)16-8(3)17/h7,10-13H,4-6,15H2,1-3H3,(H,16,17)(H,18,19)/t11-,12+,13+/s2
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n/an/a 1n/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 9: 2811-4 (1999)


Article DOI: 10.1016/s0960-894x(99)00479-5
BindingDB Entry DOI: 10.7270/Q26H4FMM
More data for this
Ligand-Target Pair
Neuraminidase A

  (339/385 = 88%)
(Influenza A virus (A/Puerto Rico/8/34/Mount Sinai(...)
BDBM4994
PNG
((3R,4R,5S)-5-amino-4-acetamido-3-(pentan-3-yloxy)c...)
Show SMILES CCC(CC)O[C@@H]1C=C(C[C@H](N)[C@H]1NC(C)=O)C(O)=O
Show InChI InChI=1/C14H24N2O4/c1-4-10(5-2)20-12-7-9(14(18)19)6-11(15)13(12)16-8(3)17/h7,10-13H,4-6,15H2,1-3H3,(H,16,17)(H,18,19)/t11-,12+,13+/s2
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n/an/a 1n/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 8: 3321-4 (1998)


Article DOI: 10.1016/s0960-894x(98)00587-3
BindingDB Entry DOI: 10.7270/Q2B56GXM
More data for this
Ligand-Target Pair
Neuraminidase A

  (339/385 = 88%)
(Influenza A virus (A/Puerto Rico/8/34/Mount Sinai(...)
BDBM4994
PNG
((3R,4R,5S)-5-amino-4-acetamido-3-(pentan-3-yloxy)c...)
Show SMILES CCC(CC)O[C@@H]1C=C(C[C@H](N)[C@H]1NC(C)=O)C(O)=O
Show InChI InChI=1/C14H24N2O4/c1-4-10(5-2)20-12-7-9(14(18)19)6-11(15)13(12)16-8(3)17/h7,10-13H,4-6,15H2,1-3H3,(H,16,17)(H,18,19)/t11-,12+,13+/s2
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n/an/a 1n/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: 10.1021/jm048989d
BindingDB Entry DOI: 10.7270/Q2FX77MK
More data for this
Ligand-Target Pair
Neuraminidase A

  (339/385 = 88%)
(Influenza A virus (A/Puerto Rico/8/34/Mount Sinai(...)
BDBM4994
PNG
((3R,4R,5S)-5-amino-4-acetamido-3-(pentan-3-yloxy)c...)
Show SMILES CCC(CC)O[C@@H]1C=C(C[C@H](N)[C@H]1NC(C)=O)C(O)=O
Show InChI InChI=1/C14H24N2O4/c1-4-10(5-2)20-12-7-9(14(18)19)6-11(15)13(12)16-8(3)17/h7,10-13H,4-6,15H2,1-3H3,(H,16,17)(H,18,19)/t11-,12+,13+/s2
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PubMed
n/an/a 1n/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 10: 1257-60 (2000)


Article DOI: 10.1016/s0960-894x(00)00214-6
BindingDB Entry DOI: 10.7270/Q22R3PWW
More data for this
Ligand-Target Pair
Neuraminidase A

  (339/385 = 88%)
(Influenza A virus (A/Puerto Rico/8/34/Mount Sinai(...)
BDBM4994
PNG
((3R,4R,5S)-5-amino-4-acetamido-3-(pentan-3-yloxy)c...)
Show SMILES CCC(CC)O[C@@H]1C=C(C[C@H](N)[C@H]1NC(C)=O)C(O)=O
Show InChI InChI=1/C14H24N2O4/c1-4-10(5-2)20-12-7-9(14(18)19)6-11(15)13(12)16-8(3)17/h7,10-13H,4-6,15H2,1-3H3,(H,16,17)(H,18,19)/t11-,12+,13+/s2
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n/an/a 1n/an/an/an/an/an/a



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...


J Med Chem 41: 2451-60 (1998)


Article DOI: 10.1021/jm980162u
BindingDB Entry DOI: 10.7270/Q2MP51GP
More data for this
Ligand-Target Pair
Neuraminidase A

  (339/385 = 88%)
(Influenza A virus (A/Puerto Rico/8/34/Mount Sinai(...)
BDBM4994
PNG
((3R,4R,5S)-5-amino-4-acetamido-3-(pentan-3-yloxy)c...)
Show SMILES CCC(CC)O[C@@H]1C=C(C[C@H](N)[C@H]1NC(C)=O)C(O)=O
Show InChI InChI=1/C14H24N2O4/c1-4-10(5-2)20-12-7-9(14(18)19)6-11(15)13(12)16-8(3)17/h7,10-13H,4-6,15H2,1-3H3,(H,16,17)(H,18,19)/t11-,12+,13+/s2
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n/an/a 1.30n/an/an/an/an/an/a



Sunesis Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Inhibition of influenza A viral enzyme neuraminidase


J Med Chem 47: 3463-82 (2004)


Article DOI: 10.1021/jm040031v
BindingDB Entry DOI: 10.7270/Q2NC61ZJ
More data for this
Ligand-Target Pair
Neuraminidase

  (334/386 = 87%)
(Influenza A virus (strain A/USSR/90/1977 H1N1))
BDBM4994
PNG
((3R,4R,5S)-5-amino-4-acetamido-3-(pentan-3-yloxy)c...)
Show SMILES CCC(CC)O[C@@H]1C=C(C[C@H](N)[C@H]1NC(C)=O)C(O)=O
Show InChI InChI=1/C14H24N2O4/c1-4-10(5-2)20-12-7-9(14(18)19)6-11(15)13(12)16-8(3)17/h7,10-13H,4-6,15H2,1-3H3,(H,16,17)(H,18,19)/t11-,12+,13+/s2
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n/an/a 1.80n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of Influenza A virus A/WSN/1933(H1N1) neuraminidase using 2-(4-methylumbelliferyl)-alpha-D-N-acetylneuraminic acid after 15 mins by fluore...


Bioorg Med Chem 22: 6647-54 (2015)


Article DOI: 10.1016/j.bmc.2014.10.005
BindingDB Entry DOI: 10.7270/Q27D2WR9
More data for this
Ligand-Target Pair
Neuraminidase A

  (339/385 = 88%)
(Influenza A virus (A/Puerto Rico/8/34/Mount Sinai(...)
BDBM4994
PNG
((3R,4R,5S)-5-amino-4-acetamido-3-(pentan-3-yloxy)c...)
Show SMILES CCC(CC)O[C@@H]1C=C(C[C@H](N)[C@H]1NC(C)=O)C(O)=O
Show InChI InChI=1/C14H24N2O4/c1-4-10(5-2)20-12-7-9(14(18)19)6-11(15)13(12)16-8(3)17/h7,10-13H,4-6,15H2,1-3H3,(H,16,17)(H,18,19)/t11-,12+,13+/s2
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n/an/a 2.20n/an/an/an/an/an/a



BioCryst Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
inhibitory concentration required to inhibit neuraminidase enzyme from different strains of influenza A virus


J Med Chem 43: 3482-6 (2000)


Article DOI: 10.1021/jm0002679
BindingDB Entry DOI: 10.7270/Q2Q81DSJ
More data for this
Ligand-Target Pair
Neuraminidase

  (336/385 = 87%)
(Influenza A virus (strain A/Wilson-Smith/1933 H1N1...)
BDBM4994
PNG
((3R,4R,5S)-5-amino-4-acetamido-3-(pentan-3-yloxy)c...)
Show SMILES CCC(CC)O[C@@H]1C=C(C[C@H](N)[C@H]1NC(C)=O)C(O)=O
Show InChI InChI=1/C14H24N2O4/c1-4-10(5-2)20-12-7-9(14(18)19)6-11(15)13(12)16-8(3)17/h7,10-13H,4-6,15H2,1-3H3,(H,16,17)(H,18,19)/t11-,12+,13+/s2
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n/an/a 2.60n/an/an/an/an/an/a



The Genomics Research Center

Curated by ChEMBL


Assay Description
Inhibition of wild type Influenza A virus A/WSN/1933(H1N1) neuraminidase in virus-infected allantoic fluid using 2'-(4-methylumbelliferyl)-alpha-D-N-...


J Med Chem 55: 8657-70 (2012)


Article DOI: 10.1021/jm3008486
BindingDB Entry DOI: 10.7270/Q2B27WFN
More data for this
Ligand-Target Pair
Neuraminidase

  (373/385 = 97%)
(Influenza A virus)
BDBM4994
PNG
((3R,4R,5S)-5-amino-4-acetamido-3-(pentan-3-yloxy)c...)
Show SMILES CCC(CC)O[C@@H]1C=C(C[C@H](N)[C@H]1NC(C)=O)C(O)=O
Show InChI InChI=1/C14H24N2O4/c1-4-10(5-2)20-12-7-9(14(18)19)6-11(15)13(12)16-8(3)17/h7,10-13H,4-6,15H2,1-3H3,(H,16,17)(H,18,19)/t11-,12+,13+/s2
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n/an/a 3.70n/an/an/an/an/an/a



St. Jude Children's Research Hospital

Curated by ChEMBL


Assay Description
Inhibition of Influenza A virus (A/chicken/Yogjakarta/BBVet-IX/2004(H5N1)) neuraminidase isolated from virus-infected BALB/c mouse by fluorometric as...


Antimicrob Agents Chemother 53: 3088-96 (2009)


Article DOI: 10.1128/AAC.01667-08
BindingDB Entry DOI: 10.7270/Q2VM4CHC
More data for this
Ligand-Target Pair
Neuraminidase

  (373/385 = 97%)
(Influenza A virus)
BDBM4994
PNG
((3R,4R,5S)-5-amino-4-acetamido-3-(pentan-3-yloxy)c...)
Show SMILES CCC(CC)O[C@@H]1C=C(C[C@H](N)[C@H]1NC(C)=O)C(O)=O
Show InChI InChI=1/C14H24N2O4/c1-4-10(5-2)20-12-7-9(14(18)19)6-11(15)13(12)16-8(3)17/h7,10-13H,4-6,15H2,1-3H3,(H,16,17)(H,18,19)/t11-,12+,13+/s2
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n/an/a 4.90n/an/an/an/an/an/a



St. Jude Children's Research Hospital

Curated by ChEMBL


Assay Description
Inhibition of Influenza A virus (A/chicken/Yogjakarta/BBVet-IX/2004(H5N1)) neuraminidase by fluorometric assay


Antimicrob Agents Chemother 53: 3088-96 (2009)


Article DOI: 10.1128/AAC.01667-08
BindingDB Entry DOI: 10.7270/Q2VM4CHC
More data for this
Ligand-Target Pair
Neuraminidase A

  (339/385 = 88%)
(Influenza A virus (A/Puerto Rico/8/34/Mount Sinai(...)
BDBM4994
PNG
((3R,4R,5S)-5-amino-4-acetamido-3-(pentan-3-yloxy)c...)
Show SMILES CCC(CC)O[C@@H]1C=C(C[C@H](N)[C@H]1NC(C)=O)C(O)=O
Show InChI InChI=1/C14H24N2O4/c1-4-10(5-2)20-12-7-9(14(18)19)6-11(15)13(12)16-8(3)17/h7,10-13H,4-6,15H2,1-3H3,(H,16,17)(H,18,19)/t11-,12+,13+/s2
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n/an/a 7.10n/an/an/an/an/an/a



Miyagi Cancer Center Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human Influenza A virus A/PR/8/34(H1N1) neuraminidase by fluorometric method using 4MU-NeuAc substrate


Antimicrob Agents Chemother 52: 3484-91 (2008)


Article DOI: 10.1128/AAC.00344-08
BindingDB Entry DOI: 10.7270/Q2BR8T42
More data for this
Ligand-Target Pair
Neuraminidase

  (376/385 = 98%)
(Influenza A virus)
BDBM4994
PNG
((3R,4R,5S)-5-amino-4-acetamido-3-(pentan-3-yloxy)c...)
Show SMILES CCC(CC)O[C@@H]1C=C(C[C@H](N)[C@H]1NC(C)=O)C(O)=O
Show InChI InChI=1/C14H24N2O4/c1-4-10(5-2)20-12-7-9(14(18)19)6-11(15)13(12)16-8(3)17/h7,10-13H,4-6,15H2,1-3H3,(H,16,17)(H,18,19)/t11-,12+,13+/s2
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n/an/a 11n/an/an/an/an/an/a



St. Jude Children's Research Hospital

Curated by ChEMBL


Assay Description
Inhibition of Influenza A virus (A/Turkey/651242/2006(H5N1)) neuraminidase by fluorometric assay


Antimicrob Agents Chemother 53: 3088-96 (2009)


Article DOI: 10.1128/AAC.01667-08
BindingDB Entry DOI: 10.7270/Q2VM4CHC
More data for this
Ligand-Target Pair
Neuraminidase

  (331/385 = 86%)
(Influenza A virus)
BDBM4994
PNG
((3R,4R,5S)-5-amino-4-acetamido-3-(pentan-3-yloxy)c...)
Show SMILES CCC(CC)O[C@@H]1C=C(C[C@H](N)[C@H]1NC(C)=O)C(O)=O
Show InChI InChI=1/C14H24N2O4/c1-4-10(5-2)20-12-7-9(14(18)19)6-11(15)13(12)16-8(3)17/h7,10-13H,4-6,15H2,1-3H3,(H,16,17)(H,18,19)/t11-,12+,13+/s2
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n/an/a 26n/an/an/an/an/an/a



National Taiwan University

Curated by ChEMBL


Assay Description
Inhibition of oseltamivir-resistant Influenza A virus A/Vietnam/1194/2004(H5N1) recombinant neuraminidase H275Y mutant transfected in HEK293 cells us...


J Med Chem 59: 5297-310 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00029
BindingDB Entry DOI: 10.7270/Q27M09VX
More data for this
Ligand-Target Pair
Neuraminidase

  (331/385 = 86%)
(Influenza A virus)
BDBM4994
PNG
((3R,4R,5S)-5-amino-4-acetamido-3-(pentan-3-yloxy)c...)
Show SMILES CCC(CC)O[C@@H]1C=C(C[C@H](N)[C@H]1NC(C)=O)C(O)=O
Show InChI InChI=1/C14H24N2O4/c1-4-10(5-2)20-12-7-9(14(18)19)6-11(15)13(12)16-8(3)17/h7,10-13H,4-6,15H2,1-3H3,(H,16,17)(H,18,19)/t11-,12+,13+/s2
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n/an/a 49n/an/an/an/an/an/a



National Taiwan University

Curated by ChEMBL


Assay Description
Inhibition of Influenza A virus A/WSN/1933(H1N1) recombinant neuraminidase H275Y mutant transfected in HEK293 cells using MUNANA as substrate assesse...


J Med Chem 59: 5297-310 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00029
BindingDB Entry DOI: 10.7270/Q27M09VX
More data for this
Ligand-Target Pair
Neuraminidase

  (331/385 = 86%)
(Influenza A virus)
BDBM4994
PNG
((3R,4R,5S)-5-amino-4-acetamido-3-(pentan-3-yloxy)c...)
Show SMILES CCC(CC)O[C@@H]1C=C(C[C@H](N)[C@H]1NC(C)=O)C(O)=O
Show InChI InChI=1/C14H24N2O4/c1-4-10(5-2)20-12-7-9(14(18)19)6-11(15)13(12)16-8(3)17/h7,10-13H,4-6,15H2,1-3H3,(H,16,17)(H,18,19)/t11-,12+,13+/s2
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n/an/a 4.37E+3n/an/an/an/an/an/a



National Taiwan University

Curated by ChEMBL


Assay Description
Inhibition of Influenza A virus A/Brisbane/10/2007(H3N2) recombinant neuraminidase R292K mutant transfected in HEK293 cells using MUNANA as substrate...


J Med Chem 59: 5297-310 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00029
BindingDB Entry DOI: 10.7270/Q27M09VX
More data for this
Ligand-Target Pair
Neuraminidase

  (331/385 = 86%)
(Influenza A virus)
BDBM4994
PNG
((3R,4R,5S)-5-amino-4-acetamido-3-(pentan-3-yloxy)c...)
Show SMILES CCC(CC)O[C@@H]1C=C(C[C@H](N)[C@H]1NC(C)=O)C(O)=O
Show InChI InChI=1/C14H24N2O4/c1-4-10(5-2)20-12-7-9(14(18)19)6-11(15)13(12)16-8(3)17/h7,10-13H,4-6,15H2,1-3H3,(H,16,17)(H,18,19)/t11-,12+,13+/s2
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n/an/a>8.30E+4n/an/an/an/an/an/a



National Taiwan University

Curated by ChEMBL


Assay Description
Inhibition of Influenza A virus A/Brisbane/10/2007(H3N2) recombinant neuraminidase E119A mutant transfected in HEK293 cells using MUNANA as substrate...


J Med Chem 59: 5297-310 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00029
BindingDB Entry DOI: 10.7270/Q27M09VX
More data for this
Ligand-Target Pair

Search BindingMOAD for More Affinity Data:

* indicates data uncertainty>20%
* 0.9 Tanimoto similarity
Identities from BLAST output