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Compile Data Set for Download or QSAR

Found 13 hits of ki for monomerid = 50330326   
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


(Influenza B virus (B/Lee/40))
BDBM50330326
PNG
((4S,5R,6R)-5-Acetylamino-4-guanidino-6-((1R,3R)-1,...)
Show SMILES [#6]-[#6](=O)-[#7]-[#6@@H]-1-[#6@H](-[#6]=[#6](-[#8]-[#6@H]-1-[#6@H](-[#8])-[#6@H](-[#8])-[#6]-[#8])-[#6](-[#8])=O)\[#7]=[#6](\[#7])-[#7] |r,c:6|
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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0.100n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of influenza B/Memphis/3/89 neuraminidase


Bioorg Med Chem Lett 18: 1692-5 (2008)


Article DOI: 10.1016/j.bmcl.2008.01.048
BindingDB Entry DOI: 10.7270/Q2WW7JHN
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Neuraminidase


(Influenza A virus)
BDBM50330326
PNG
((4S,5R,6R)-5-Acetylamino-4-guanidino-6-((1R,3R)-1,...)
Show SMILES [#6]-[#6](=O)-[#7]-[#6@@H]-1-[#6@H](-[#6]=[#6](-[#8]-[#6@H]-1-[#6@H](-[#8])-[#6@H](-[#8])-[#6]-[#8])-[#6](-[#8])=O)\[#7]=[#6](\[#7])-[#7] |r,c:6|
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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0.160n/an/an/an/an/an/an/an/a



Simon Fraser University

Curated by ChEMBL


Assay Description
Inhibition of influenza A nuraminidase N1


J Med Chem 53: 7377-91 (2010)


Article DOI: 10.1021/jm100822f
BindingDB Entry DOI: 10.7270/Q2S75K5B
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Neuraminidase


(Influenza A virus)
BDBM50330326
PNG
((4S,5R,6R)-5-Acetylamino-4-guanidino-6-((1R,3R)-1,...)
Show SMILES [#6]-[#6](=O)-[#7]-[#6@@H]-1-[#6@H](-[#6]=[#6](-[#8]-[#6@H]-1-[#6@H](-[#8])-[#6@H](-[#8])-[#6]-[#8])-[#6](-[#8])=O)\[#7]=[#6](\[#7])-[#7] |r,c:6|
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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0.400n/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
3D
3D Structure (crystal)
Neuraminidase


(Influenza A virus)
BDBM50330326
PNG
((4S,5R,6R)-5-Acetylamino-4-guanidino-6-((1R,3R)-1,...)
Show SMILES [#6]-[#6](=O)-[#7]-[#6@@H]-1-[#6@H](-[#6]=[#6](-[#8]-[#6@H]-1-[#6@H](-[#8])-[#6@H](-[#8])-[#6]-[#8])-[#6](-[#8])=O)\[#7]=[#6](\[#7])-[#7] |r,c:6|
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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0.5n/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
3D
3D Structure (crystal)
Neuraminidase


(Influenza A virus)
BDBM50330326
PNG
((4S,5R,6R)-5-Acetylamino-4-guanidino-6-((1R,3R)-1,...)
Show SMILES [#6]-[#6](=O)-[#7]-[#6@@H]-1-[#6@H](-[#6]=[#6](-[#8]-[#6@H]-1-[#6@H](-[#8])-[#6@H](-[#8])-[#6]-[#8])-[#6](-[#8])=O)\[#7]=[#6](\[#7])-[#7] |r,c:6|
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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0.5n/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
3D
3D Structure (crystal)
Neuraminidase


(Influenza A virus)
BDBM50330326
PNG
((4S,5R,6R)-5-Acetylamino-4-guanidino-6-((1R,3R)-1,...)
Show SMILES [#6]-[#6](=O)-[#7]-[#6@@H]-1-[#6@H](-[#6]=[#6](-[#8]-[#6@H]-1-[#6@H](-[#8])-[#6@H](-[#8])-[#6]-[#8])-[#6](-[#8])=O)\[#7]=[#6](\[#7])-[#7] |r,c:6|
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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1n/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
3D
3D Structure (crystal)
Sialidase-3


(Homo sapiens (Human))
BDBM50330326
PNG
((4S,5R,6R)-5-Acetylamino-4-guanidino-6-((1R,3R)-1,...)
Show SMILES [#6]-[#6](=O)-[#7]-[#6@@H]-1-[#6@H](-[#6]=[#6](-[#8]-[#6@H]-1-[#6@H](-[#8])-[#6@H](-[#8])-[#6]-[#8])-[#6](-[#8])=O)\[#7]=[#6](\[#7])-[#7] |r,c:6|
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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620n/an/an/an/an/an/an/an/a



University of Alberta

Curated by ChEMBL


Assay Description
Inhibition of MBP-fused recombinant human neuraminidase 3 expressed in Escherichia coli using 4MU-NANA as substrate preincubated for 15 mins followed...


Bioorg Med Chem 26: 5349-5358 (2018)


Article DOI: 10.1016/j.bmc.2018.05.035
BindingDB Entry DOI: 10.7270/Q29W0J57
More data for this
Ligand-Target Pair
Sialidase-3


(Homo sapiens (Human))
BDBM50330326
PNG
((4S,5R,6R)-5-Acetylamino-4-guanidino-6-((1R,3R)-1,...)
Show SMILES [#6]-[#6](=O)-[#7]-[#6@@H]-1-[#6@H](-[#6]=[#6](-[#8]-[#6@H]-1-[#6@H](-[#8])-[#6@H](-[#8])-[#6]-[#8])-[#6](-[#8])=O)\[#7]=[#6](\[#7])-[#7] |r,c:6|
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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620n/an/an/an/an/an/an/an/a



University of Alberta

Curated by ChEMBL


Assay Description
Inhibition of human N-terminal MBP-fused NEU3 expressed in Escherichia coli using 4MU-NANA as substrate preincubated for 15 mins followed by substrat...


J Med Chem 61: 1990-2008 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01574
BindingDB Entry DOI: 10.7270/Q2XS5XV6
More data for this
Ligand-Target Pair
Sialidase-2


(Homo sapiens (Human))
BDBM50330326
PNG
((4S,5R,6R)-5-Acetylamino-4-guanidino-6-((1R,3R)-1,...)
Show SMILES [#6]-[#6](=O)-[#7]-[#6@@H]-1-[#6@H](-[#6]=[#6](-[#8]-[#6@H]-1-[#6@H](-[#8])-[#6@H](-[#8])-[#6]-[#8])-[#6](-[#8])=O)\[#7]=[#6](\[#7])-[#7] |r,c:6|
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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5.70E+3n/an/an/an/an/an/an/an/a



University of Alberta

Curated by ChEMBL


Assay Description
Inhibition of human N-terminal MBP-fused NEU2 expressed in Escherichia coli using 4MU-NANA as substrate preincubated for 15 mins followed by substrat...


J Med Chem 61: 1990-2008 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01574
BindingDB Entry DOI: 10.7270/Q2XS5XV6
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Sialidase-2


(Homo sapiens (Human))
BDBM50330326
PNG
((4S,5R,6R)-5-Acetylamino-4-guanidino-6-((1R,3R)-1,...)
Show SMILES [#6]-[#6](=O)-[#7]-[#6@@H]-1-[#6@H](-[#6]=[#6](-[#8]-[#6@H]-1-[#6@H](-[#8])-[#6@H](-[#8])-[#6]-[#8])-[#6](-[#8])=O)\[#7]=[#6](\[#7])-[#7] |r,c:6|
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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5.70E+3n/an/an/an/an/an/an/an/a



University of Alberta

Curated by ChEMBL


Assay Description
Inhibition of MBP-fused recombinant human neuraminidase 2 expressed in Escherichia coli using 4MU-NANA as substrate preincubated for 15 mins followed...


Bioorg Med Chem 26: 5349-5358 (2018)


Article DOI: 10.1016/j.bmc.2018.05.035
BindingDB Entry DOI: 10.7270/Q29W0J57
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Sialidase-2


(Homo sapiens (Human))
BDBM50330326
PNG
((4S,5R,6R)-5-Acetylamino-4-guanidino-6-((1R,3R)-1,...)
Show SMILES [#6]-[#6](=O)-[#7]-[#6@@H]-1-[#6@H](-[#6]=[#6](-[#8]-[#6@H]-1-[#6@H](-[#8])-[#6@H](-[#8])-[#6]-[#8])-[#6](-[#8])=O)\[#7]=[#6](\[#7])-[#7] |r,c:6|
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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1.70E+4n/an/an/an/an/an/an/an/a



PF-IMSS-KEK-SBRC, Ibaraki 305-0801, Japan.

Curated by ChEMBL


Assay Description
Inhibition of human neuraminidase 2


J Med Chem 53: 2998-3002 (2010)


Article DOI: 10.1021/jm100078r
BindingDB Entry DOI: 10.7270/Q2N58NBM
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Sialidase-4


(Homo sapiens (Human))
BDBM50330326
PNG
((4S,5R,6R)-5-Acetylamino-4-guanidino-6-((1R,3R)-1,...)
Show SMILES [#6]-[#6](=O)-[#7]-[#6@@H]-1-[#6@H](-[#6]=[#6](-[#8]-[#6@H]-1-[#6@H](-[#8])-[#6@H](-[#8])-[#6]-[#8])-[#6](-[#8])=O)\[#7]=[#6](\[#7])-[#7] |r,c:6|
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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2.60E+4n/an/an/an/an/an/an/an/a



University of Alberta

Curated by ChEMBL


Assay Description
Inhibition of MBP-fused recombinant human neuraminidase 4 expressed in Escherichia coli using 4MU-NANA as substrate preincubated for 15 mins followed...


Bioorg Med Chem 26: 5349-5358 (2018)


Article DOI: 10.1016/j.bmc.2018.05.035
BindingDB Entry DOI: 10.7270/Q29W0J57
More data for this
Ligand-Target Pair
Sialidase-4


(Homo sapiens (Human))
BDBM50330326
PNG
((4S,5R,6R)-5-Acetylamino-4-guanidino-6-((1R,3R)-1,...)
Show SMILES [#6]-[#6](=O)-[#7]-[#6@@H]-1-[#6@H](-[#6]=[#6](-[#8]-[#6@H]-1-[#6@H](-[#8])-[#6@H](-[#8])-[#6]-[#8])-[#6](-[#8])=O)\[#7]=[#6](\[#7])-[#7] |r,c:6|
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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2.60E+4n/an/an/an/an/an/an/an/a



University of Alberta

Curated by ChEMBL


Assay Description
Inhibition of human N-terminal MBP-fused NEU4 expressed in Escherichia coli using 4MU-NANA as substrate preincubated for 15 mins followed by substrat...


J Med Chem 61: 1990-2008 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01574
BindingDB Entry DOI: 10.7270/Q2XS5XV6
More data for this
Ligand-Target Pair