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Compile Data Set for Download or QSAR

Found 11 hits Enz. Inhib. hit(s) with Target = 'Sialidase-2' and Ligand = 'BDBM50330326'   
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
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-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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n/an/a 3.90E+3n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01612
BindingDB Entry DOI: 10.7270/Q21J9FT0
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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n/an/a 5.30E+3n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01612
BindingDB Entry DOI: 10.7270/Q21J9FT0
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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n/an/a 7.80E+3n/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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n/an/a 7.80E+3n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01612
BindingDB Entry DOI: 10.7270/Q21J9FT0
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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n/an/a 7.80E+3n/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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n/an/a 1.53E+4n/an/an/an/an/an/a



Thammasat University

Curated by ChEMBL


Assay Description
Inhibition of human Neu2 expressed in HEK293T cells using 4MU-Neu5Ac as substrate incubated for 30 mins by HPLC analysis


J Med Chem 59: 4563-77 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01863
BindingDB Entry DOI: 10.7270/Q2QN68QP
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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n/an/a 1.60E+4n/an/an/an/an/an/a



University of Alberta

Curated by ChEMBL


Assay Description
Inhibition of human NEU2 using 4MU-NeuAc as substrate after 15 to 30 mins by fluorimetric analysis


ACS Med Chem Lett 4: 532-7 (2013)


Article DOI: 10.1021/ml400080t
BindingDB Entry DOI: 10.7270/Q25H7HNQ
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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n/an/a 1.64E+4n/an/an/an/an/an/a



Miyagi Cancer Center Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human NEU2 expressed in HEK293 cells by fluorometric high-performance liquid chromatography 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
3D
3D Structure (crystal)