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PDB code 3TIC

Compile Data Set for Download or QSAR

Identical Ligands in BindingDB

Found 5 hits Enzyme Inhibition Constant Data   
Target
(Institution)
LigandTarget
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 A

  (452/469 = 96%)
(Influenza A virus (A/Singapore/1/57(H2N2)))
BDBM4934
PNG
((2R,3R,4S)-4-carbamimidamido-3-acetamido-2-[(1R,2R...)
Show SMILES [H][C@]1([#8]-[#6](=[#6]-[#6@H](\[#7]=[#6](/[#7])-[#7])-[#6@H]1-[#7]-[#6](-[#6])=O)-[#6](-[#8])=O)[#6@H](-[#8])-[#6@H](-[#8])-[#6]-[#8] |r,c:3|
Show InChI InChI=1/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+/s2
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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)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Neuraminidase

  (451/469 = 96%)
(Influenza A virus (strain A/Aichi/2/1968 H3N2))
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=1/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+/s2
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n/an/a 2.66n/an/an/an/an/an/a



Miyagi Cancer Center Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human influenza A virus A/Aichi/2/1968(H3N2) neuraminidase by fluorometric method using 4MU-NeuAc substrate


Antimicrob Agents Chemother 52: 3484-91 (2008)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Neuraminidase A

  (452/469 = 96%)
(Influenza A virus (A/Singapore/1/57(H2N2)))
BDBM4934
PNG
((2R,3R,4S)-4-carbamimidamido-3-acetamido-2-[(1R,2R...)
Show SMILES [H][C@]1([#8]-[#6](=[#6]-[#6@H](\[#7]=[#6](/[#7])-[#7])-[#6@H]1-[#7]-[#6](-[#6])=O)-[#6](-[#8])=O)[#6@H](-[#8])-[#6@H](-[#8])-[#6]-[#8] |r,c:3|
Show InChI InChI=1/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+/s2
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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)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Neuraminidase

  (436/469 = 93%)
(Influenza A virus (strain A/Udorn/307/1972 H3N2))
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=1/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+/s2
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n/an/a 22.9n/an/an/an/an/an/a



The Genomics Research Center

Curated by ChEMBL


Assay Description
Inhibition of Influenza A virus A/Udorn/1972(H3N2) neuraminidase in virus-infected allantoic fluid using 2'-(4-methylumbelliferyl)-alpha-D-N-acetylne...


J Med Chem 55: 8657-70 (2012)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Neuraminidase

  (469/469 = 100%)
(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=1/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+/s2
PDB
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PDB
Article
PubMed
n/an/a 1.40E+3n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of Influenza A virus (A/RI/5+/1957(H2N2)) recombinant neuraminidase using MUNANA as substrate after 30 mins


Bioorg Med Chem 22: 2236-43 (2014)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)

Search BindingMOAD for More Affinity Data:

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