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Compile Data Set for Download or QSAR

Found 14 hits Enz. Inhib. hit(s) with Target = 'Neuraminidase A' AND taxid = 380960   
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


(Influenza A virus (A/Tokyo/3/67(H2N2)))
BDBM5202
PNG
((+/-)-(2R,4S,5R,1 S)-5-(1 -Acetylamino-3 -methyl-b...)
Show SMILES C\C=C/[C@@H]1C[C@@H](N[C@H]1[C@H](CC(C)C)NC(C)=O)C(O)=O
Show InChI InChI=1S/C15H26N2O3/c1-5-6-11-8-13(15(19)20)17-14(11)12(7-9(2)3)16-10(4)18/h5-6,9,11-14,17H,7-8H2,1-4H3,(H,16,18)(H,19,20)/b6-5-/t11-,12+,13-,14-/m1/s1
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PubMed
20 -43.5n/an/an/an/an/a7.522



Abbott Laboratories



Assay Description
A fluorogenic assay was used to measure influenza virus neuraminidase activity. The substrate, 4-methylumbelliferyl-N-acetylneuraminic acid, is cleav...


Citation and Details
More data for this
Ligand-Target Pair
Neuraminidase A


(Influenza A virus (A/Tokyo/3/67(H2N2)))
BDBM5200
PNG
((+/-)-(2R,4R,5R,1 S)-5-(1 -Acetylamino-3 -methylbu...)
Show SMILES CC(C)C[C@H](NC(C)=O)[C@@H]1N[C@H](C[C@H]1c1ccn[nH]1)C(O)=O
Show InChI InChI=1S/C15H24N4O3/c1-8(2)6-12(17-9(3)20)14-10(11-4-5-16-19-11)7-13(18-14)15(21)22/h4-5,8,10,12-14,18H,6-7H2,1-3H3,(H,16,19)(H,17,20)(H,21,22)/t10-,12-,13+,14+/m0/s1
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Article
PubMed
45 -41.5n/an/an/an/an/a7.522



Abbott Laboratories



Assay Description
A fluorogenic assay was used to measure influenza virus neuraminidase activity. The substrate, 4-methylumbelliferyl-N-acetylneuraminic acid, is cleav...


Citation and Details
More data for this
Ligand-Target Pair
Neuraminidase A


(Influenza A virus (A/Tokyo/3/67(H2N2)))
BDBM5207
PNG
((+/-)-(2R,4S,5R,1 S)-5-(1 -Acetylamino-3 -methyl-b...)
Show SMILES CC(C)C[C@H](NC(C)=O)[C@@H]1N[C@H](C[C@H]1\C=C/Cl)C(O)=O
Show InChI InChI=1S/C14H23ClN2O3/c1-8(2)6-11(16-9(3)18)13-10(4-5-15)7-12(17-13)14(19)20/h4-5,8,10-13,17H,6-7H2,1-3H3,(H,16,18)(H,19,20)/b5-4-/t10-,11+,12-,13-/m1/s1
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PubMed
79 -40.1n/an/an/an/an/a7.522



Abbott Laboratories



Assay Description
A fluorogenic assay was used to measure influenza virus neuraminidase activity. The substrate, 4-methylumbelliferyl-N-acetylneuraminic acid, is cleav...


Citation and Details
More data for this
Ligand-Target Pair
Neuraminidase A


(Influenza A virus (A/Tokyo/3/67(H2N2)))
BDBM5202
PNG
((+/-)-(2R,4S,5R,1 S)-5-(1 -Acetylamino-3 -methyl-b...)
Show SMILES C\C=C/[C@@H]1C[C@@H](N[C@H]1[C@H](CC(C)C)NC(C)=O)C(O)=O
Show InChI InChI=1S/C15H26N2O3/c1-5-6-11-8-13(15(19)20)17-14(11)12(7-9(2)3)16-10(4)18/h5-6,9,11-14,17H,7-8H2,1-4H3,(H,16,18)(H,19,20)/b6-5-/t11-,12+,13-,14-/m1/s1
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PubMed
150 -38.6n/an/an/an/an/a7.522



Abbott Laboratories



Assay Description
A fluorogenic assay was used to measure influenza virus neuraminidase activity. The substrate, 4-methylumbelliferyl-N-acetylneuraminic acid, is cleav...


Citation and Details
More data for this
Ligand-Target Pair
Neuraminidase A


(Influenza A virus (A/Tokyo/3/67(H2N2)))
BDBM5195
PNG
((+/-)-(2R,4R,5S,1 S)-5-(1 -Acetylamino-3 -methylbu...)
Show SMILES COC(=O)[C@@H]1C[C@@H](N[C@H]1[C@H](CC(C)C)NC(C)=O)C(O)=O
Show InChI InChI=1S/C14H24N2O5/c1-7(2)5-10(15-8(3)17)12-9(14(20)21-4)6-11(16-12)13(18)19/h7,9-12,16H,5-6H2,1-4H3,(H,15,17)(H,18,19)/t9-,10+,11-,12-/m1/s1
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PubMed
260 -37.2n/an/an/an/an/a7.522



Abbott Laboratories



Assay Description
A fluorogenic assay was used to measure influenza virus neuraminidase activity. The substrate, 4-methylumbelliferyl-N-acetylneuraminic acid, is cleav...


Citation and Details
More data for this
Ligand-Target Pair
Neuraminidase A


(Influenza A virus (A/Tokyo/3/67(H2N2)))
BDBM5201
PNG
((2R,4R,5R)-5-[(1S)-1-acetamido-3-methylbutyl]-4-(1...)
Show SMILES CC(C)C[C@H](NC(C)=O)[C@@H]1N[C@H](C[C@H]1c1ccon1)C(O)=O
Show InChI InChI=1S/C15H23N3O4/c1-8(2)6-12(16-9(3)19)14-10(11-4-5-22-18-11)7-13(17-14)15(20)21/h4-5,8,10,12-14,17H,6-7H2,1-3H3,(H,16,19)(H,20,21)/t10-,12-,13+,14+/m0/s1
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PubMed
270 -37.1n/an/an/an/an/a7.522



Abbott Laboratories



Assay Description
A fluorogenic assay was used to measure influenza virus neuraminidase activity. The substrate, 4-methylumbelliferyl-N-acetylneuraminic acid, is cleav...


Citation and Details
More data for this
Ligand-Target Pair
Neuraminidase A


(Influenza A virus (A/Tokyo/3/67(H2N2)))
BDBM5203
PNG
((+/-)-(2R,4S,5R,1 S)-5-(1 -Acetylamino-3 -methyl-b...)
Show SMILES CC(C)C[C@H](NC(C)=O)[C@@H]1N[C@H](C[C@H]1C=C)C(O)=O
Show InChI InChI=1S/C14H24N2O3/c1-5-10-7-12(14(18)19)16-13(10)11(6-8(2)3)15-9(4)17/h5,8,10-13,16H,1,6-7H2,2-4H3,(H,15,17)(H,18,19)/t10-,11+,12-,13-/m1/s1
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Article
PubMed
300 -36.9n/an/an/an/an/a7.522



Abbott Laboratories



Assay Description
A fluorogenic assay was used to measure influenza virus neuraminidase activity. The substrate, 4-methylumbelliferyl-N-acetylneuraminic acid, is cleav...


Citation and Details
More data for this
Ligand-Target Pair
Neuraminidase A


(Influenza A virus (A/Tokyo/3/67(H2N2)))
BDBM5198
PNG
((+/-)-(2R,4R,5R,1 S)-5-(1 -Acetylamino-3 -methyl-b...)
Show SMILES CC(C)C[C@H](NC(C)=O)[C@@H]1N[C@H](C[C@H]1c1nccs1)C(O)=O
Show InChI InChI=1S/C15H23N3O3S/c1-8(2)6-11(17-9(3)19)13-10(14-16-4-5-22-14)7-12(18-13)15(20)21/h4-5,8,10-13,18H,6-7H2,1-3H3,(H,17,19)(H,20,21)/t10-,11+,12-,13-/m1/s1
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PubMed
310 -36.8n/an/an/an/an/a7.522



Abbott Laboratories



Assay Description
A fluorogenic assay was used to measure influenza virus neuraminidase activity. The substrate, 4-methylumbelliferyl-N-acetylneuraminic acid, is cleav...


Citation and Details
More data for this
Ligand-Target Pair
Neuraminidase A


(Influenza A virus (A/Tokyo/3/67(H2N2)))
BDBM5197
PNG
((+/-)-(2R,4R,5R,1 S)-5-(1 -Acetylamino-3 -methyl-b...)
Show SMILES CC(C)C[C@H](NC(C)=O)[C@@H]1N[C@H](C[C@H]1c1cscn1)C(O)=O
Show InChI InChI=1S/C15H23N3O3S/c1-8(2)4-11(17-9(3)19)14-10(13-6-22-7-16-13)5-12(18-14)15(20)21/h6-8,10-12,14,18H,4-5H2,1-3H3,(H,17,19)(H,20,21)/t10-,11-,12+,14+/m0/s1
PDB
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PubMed
350 -36.5n/an/an/an/an/a7.522



Abbott Laboratories



Assay Description
A fluorogenic assay was used to measure influenza virus neuraminidase activity. The substrate, 4-methylumbelliferyl-N-acetylneuraminic acid, is cleav...


Citation and Details
More data for this
Ligand-Target Pair
Neuraminidase A


(Influenza A virus (A/Tokyo/3/67(H2N2)))
BDBM5199
PNG
((+/-)-(2R,4R,5R,1 S)-5-(1 -Acetylamino-3 -methylbu...)
Show SMILES CC(C)C[C@H](NC(C)=O)[C@@H]1N[C@H](C[C@H]1c1ncc[nH]1)C(O)=O
Show InChI InChI=1S/C15H24N4O3/c1-8(2)6-11(18-9(3)20)13-10(14-16-4-5-17-14)7-12(19-13)15(21)22/h4-5,8,10-13,19H,6-7H2,1-3H3,(H,16,17)(H,18,20)(H,21,22)/t10-,11+,12-,13-/m1/s1
PDB
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UniChem
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PubMed
350 -36.5n/an/an/an/an/a7.522



Abbott Laboratories



Assay Description
A fluorogenic assay was used to measure influenza virus neuraminidase activity. The substrate, 4-methylumbelliferyl-N-acetylneuraminic acid, is cleav...


Citation and Details
More data for this
Ligand-Target Pair
Neuraminidase A


(Influenza A virus (A/Tokyo/3/67(H2N2)))
BDBM5205
PNG
((+/-)-(2R,4S,5R,1 S)-5-(1 -Acetylamino-3 -methyl-b...)
Show SMILES CC(C)C[C@H](NC(C)=O)[C@@H]1N[C@H](C[C@H]1C=C(C)C)C(O)=O
Show InChI InChI=1S/C16H28N2O3/c1-9(2)6-12-8-14(16(20)21)18-15(12)13(7-10(3)4)17-11(5)19/h6,10,12-15,18H,7-8H2,1-5H3,(H,17,19)(H,20,21)/t12-,13+,14-,15-/m1/s1
PDB
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PubMed
390 -36.2n/an/an/an/an/a7.522



Abbott Laboratories



Assay Description
A fluorogenic assay was used to measure influenza virus neuraminidase activity. The substrate, 4-methylumbelliferyl-N-acetylneuraminic acid, is cleav...


Citation and Details
More data for this
Ligand-Target Pair
Neuraminidase A


(Influenza A virus (A/Tokyo/3/67(H2N2)))
BDBM5206
PNG
((+/-)-(2R,4S,5R,1 S)-5-(1 -Acetylamino-3 -methyl-b...)
Show SMILES CC(C)C[C@H](NC(C)=O)[C@@H]1N[C@H](C[C@H]1C=C(F)F)C(O)=O
Show InChI InChI=1S/C14H22F2N2O3/c1-7(2)4-10(17-8(3)19)13-9(6-12(15)16)5-11(18-13)14(20)21/h6-7,9-11,13,18H,4-5H2,1-3H3,(H,17,19)(H,20,21)/t9-,10-,11+,13+/m0/s1
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PubMed
420 -36.0n/an/an/an/an/a7.522



Abbott Laboratories



Assay Description
A fluorogenic assay was used to measure influenza virus neuraminidase activity. The substrate, 4-methylumbelliferyl-N-acetylneuraminic acid, is cleav...


Citation and Details
More data for this
Ligand-Target Pair
Neuraminidase A


(Influenza A virus (A/Tokyo/3/67(H2N2)))
BDBM5196
PNG
((+/-)-(2R,4R,5R,1 S)-5-(1 -Acetylamino-3 -methyl-b...)
Show SMILES CC(C)C[C@H](NC(C)=O)[C@@H]1N[C@H](C[C@H]1c1cnc[nH]1)C(O)=O
Show InChI InChI=1S/C15H24N4O3/c1-8(2)4-11(18-9(3)20)14-10(13-6-16-7-17-13)5-12(19-14)15(21)22/h6-8,10-12,14,19H,4-5H2,1-3H3,(H,16,17)(H,18,20)(H,21,22)/t10-,11-,12+,14+/m0/s1
PDB
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PubMed
610 -35.1n/an/an/an/an/a7.522



Abbott Laboratories



Assay Description
A fluorogenic assay was used to measure influenza virus neuraminidase activity. The substrate, 4-methylumbelliferyl-N-acetylneuraminic acid, is cleav...


Citation and Details
More data for this
Ligand-Target Pair
Neuraminidase A


(Influenza A virus (A/Tokyo/3/67(H2N2)))
BDBM5207
PNG
((+/-)-(2R,4S,5R,1 S)-5-(1 -Acetylamino-3 -methyl-b...)
Show SMILES CC(C)C[C@H](NC(C)=O)[C@@H]1N[C@H](C[C@H]1\C=C/Cl)C(O)=O
Show InChI InChI=1S/C14H23ClN2O3/c1-8(2)6-11(16-9(3)18)13-10(4-5-15)7-12(17-13)14(19)20/h4-5,8,10-13,17H,6-7H2,1-3H3,(H,16,18)(H,19,20)/b5-4-/t10-,11+,12-,13-/m1/s1
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PubMed
3.00E+3 -31.2n/an/an/an/an/a7.522



Abbott Laboratories



Assay Description
A fluorogenic assay was used to measure influenza virus neuraminidase activity. The substrate, 4-methylumbelliferyl-N-acetylneuraminic acid, is cleav...


Citation and Details
More data for this
Ligand-Target Pair