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PubMed code 10632058

Compile data set for download or QSAR
Found 16 hits of 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 A


(Influenza A virus (A/Singapore/1/57(H2N2)))
BDBM5266
PNG
((2S,3S,4R)-4-carbamimidamido-2-(dipropylcarbamoyl)...)
Show SMILES CCCN(CCC)C(=O)[C@H]1OC(=C[C@@H](N=C(N)N)[C@@H]1NC(C)=O)C(O)=O
Show InChI InChI=1S/C16H27N5O5/c1-4-6-21(7-5-2)14(23)13-12(19-9(3)22)10(20-16(17)18)8-11(26-13)15(24)25/h8,10,12-13H,4-7H2,1-3H3,(H,19,22)(H,24,25)(H4,17,18,20)/t10-,12+,13+/m1/s1
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n/an/a 1n/an/an/an/a6.537



University of Alabama at Birmingham



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 7: 2487-97 (1999)


Article DOI: 10.1021/jm061112p
BindingDB Entry DOI: 10.7270/Q2Z036CV
More data for this
Ligand-Target Pair
Neuraminidase B


(Influenza B virus (B/Lee/40))
BDBM5265
PNG
((2S,3S,4R)-4-carbamimidamido-3-acetamido-2-[(1R,2S...)
Show SMILES CC(=O)N[C@H]1[C@@H](C=C(O[C@@H]1[C@H](O)[C@@H](O)CO)C(O)=O)N=C(N)N
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+/m1/s1
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PubMed
n/an/a 4n/an/an/an/a6.537



University of Alabama at Birmingham



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 7: 2487-97 (1999)


Article DOI: 10.1021/jm061112p
BindingDB Entry DOI: 10.7270/Q2Z036CV
More data for this
Ligand-Target Pair
Neuraminidase A


(Influenza A virus (A/Singapore/1/57(H2N2)))
BDBM5265
PNG
((2S,3S,4R)-4-carbamimidamido-3-acetamido-2-[(1R,2S...)
Show SMILES CC(=O)N[C@H]1[C@@H](C=C(O[C@@H]1[C@H](O)[C@@H](O)CO)C(O)=O)N=C(N)N
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+/m1/s1
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n/an/a 5n/an/an/an/a6.537



University of Alabama at Birmingham



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 7: 2487-97 (1999)


Article DOI: 10.1021/jm061112p
BindingDB Entry DOI: 10.7270/Q2Z036CV
More data for this
Ligand-Target Pair
Neuraminidase B


(Influenza B virus (B/Lee/40))
BDBM5266
PNG
((2S,3S,4R)-4-carbamimidamido-2-(dipropylcarbamoyl)...)
Show SMILES CCCN(CCC)C(=O)[C@H]1OC(=C[C@@H](N=C(N)N)[C@@H]1NC(C)=O)C(O)=O
Show InChI InChI=1S/C16H27N5O5/c1-4-6-21(7-5-2)14(23)13-12(19-9(3)22)10(20-16(17)18)8-11(26-13)15(24)25/h8,10,12-13H,4-7H2,1-3H3,(H,19,22)(H,24,25)(H4,17,18,20)/t10-,12+,13+/m1/s1
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PubMed
n/an/a 500n/an/an/an/a6.537



University of Alabama at Birmingham



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 7: 2487-97 (1999)


Article DOI: 10.1021/jm061112p
BindingDB Entry DOI: 10.7270/Q2Z036CV
More data for this
Ligand-Target Pair
Neuraminidase A


(Influenza A virus (A/Singapore/1/57(H2N2)))
BDBM5272
PNG
(3-carbamimidamido-4-acetamido-5-(pentan-3-yloxy)be...)
Show SMILES CCC(CC)Oc1cc(cc(N=C(N)N)c1NC(C)=O)C(O)=O
Show InChI InChI=1S/C15H22N4O4/c1-4-10(5-2)23-12-7-9(14(21)22)6-11(19-15(16)17)13(12)18-8(3)20/h6-7,10H,4-5H2,1-3H3,(H,18,20)(H,21,22)(H4,16,17,19)
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n/an/a 1.00E+3n/an/an/an/a6.537



University of Alabama at Birmingham



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 7: 2487-97 (1999)


Article DOI: 10.1021/jm061112p
BindingDB Entry DOI: 10.7270/Q2Z036CV
More data for this
Ligand-Target Pair
Neuraminidase A


(Influenza A virus (N9))
BDBM5272
PNG
(3-carbamimidamido-4-acetamido-5-(pentan-3-yloxy)be...)
Show SMILES CCC(CC)Oc1cc(cc(N=C(N)N)c1NC(C)=O)C(O)=O
Show InChI InChI=1S/C15H22N4O4/c1-4-10(5-2)23-12-7-9(14(21)22)6-11(19-15(16)17)13(12)18-8(3)20/h6-7,10H,4-5H2,1-3H3,(H,18,20)(H,21,22)(H4,16,17,19)
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PubMed
n/an/a 3.00E+3n/an/an/an/a6.537



University of Alabama at Birmingham



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 7: 2487-97 (1999)


Article DOI: 10.1021/jm061112p
BindingDB Entry DOI: 10.7270/Q2Z036CV
More data for this
Ligand-Target Pair
Neuraminidase A


(Influenza A virus (A/Singapore/1/57(H2N2)))
BDBM5271
PNG
(3-amino-4-acetamido-5-(pentan-3-yloxy)benzoic acid...)
Show SMILES CCC(CC)Oc1cc(cc(N)c1NC(C)=O)C(O)=O
Show InChI InChI=1S/C14H20N2O4/c1-4-10(5-2)20-12-7-9(14(18)19)6-11(15)13(12)16-8(3)17/h6-7,10H,4-5,15H2,1-3H3,(H,16,17)(H,18,19)
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n/an/a 8.00E+3n/an/an/an/a6.537



University of Alabama at Birmingham



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 7: 2487-97 (1999)


Article DOI: 10.1021/jm061112p
BindingDB Entry DOI: 10.7270/Q2Z036CV
More data for this
Ligand-Target Pair
Neuraminidase A


(Influenza A virus (A/Singapore/1/57(H2N2)))
BDBM4707
PNG
(3-(2,2-diaminoimino)-4-methylcarboxamidobenzoate |...)
Show SMILES CC(=O)Nc1ccc(cc1N=C(N)N)C(O)=O
Show InChI InChI=1S/C10H12N4O3/c1-5(15)13-7-3-2-6(9(16)17)4-8(7)14-10(11)12/h2-4H,1H3,(H,13,15)(H,16,17)(H4,11,12,14)
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PubMed
n/an/a 1.00E+4n/an/an/an/a6.537



University of Alabama at Birmingham



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 7: 2487-97 (1999)


Article DOI: 10.1021/jm061112p
BindingDB Entry DOI: 10.7270/Q2Z036CV
More data for this
Ligand-Target Pair
Neuraminidase A


(Influenza A virus (N9))
BDBM5271
PNG
(3-amino-4-acetamido-5-(pentan-3-yloxy)benzoic acid...)
Show SMILES CCC(CC)Oc1cc(cc(N)c1NC(C)=O)C(O)=O
Show InChI InChI=1S/C14H20N2O4/c1-4-10(5-2)20-12-7-9(14(18)19)6-11(15)13(12)16-8(3)17/h6-7,10H,4-5,15H2,1-3H3,(H,16,17)(H,18,19)
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PubMed
n/an/a 1.50E+4n/an/an/an/a6.537



University of Alabama at Birmingham



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 7: 2487-97 (1999)


Article DOI: 10.1021/jm061112p
BindingDB Entry DOI: 10.7270/Q2Z036CV
More data for this
Ligand-Target Pair
Neuraminidase A


(Influenza A virus (A/Singapore/1/57(H2N2)))
BDBM5269
PNG
(4-(N-Acetylamino) -3- (3- pentyloxy)benzoic acid |...)
Show SMILES CCC(CC)Oc1cc(ccc1NC(C)=O)C(O)=O
Show InChI InChI=1S/C14H19NO4/c1-4-11(5-2)19-13-8-10(14(17)18)6-7-12(13)15-9(3)16/h6-8,11H,4-5H2,1-3H3,(H,15,16)(H,17,18)
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n/an/a 1.50E+4n/an/an/an/a6.537



University of Alabama at Birmingham



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 7: 2487-97 (1999)


Article DOI: 10.1021/jm061112p
BindingDB Entry DOI: 10.7270/Q2Z036CV
More data for this
Ligand-Target Pair
Neuraminidase A


(Influenza A virus (N9))
BDBM5268
PNG
(4-(N- Acetylamino) -3 - [N- (3 - pentyl)amino]benz...)
Show SMILES CCC(CC)Nc1cc(ccc1NC(C)=O)C(O)=O
Show InChI InChI=1S/C14H20N2O3/c1-4-11(5-2)16-13-8-10(14(18)19)6-7-12(13)15-9(3)17/h6-8,11,16H,4-5H2,1-3H3,(H,15,17)(H,18,19)
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n/an/a 2.50E+4n/an/an/an/a6.537



University of Alabama at Birmingham



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 7: 2487-97 (1999)


Article DOI: 10.1021/jm061112p
BindingDB Entry DOI: 10.7270/Q2Z036CV
More data for this
Ligand-Target Pair
Neuraminidase A


(Influenza A virus (N9))
BDBM5267
PNG
(4-(N-Acetylamino)-3-[N-(2-ethylbutanoyl)amino]benz...)
Show SMILES CCC(CC)C(=O)Nc1cc(ccc1NC(C)=O)C(O)=O
Show InChI InChI=1S/C15H20N2O4/c1-4-10(5-2)14(19)17-13-8-11(15(20)21)6-7-12(13)16-9(3)18/h6-8,10H,4-5H2,1-3H3,(H,16,18)(H,17,19)(H,20,21)
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PubMed
n/an/a 2.70E+4n/an/an/an/a6.537



University of Alabama at Birmingham



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 7: 2487-97 (1999)


Article DOI: 10.1021/jm061112p
BindingDB Entry DOI: 10.7270/Q2Z036CV
More data for this
Ligand-Target Pair
Neuraminidase A


(Influenza A virus (N9))
BDBM5269
PNG
(4-(N-Acetylamino) -3- (3- pentyloxy)benzoic acid |...)
Show SMILES CCC(CC)Oc1cc(ccc1NC(C)=O)C(O)=O
Show InChI InChI=1S/C14H19NO4/c1-4-11(5-2)19-13-8-10(14(17)18)6-7-12(13)15-9(3)16/h6-8,11H,4-5H2,1-3H3,(H,15,16)(H,17,18)
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n/an/a 3.70E+4n/an/an/an/a6.537



University of Alabama at Birmingham



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 7: 2487-97 (1999)


Article DOI: 10.1021/jm061112p
BindingDB Entry DOI: 10.7270/Q2Z036CV
More data for this
Ligand-Target Pair
Neuraminidase A


(Influenza A virus (N9))
BDBM5270
PNG
(4-(N-Acetylamino) -3- (4- heptyloxy)benzoic acid |...)
Show SMILES CCCC(CCC)Oc1cc(ccc1NC(C)=O)C(O)=O
Show InChI InChI=1S/C16H23NO4/c1-4-6-13(7-5-2)21-15-10-12(16(19)20)8-9-14(15)17-11(3)18/h8-10,13H,4-7H2,1-3H3,(H,17,18)(H,19,20)
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n/an/a 2.30E+5n/an/an/an/a6.537



University of Alabama at Birmingham



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 7: 2487-97 (1999)


Article DOI: 10.1021/jm061112p
BindingDB Entry DOI: 10.7270/Q2Z036CV
More data for this
Ligand-Target Pair
Neuraminidase A


(Influenza A virus (A/Singapore/1/57(H2N2)))
BDBM5273
PNG
(4-acetamido-3-hydroxybenzoic acid | BANA 101)
Show SMILES CC(=O)Nc1ccc(cc1O)C(O)=O
Show InChI InChI=1S/C9H9NO4/c1-5(11)10-7-3-2-6(9(13)14)4-8(7)12/h2-4,12H,1H3,(H,10,11)(H,13,14)
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n/an/a>1.00E+7n/an/an/an/a6.537



University of Alabama at Birmingham



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 7: 2487-97 (1999)


Article DOI: 10.1021/jm061112p
BindingDB Entry DOI: 10.7270/Q2Z036CV
More data for this
Ligand-Target Pair
Neuraminidase A


(Influenza A virus (A/Singapore/1/57(H2N2)))
BDBM5274
PNG
(3-amino-4-acetamidobenzoic acid | BANA 108 | CHEMB...)
Show SMILES CC(=O)Nc1ccc(cc1N)C(O)=O
Show InChI InChI=1S/C9H10N2O3/c1-5(12)11-8-3-2-6(9(13)14)4-7(8)10/h2-4H,10H2,1H3,(H,11,12)(H,13,14)
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n/an/a>1.00E+7n/an/an/an/a6.537



University of Alabama at Birmingham



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 7: 2487-97 (1999)


Article DOI: 10.1021/jm061112p
BindingDB Entry DOI: 10.7270/Q2Z036CV
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
* indicates data uncertainty>20%