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Compile Data Set for Download or QSAR

Found 45 hits with Last Name = 'laver' and Initial = 'gw'   
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))
BDBM4707
PNG
(3-(2,2-diaminoimino)-4-methylcarboxamidobenzoate |...)
Show SMILES [#6]-[#6](=O)-[#7]-c1ccc(cc1\[#7]=[#6](/[#7])-[#7])-[#6](-[#8])=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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2.5n/an/an/an/an/an/an/an/a



University of Alabama at Birmingham

Curated by ChEMBL


Assay Description
In vitro inhibitory activity of the compound against B/Lee/40 Influenza B Neuraminidase.


J Med Chem 42: 2332-43 (1999)


Article DOI: 10.1021/jm980707k
BindingDB Entry DOI: 10.7270/Q25B01NJ
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus (A/Singapore/1/57(H2N2)))
BDBM5266
PNG
((2S,3S,4R)-4-carbamimidamido-2-(dipropylcarbamoyl)...)
Show SMILES [#6]-[#6]-[#6]-[#7](-[#6]-[#6]-[#6])-[#6](=O)-[#6@H]-1-[#8]-[#6](=[#6]-[#6@@H](\[#7]=[#6](/[#7])-[#7])-[#6@@H]-1-[#7]-[#6](-[#6])=O)-[#6](-[#8])=O |r,c:11|
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: 10.1016/s0968-0896(99)00197-2
BindingDB Entry DOI: 10.7270/Q2Z036CV
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus (A/Puerto Rico/8/34/Mount Sinai(...)
BDBM5024
PNG
((-)-(1S,2S,3R,4R)-3-[(1S)-1-(Acetylamino)-2-ethylb...)
Show SMILES [H][C@](NC(C)=O)(C(CC)CC)[C@@H]1[C@H](O)[C@H](C[C@H]1N=C(N)N)C(O)=O |r|
Show InChI InChI=1S/C15H28N4O4/c1-4-8(5-2)12(18-7(3)20)11-10(19-15(16)17)6-9(13(11)21)14(22)23/h8-13,21H,4-6H2,1-3H3,(H,18,20)(H,22,23)(H4,16,17,19)/t9-,10+,11+,12-,13+/m0/s1
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n/an/a 1.40n/an/an/an/an/an/a



BioCryst Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
inhibitory concentration required to inhibit neuraminidase enzyme from different strains of influenza A virus


J Med Chem 43: 3482-6 (2000)


BindingDB Entry DOI: 10.7270/Q2Q81DSJ
More data for this
Ligand-Target Pair
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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n/an/a 1.70n/an/an/an/an/an/a



BioCryst Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
inhibitory concentration required to inhibit neuraminidase enzyme from different strains of influenza B virus.


J Med Chem 43: 3482-6 (2000)


BindingDB Entry DOI: 10.7270/Q2Q81DSJ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Neuraminidase


(Influenza A virus (A/Puerto Rico/8/34/Mount Sinai(...)
BDBM4994
PNG
((3R,4R,5S)-5-amino-4-acetamido-3-(pentan-3-yloxy)c...)
Show SMILES CCC(CC)O[C@@H]1C=C(C[C@H](N)[C@H]1NC(C)=O)C(O)=O |r,c:7|
Show InChI InChI=1S/C14H24N2O4/c1-4-10(5-2)20-12-7-9(14(18)19)6-11(15)13(12)16-8(3)17/h7,10-13H,4-6,15H2,1-3H3,(H,16,17)(H,18,19)/t11-,12+,13+/m0/s1
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n/an/a 2.20n/an/an/an/an/an/a



BioCryst Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
inhibitory concentration required to inhibit neuraminidase enzyme from different strains of influenza A virus


J Med Chem 43: 3482-6 (2000)


BindingDB Entry DOI: 10.7270/Q2Q81DSJ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Neuraminidase


(Influenza A virus (A/Puerto Rico/8/34/Mount Sinai(...)
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 2.30n/an/an/an/an/an/a



BioCryst Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
inhibitory concentration required to inhibit neuraminidase enzyme from different strains of influenza A virus


J Med Chem 43: 3482-6 (2000)


BindingDB Entry DOI: 10.7270/Q2Q81DSJ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Neuraminidase


(Influenza B virus (B/Lee/40))
BDBM5265
PNG
((2S,3S,4R)-4-carbamimidamido-3-acetamido-2-[(1R,2S...)
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+/m1/s1
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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: 10.1016/s0968-0896(99)00197-2
BindingDB Entry DOI: 10.7270/Q2Z036CV
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus (A/Singapore/1/57(H2N2)))
BDBM5265
PNG
((2S,3S,4R)-4-carbamimidamido-3-acetamido-2-[(1R,2S...)
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+/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: 10.1016/s0968-0896(99)00197-2
BindingDB Entry DOI: 10.7270/Q2Z036CV
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza B virus (B/Lee/40))
BDBM5024
PNG
((-)-(1S,2S,3R,4R)-3-[(1S)-1-(Acetylamino)-2-ethylb...)
Show SMILES [H][C@](NC(C)=O)(C(CC)CC)[C@@H]1[C@H](O)[C@H](C[C@H]1N=C(N)N)C(O)=O |r|
Show InChI InChI=1S/C15H28N4O4/c1-4-8(5-2)12(18-7(3)20)11-10(19-15(16)17)6-9(13(11)21)14(22)23/h8-13,21H,4-6H2,1-3H3,(H,18,20)(H,22,23)(H4,16,17,19)/t9-,10+,11+,12-,13+/m0/s1
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n/an/a 11n/an/an/an/an/an/a



BioCryst Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
inhibitory concentration required to inhibit neuraminidase enzyme from different strains of influenza B virus.


J Med Chem 43: 3482-6 (2000)


BindingDB Entry DOI: 10.7270/Q2Q81DSJ
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza B virus (B/Lee/40))
BDBM4994
PNG
((3R,4R,5S)-5-amino-4-acetamido-3-(pentan-3-yloxy)c...)
Show SMILES CCC(CC)O[C@@H]1C=C(C[C@H](N)[C@H]1NC(C)=O)C(O)=O |r,c:7|
Show InChI InChI=1S/C14H24N2O4/c1-4-10(5-2)20-12-7-9(14(18)19)6-11(15)13(12)16-8(3)17/h7,10-13H,4-6,15H2,1-3H3,(H,16,17)(H,18,19)/t11-,12+,13+/m0/s1
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n/an/a 24n/an/an/an/an/an/a



BioCryst Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
inhibitory concentration required to inhibit neuraminidase enzyme from different strains of influenza B virus.


J Med Chem 43: 3482-6 (2000)


BindingDB Entry DOI: 10.7270/Q2Q81DSJ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Neuraminidase


(Influenza A virus (A/Puerto Rico/8/34/Mount Sinai(...)
BDBM50078329
PNG
(1-[4-CARBOXY-2-(3-PENTYLAMINO)PHENYL]-5,5'-DI(HYDR...)
Show SMILES CCC(CC)Nc1cc(ccc1N1C(=O)CCC1(CO)CO)C(O)=O
Show InChI InChI=1S/C18H26N2O5/c1-3-13(4-2)19-14-9-12(17(24)25)5-6-15(14)20-16(23)7-8-18(20,10-21)11-22/h5-6,9,13,19,21-22H,3-4,7-8,10-11H2,1-2H3,(H,24,25)
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n/an/a 48n/an/an/an/an/an/a



University of Alabama at Birmingham

Curated by ChEMBL


Assay Description
In vitro inhibitory activity of the compound against H1N9 Influenza A Neuraminidase.


J Med Chem 42: 2332-43 (1999)


Article DOI: 10.1021/jm980707k
BindingDB Entry DOI: 10.7270/Q25B01NJ
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus (A/Puerto Rico/8/34/Mount Sinai(...)
BDBM50092140
PNG
(3-(1-Acetylamino-pentyl)-4-guanidino-cyclopentanec...)
Show SMILES [#6]-[#6]-[#6]-[#6]-[#6](-[#7]-[#6](-[#6])=O)-[#6@@H]-1-[#6]-[#6](-[#6]-[#6@H]-1\[#7]=[#6](\[#7])-[#7])-[#6](-[#8])=O
Show InChI InChI=1S/C14H26N4O3/c1-3-4-5-11(17-8(2)19)10-6-9(13(20)21)7-12(10)18-14(15)16/h9-12H,3-7H2,1-2H3,(H,17,19)(H,20,21)(H4,15,16,18)/t9?,10-,11?,12+/m0/s1
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n/an/a 100n/an/an/an/an/an/a



BioCryst Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
inhibitory concentration required to inhibit neuraminidase enzyme from different strains of influenza A virus


J Med Chem 43: 3482-6 (2000)


BindingDB Entry DOI: 10.7270/Q2Q81DSJ
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza B virus (B/Lee/40))
BDBM5266
PNG
((2S,3S,4R)-4-carbamimidamido-2-(dipropylcarbamoyl)...)
Show SMILES [#6]-[#6]-[#6]-[#7](-[#6]-[#6]-[#6])-[#6](=O)-[#6@H]-1-[#8]-[#6](=[#6]-[#6@@H](\[#7]=[#6](/[#7])-[#7])-[#6@@H]-1-[#7]-[#6](-[#6])=O)-[#6](-[#8])=O |r,c:11|
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 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: 10.1016/s0968-0896(99)00197-2
BindingDB Entry DOI: 10.7270/Q2Z036CV
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus (A/Singapore/1/57(H2N2)))
BDBM5272
PNG
(3-carbamimidamido-4-acetamido-5-(pentan-3-yloxy)be...)
Show SMILES [#6]-[#6]-[#6](-[#6]-[#6])-[#8]-c1cc(cc(\[#7]=[#6](/[#7])-[#7])c1-[#7]-[#6](-[#6])=O)-[#6](-[#8])=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: 10.1016/s0968-0896(99)00197-2
BindingDB Entry DOI: 10.7270/Q2Z036CV
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus (N9))
BDBM5272
PNG
(3-carbamimidamido-4-acetamido-5-(pentan-3-yloxy)be...)
Show SMILES [#6]-[#6]-[#6](-[#6]-[#6])-[#8]-c1cc(cc(\[#7]=[#6](/[#7])-[#7])c1-[#7]-[#6](-[#6])=O)-[#6](-[#8])=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 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: 10.1016/s0968-0896(99)00197-2
BindingDB Entry DOI: 10.7270/Q2Z036CV
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus (A/Puerto Rico/8/34/Mount Sinai(...)
BDBM50078330
PNG
(1-(4-CARBOXY-2-GUANIDINOPENTYL)-5,5'-DI(HYDROXYMET...)
Show SMILES [#7]\[#6](-[#7])=[#7]\c1cc(ccc1-[#7]1-[#6](=O)-[#6]-[#6]C1([#6]-[#8])[#6]-[#8])-[#6](-[#8])=O
Show InChI InChI=1S/C14H18N4O5/c15-13(16)17-9-5-8(12(22)23)1-2-10(9)18-11(21)3-4-14(18,6-19)7-20/h1-2,5,19-20H,3-4,6-7H2,(H,22,23)(H4,15,16,17)
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n/an/a 5.00E+3n/an/an/an/an/an/a



University of Alabama at Birmingham

Curated by ChEMBL


Assay Description
In vitro inhibitory activity of the compound against H1N9 Influenza A Neuraminidase.


J Med Chem 42: 2332-43 (1999)


Article DOI: 10.1021/jm980707k
BindingDB Entry DOI: 10.7270/Q25B01NJ
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza B virus (B/Lee/40))
BDBM50078330
PNG
(1-(4-CARBOXY-2-GUANIDINOPENTYL)-5,5'-DI(HYDROXYMET...)
Show SMILES [#7]\[#6](-[#7])=[#7]\c1cc(ccc1-[#7]1-[#6](=O)-[#6]-[#6]C1([#6]-[#8])[#6]-[#8])-[#6](-[#8])=O
Show InChI InChI=1S/C14H18N4O5/c15-13(16)17-9-5-8(12(22)23)1-2-10(9)18-11(21)3-4-14(18,6-19)7-20/h1-2,5,19-20H,3-4,6-7H2,(H,22,23)(H4,15,16,17)
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n/an/a 8.00E+3n/an/an/an/an/an/a



University of Alabama at Birmingham

Curated by ChEMBL


Assay Description
In vitro inhibitory activity of the compound against B/Lee/40 Influenza B Neuraminidase.


J Med Chem 42: 2332-43 (1999)


Article DOI: 10.1021/jm980707k
BindingDB Entry DOI: 10.7270/Q25B01NJ
More data for this
Ligand-Target Pair
Neuraminidase


(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: 10.1016/s0968-0896(99)00197-2
BindingDB Entry DOI: 10.7270/Q2Z036CV
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza B virus (B/Lee/40))
BDBM50078328
PNG
((4R,5S,6S)-5-Acetylamino-4-hydroxy-6-((1R,2R)-1,2,...)
Show SMILES CC(=O)N[C@H]1[C@H](O)C=C(O[C@@H]1[C@H](O)[C@H](O)CO)C(O)=O |c:7|
Show InChI InChI=1S/C11H17NO8/c1-4(14)12-8-5(15)2-7(11(18)19)20-10(8)9(17)6(16)3-13/h2,5-6,8-10,13,15-17H,3H2,1H3,(H,12,14)(H,18,19)/t5-,6-,8+,9-,10+/m1/s1
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n/an/a 1.00E+4n/an/an/an/an/an/a



University of Alabama at Birmingham

Curated by ChEMBL


Assay Description
In vitro inhibitory activity of the compound against B/Lee/40 Influenza B Neuraminidase.


J Med Chem 42: 2332-43 (1999)


Article DOI: 10.1021/jm980707k
BindingDB Entry DOI: 10.7270/Q25B01NJ
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus (A/Singapore/1/57(H2N2)))
BDBM4707
PNG
(3-(2,2-diaminoimino)-4-methylcarboxamidobenzoate |...)
Show SMILES [#6]-[#6](=O)-[#7]-c1ccc(cc1\[#7]=[#6](/[#7])-[#7])-[#6](-[#8])=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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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: 10.1016/s0968-0896(99)00197-2
BindingDB Entry DOI: 10.7270/Q2Z036CV
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus (A/Puerto Rico/8/34/Mount Sinai(...)
BDBM4706
PNG
((2R,3R,4S)-3-acetamido-4-hydroxy-2-[(1R,2R)-1,2,3-...)
Show SMILES CC(=O)N[C@@H]1[C@@H](O)C=C(O[C@H]1[C@H](O)[C@H](O)CO)C(O)=O |r,c:7|
Show InChI InChI=1S/C11H17NO8/c1-4(14)12-8-5(15)2-7(11(18)19)20-10(8)9(17)6(16)3-13/h2,5-6,8-10,13,15-17H,3H2,1H3,(H,12,14)(H,18,19)/t5-,6+,8+,9+,10+/m0/s1
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n/an/a 1.00E+4n/an/an/an/an/an/a



BioCryst Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
inhibitory concentration required to inhibit neuraminidase enzyme from different strains of influenza A virus


J Med Chem 43: 3482-6 (2000)


BindingDB Entry DOI: 10.7270/Q2Q81DSJ
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus (A/Puerto Rico/8/34/Mount Sinai(...)
BDBM50078332
PNG
((2S,4R,5S,6S)-5-Acetylamino-2,4-dihydroxy-6-((1R,2...)
Show SMILES CC(=O)N[C@H]1[C@H](O)C[C@](O)(O[C@@H]1[C@H](O)[C@H](O)CO)C(O)=O
Show InChI InChI=1S/C11H19NO9/c1-4(14)12-7-5(15)2-11(20,10(18)19)21-9(7)8(17)6(16)3-13/h5-9,13,15-17,20H,2-3H2,1H3,(H,12,14)(H,18,19)/t5-,6-,7+,8-,9+,11+/m1/s1
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n/an/a 1.00E+4n/an/an/an/an/an/a



University of Alabama at Birmingham

Curated by ChEMBL


Assay Description
In vitro inhibitory activity of the compound against H1N9 Influenza A Neuraminidase.


J Med Chem 42: 2332-43 (1999)


Article DOI: 10.1021/jm980707k
BindingDB Entry DOI: 10.7270/Q25B01NJ
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus (A/Puerto Rico/8/34/Mount Sinai(...)
BDBM50078328
PNG
((4R,5S,6S)-5-Acetylamino-4-hydroxy-6-((1R,2R)-1,2,...)
Show SMILES CC(=O)N[C@H]1[C@H](O)C=C(O[C@@H]1[C@H](O)[C@H](O)CO)C(O)=O |c:7|
Show InChI InChI=1S/C11H17NO8/c1-4(14)12-8-5(15)2-7(11(18)19)20-10(8)9(17)6(16)3-13/h2,5-6,8-10,13,15-17H,3H2,1H3,(H,12,14)(H,18,19)/t5-,6-,8+,9-,10+/m1/s1
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n/an/a 1.00E+4n/an/an/an/an/an/a



University of Alabama at Birmingham

Curated by ChEMBL


Assay Description
In vitro inhibitory activity of the compound against H1N9 Influenza A Neuraminidase.


J Med Chem 42: 2332-43 (1999)


Article DOI: 10.1021/jm980707k
BindingDB Entry DOI: 10.7270/Q25B01NJ
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza B virus (B/Lee/40))
BDBM5279
PNG
(3-carbamimidamido-4-[2-(hydroxymethyl)-5-oxopyrrol...)
Show SMILES NC(=N)Nc1cc(ccc1N1C(CO)CCC1=O)C(O)=O
Show InChI InChI=1S/C13H16N4O4/c14-13(15)16-9-5-7(12(20)21)1-3-10(9)17-8(6-18)2-4-11(17)19/h1,3,5,8,18H,2,4,6H2,(H,20,21)(H4,14,15,16)
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n/an/a 1.00E+4n/an/an/an/an/an/a



University of Alabama at Birmingham

Curated by ChEMBL


Assay Description
In vitro inhibitory activity of the compound against B/Lee/40 Influenza B Neuraminidase.


J Med Chem 42: 2332-43 (1999)


Article DOI: 10.1021/jm980707k
BindingDB Entry DOI: 10.7270/Q25B01NJ
More data for this
Ligand-Target Pair
Neuraminidase


(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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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: 10.1016/s0968-0896(99)00197-2
BindingDB Entry DOI: 10.7270/Q2Z036CV
More data for this
Ligand-Target Pair
Neuraminidase


(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: 10.1016/s0968-0896(99)00197-2
BindingDB Entry DOI: 10.7270/Q2Z036CV
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus (A/Puerto Rico/8/34/Mount Sinai(...)
BDBM5279
PNG
(3-carbamimidamido-4-[2-(hydroxymethyl)-5-oxopyrrol...)
Show SMILES NC(=N)Nc1cc(ccc1N1C(CO)CCC1=O)C(O)=O
Show InChI InChI=1S/C13H16N4O4/c14-13(15)16-9-5-7(12(20)21)1-3-10(9)17-8(6-18)2-4-11(17)19/h1,3,5,8,18H,2,4,6H2,(H,20,21)(H4,14,15,16)
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n/an/a 2.00E+4n/an/an/an/an/an/a



University of Alabama at Birmingham

Curated by ChEMBL


Assay Description
In vitro inhibitory activity of the compound against H1N9 Influenza A Neuraminidase.


J Med Chem 42: 2332-43 (1999)


Article DOI: 10.1021/jm980707k
BindingDB Entry DOI: 10.7270/Q25B01NJ
More data for this
Ligand-Target Pair
Neuraminidase


(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: 10.1016/s0968-0896(99)00197-2
BindingDB Entry DOI: 10.7270/Q2Z036CV
More data for this
Ligand-Target Pair
Neuraminidase


(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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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: 10.1016/s0968-0896(99)00197-2
BindingDB Entry DOI: 10.7270/Q2Z036CV
More data for this
Ligand-Target Pair
Neuraminidase


(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: 10.1016/s0968-0896(99)00197-2
BindingDB Entry DOI: 10.7270/Q2Z036CV
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus (A/Puerto Rico/8/34/Mount Sinai(...)
BDBM50092141
PNG
(5-(1-Acetylamino-2,3,4-trihydroxy-butyl)-2,4-dihyd...)
Show SMILES CC(=O)N[C@@H]([C@H](O)[C@H](O)CO)[C@H]1OC(O)(C[C@@H]1O)C(O)=O
Show InChI InChI=1S/C11H19NO9/c1-4(14)12-7(8(17)6(16)3-13)9-5(15)2-11(20,21-9)10(18)19/h5-9,13,15-17,20H,2-3H2,1H3,(H,12,14)(H,18,19)/t5-,6+,7-,8+,9-,11?/m0/s1
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n/an/a 4.00E+4n/an/an/an/an/an/a



BioCryst Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
inhibitory concentration required to inhibit neuraminidase enzyme from different strains of influenza A virus


J Med Chem 43: 3482-6 (2000)


BindingDB Entry DOI: 10.7270/Q2Q81DSJ
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza B virus (B/Lee/40))
BDBM50078329
PNG
(1-[4-CARBOXY-2-(3-PENTYLAMINO)PHENYL]-5,5'-DI(HYDR...)
Show SMILES CCC(CC)Nc1cc(ccc1N1C(=O)CCC1(CO)CO)C(O)=O
Show InChI InChI=1S/C18H26N2O5/c1-3-13(4-2)19-14-9-12(17(24)25)5-6-15(14)20-16(23)7-8-18(20,10-21)11-22/h5-6,9,13,19,21-22H,3-4,7-8,10-11H2,1-2H3,(H,24,25)
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n/an/a 1.04E+5n/an/an/an/an/an/a



University of Alabama at Birmingham

Curated by ChEMBL


Assay Description
In vitro inhibitory activity of the compound against B/Lee/40 Influenza B Neuraminidase.


J Med Chem 42: 2332-43 (1999)


Article DOI: 10.1021/jm980707k
BindingDB Entry DOI: 10.7270/Q25B01NJ
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus (A/Puerto Rico/8/34/Mount Sinai(...)
BDBM5017
PNG
((1R,3R,4S)-3-(Acetylamino-methyl)-4-guanidino-cycl...)
Show SMILES [#6]-[#6](=O)-[#7]-[#6]-[#6@H]-1-[#6]-[#6@H](-[#6]-[#6@@H]-1\[#7]=[#6](\[#7])-[#7])-[#6](-[#8])=O |r|
Show InChI InChI=1S/C10H18N4O3/c1-5(15)13-4-7-2-6(9(16)17)3-8(7)14-10(11)12/h6-8H,2-4H2,1H3,(H,13,15)(H,16,17)(H4,11,12,14)/t6-,7-,8+/m1/s1
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n/an/a 1.15E+5n/an/an/an/an/an/a



BioCryst Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
inhibitory concentration required to inhibit neuraminidase enzyme from different strains of influenza A virus


J Med Chem 43: 3482-6 (2000)


BindingDB Entry DOI: 10.7270/Q2Q81DSJ
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus (A/Puerto Rico/8/34/Mount Sinai(...)
BDBM50078331
PNG
(3-(1-Ethyl-propylamino)-4-(2-oxo-pyrrolidin-1-yl)-...)
Show SMILES CCC(CC)Nc1cc(ccc1N1CCCC1=O)C(O)=O
Show InChI InChI=1S/C16H22N2O3/c1-3-12(4-2)17-13-10-11(16(20)21)7-8-14(13)18-9-5-6-15(18)19/h7-8,10,12,17H,3-6,9H2,1-2H3,(H,20,21)
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n/an/a 2.22E+5n/an/an/an/an/an/a



University of Alabama at Birmingham

Curated by ChEMBL


Assay Description
In vitro inhibitory activity of the compound against H1N9 Influenza A Neuraminidase.


J Med Chem 42: 2332-43 (1999)


Article DOI: 10.1021/jm980707k
BindingDB Entry DOI: 10.7270/Q25B01NJ
More data for this
Ligand-Target Pair
Neuraminidase


(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: 10.1016/s0968-0896(99)00197-2
BindingDB Entry DOI: 10.7270/Q2Z036CV
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza B virus (B/Lee/40))
BDBM4723
PNG
(3,5-dicarbamimidamido-4-acetamidobenzoic acid | Be...)
Show SMILES [#6]-[#6](=O)-[#7]-c1c(cc(cc1\[#7]=[#6](/[#7])-[#7])-[#6](-[#8])=O)\[#7]=[#6](/[#7])-[#7]
Show InChI InChI=1S/C11H15N7O3/c1-4(19)16-8-6(17-10(12)13)2-5(9(20)21)3-7(8)18-11(14)15/h2-3H,1H3,(H,16,19)(H,20,21)(H4,12,13,17)(H4,14,15,18)
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n/an/a 2.50E+5n/an/an/an/an/an/a



University of Alabama at Birmingham

Curated by ChEMBL


Assay Description
In vitro inhibitory activity of the compound against B/Lee/40 Influenza B Neuraminidase.


J Med Chem 42: 2332-43 (1999)


Article DOI: 10.1021/jm980707k
BindingDB Entry DOI: 10.7270/Q25B01NJ
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus (A/Puerto Rico/8/34/Mount Sinai(...)
BDBM5278
PNG
(3-carbamimidamido-4-(2-oxopyrrolidin-1-yl)benzoic ...)
Show SMILES NC(=N)Nc1cc(ccc1N1CCCC1=O)C(O)=O
Show InChI InChI=1S/C12H14N4O3/c13-12(14)15-8-6-7(11(18)19)3-4-9(8)16-5-1-2-10(16)17/h3-4,6H,1-2,5H2,(H,18,19)(H4,13,14,15)
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n/an/a 2.50E+5n/an/an/an/an/an/a



University of Alabama at Birmingham

Curated by ChEMBL


Assay Description
In vitro inhibitory activity of the compound against H1N9 Influenza A Neuraminidase.


J Med Chem 42: 2332-43 (1999)


Article DOI: 10.1021/jm980707k
BindingDB Entry DOI: 10.7270/Q25B01NJ
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza B virus (B/Lee/40))
BDBM50078325
PNG
(4-(2-Aminomethyl-5-oxo-pyrrolidin-1-yl)-3-guanidin...)
Show SMILES [#7]-[#6]-[#6]-1-[#6]-[#6]-[#6](=O)-[#7]-1-c1ccc(cc1\[#7]=[#6](/[#7])-[#7])-[#6](-[#8])=O
Show InChI InChI=1S/C13H17N5O3/c14-6-8-2-4-11(19)18(8)10-3-1-7(12(20)21)5-9(10)17-13(15)16/h1,3,5,8H,2,4,6,14H2,(H,20,21)(H4,15,16,17)
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n/an/a 5.00E+5n/an/an/an/an/an/a



University of Alabama at Birmingham

Curated by ChEMBL


Assay Description
In vitro inhibitory activity of the compound against B/Lee/40 Influenza B Neuraminidase.


J Med Chem 42: 2332-43 (1999)


Article DOI: 10.1021/jm980707k
BindingDB Entry DOI: 10.7270/Q25B01NJ
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus (A/Puerto Rico/8/34/Mount Sinai(...)
BDBM50078326
PNG
(4-(2,2-Bis-hydroxymethyl-5-oxo-pyrrolidin-1-yl)-be...)
Show SMILES OCC1(CO)CCC(=O)N1c1ccc(cc1)C(O)=O
Show InChI InChI=1S/C13H15NO5/c15-7-13(8-16)6-5-11(17)14(13)10-3-1-9(2-4-10)12(18)19/h1-4,15-16H,5-8H2,(H,18,19)
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n/an/a 7.60E+5n/an/an/an/an/an/a



University of Alabama at Birmingham

Curated by ChEMBL


Assay Description
In vitro inhibitory activity of the compound against H1N9 Influenza A Neuraminidase.


J Med Chem 42: 2332-43 (1999)


Article DOI: 10.1021/jm980707k
BindingDB Entry DOI: 10.7270/Q25B01NJ
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza B virus (B/Lee/40))
BDBM5278
PNG
(3-carbamimidamido-4-(2-oxopyrrolidin-1-yl)benzoic ...)
Show SMILES NC(=N)Nc1cc(ccc1N1CCCC1=O)C(O)=O
Show InChI InChI=1S/C12H14N4O3/c13-12(14)15-8-6-7(11(18)19)3-4-9(8)16-5-1-2-10(16)17/h3-4,6H,1-2,5H2,(H,18,19)(H4,13,14,15)
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n/an/a 1.00E+6n/an/an/an/an/an/a



University of Alabama at Birmingham

Curated by ChEMBL


Assay Description
In vitro inhibitory activity of the compound against B/Lee/40 Influenza B Neuraminidase.


J Med Chem 42: 2332-43 (1999)


Article DOI: 10.1021/jm980707k
BindingDB Entry DOI: 10.7270/Q25B01NJ
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus (A/Puerto Rico/8/34/Mount Sinai(...)
BDBM50078325
PNG
(4-(2-Aminomethyl-5-oxo-pyrrolidin-1-yl)-3-guanidin...)
Show SMILES [#7]-[#6]-[#6]-1-[#6]-[#6]-[#6](=O)-[#7]-1-c1ccc(cc1\[#7]=[#6](/[#7])-[#7])-[#6](-[#8])=O
Show InChI InChI=1S/C13H17N5O3/c14-6-8-2-4-11(19)18(8)10-3-1-7(12(20)21)5-9(10)17-13(15)16/h1,3,5,8H,2,4,6,14H2,(H,20,21)(H4,15,16,17)
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n/an/a 2.60E+6n/an/an/an/an/an/a



University of Alabama at Birmingham

Curated by ChEMBL


Assay Description
In vitro inhibitory activity of the compound against H1N9 Influenza A Neuraminidase.


J Med Chem 42: 2332-43 (1999)


Article DOI: 10.1021/jm980707k
BindingDB Entry DOI: 10.7270/Q25B01NJ
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza B virus (B/Lee/40))
BDBM50078331
PNG
(3-(1-Ethyl-propylamino)-4-(2-oxo-pyrrolidin-1-yl)-...)
Show SMILES CCC(CC)Nc1cc(ccc1N1CCCC1=O)C(O)=O
Show InChI InChI=1S/C16H22N2O3/c1-3-12(4-2)17-13-10-11(16(20)21)7-8-14(13)18-9-5-6-15(18)19/h7-8,10,12,17H,3-6,9H2,1-2H3,(H,20,21)
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n/an/a>5.00E+6n/an/an/an/an/an/a



University of Alabama at Birmingham

Curated by ChEMBL


Assay Description
In vitro inhibitory activity of the compound against B/Lee/40 Influenza B Neuraminidase.


J Med Chem 42: 2332-43 (1999)


Article DOI: 10.1021/jm980707k
BindingDB Entry DOI: 10.7270/Q25B01NJ
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza B virus (B/Lee/40))
BDBM50078326
PNG
(4-(2,2-Bis-hydroxymethyl-5-oxo-pyrrolidin-1-yl)-be...)
Show SMILES OCC1(CO)CCC(=O)N1c1ccc(cc1)C(O)=O
Show InChI InChI=1S/C13H15NO5/c15-7-13(8-16)6-5-11(17)14(13)10-3-1-9(2-4-10)12(18)19/h1-4,15-16H,5-8H2,(H,18,19)
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n/an/a>8.00E+6n/an/an/an/an/an/a



University of Alabama at Birmingham

Curated by ChEMBL


Assay Description
In vitro inhibitory activity of the compound against B/Lee/40 Influenza B Neuraminidase.


J Med Chem 42: 2332-43 (1999)


Article DOI: 10.1021/jm980707k
BindingDB Entry DOI: 10.7270/Q25B01NJ
More data for this
Ligand-Target Pair
Neuraminidase


(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: 10.1016/s0968-0896(99)00197-2
BindingDB Entry DOI: 10.7270/Q2Z036CV
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Neuraminidase


(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: 10.1016/s0968-0896(99)00197-2
BindingDB Entry DOI: 10.7270/Q2Z036CV
More data for this
Ligand-Target Pair