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Compile Data Set for Download or QSAR

Found 19 hits Enz. Inhib. hit(s) with all data for entry = 707   
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
Hemagglutinin


(Influenza A virus (A/Shangdong/9/93(H3N2)))
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=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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Article
1 -53.4 5n/an/an/an/a6.537



Gilead Sciences Inc.



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 Lett 7: 1837-42 (1997)


Article DOI: 10.1016/S0960-894X(97)00333-8
BindingDB Entry DOI: 10.7270/Q2FX77MK
More data for this
Ligand-Target Pair
Hemagglutinin


(Influenza A virus (A/Shangdong/9/93(H3N2)))
BDBM5210
PNG
(3-carbamimidamido-4-acetamido-5-[(1S,2R)-1,2,3-tri...)
Show SMILES CC(=O)Nc1c(cc(cc1[C@H](O)[C@H](O)CO)C(O)=O)N=C(N)N |r|
Show InChI InChI=1S/C13H18N4O6/c1-5(19)16-10-7(11(21)9(20)4-18)2-6(12(22)23)3-8(10)17-13(14)15/h2-3,9,11,18,20-21H,4H2,1H3,(H,16,19)(H,22,23)(H4,14,15,17)/t9-,11+/m1/s1
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>1.00E+5>-23.7>1.00E+5n/an/an/an/a6.537



Gilead Sciences Inc.



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 Lett 7: 1837-42 (1997)


Article DOI: 10.1016/S0960-894X(97)00333-8
BindingDB Entry DOI: 10.7270/Q2FX77MK
More data for this
Ligand-Target Pair
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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Article
n/an/a 1n/an/an/an/a6.537



Gilead Sciences Inc.



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 Lett 7: 1837-42 (1997)


Article DOI: 10.1016/S0960-894X(97)00333-8
BindingDB Entry DOI: 10.7270/Q2FX77MK
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Neuraminidase


(Influenza A virus (A/Puerto Rico/8/34/Mount Sinai(...)
BDBM50289699
PNG
((3R,4R,5S)-4-Acetylamino-5-guanidino-3-propoxy-cyc...)
Show SMILES [#6]-[#6]-[#6]-[#8]-[#6@@H]-1-[#6]=[#6](-[#6]-[#6@H](\[#7]=[#6](\[#7])-[#7])-[#6@H]-1-[#7]-[#6](-[#6])=O)-[#6](-[#8])=O |c:5|
Show InChI InChI=1S/C13H22N4O4/c1-3-4-21-10-6-8(12(19)20)5-9(17-13(14)15)11(10)16-7(2)18/h6,9-11H,3-5H2,1-2H3,(H,16,18)(H,19,20)(H4,14,15,17)/t9-,10+,11+/m0/s1
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n/an/a 1.80n/an/an/an/an/an/a



Gilead Sciences Inc.



Assay Description
Inhibition of neuraminidase of influenza A/PR/8/34(H1N1)


Bioorg Med Chem Lett 7: 1837-42 (1997)


Article DOI: 10.1016/S0960-894X(97)00333-8
BindingDB Entry DOI: 10.7270/Q2FX77MK
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus (A/Puerto Rico/8/34/Mount Sinai(...)
BDBM5009
PNG
((3R,4R,5S)-4-Acetamido-5-guanidinyl-3-propoxy-1-cy...)
Show SMILES CCCO[C@@H]1C=C(C[C@H](N=C(N)N)[C@H]1NC(C)=O)C(O)=O |r,c:5|
Show InChI InChI=1S/C13H22N4O4/c1-3-4-21-10-6-8(12(19)20)5-9(17-13(14)15)11(10)16-7(2)18/h6,9-11H,3-5H2,1-2H3,(H,16,18)(H,19,20)(H4,14,15,17)/t9-,10+,11+/m0/s1
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n/an/a 1.80n/an/an/an/a6.537



Gilead Sciences Inc.



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 Lett 7: 1837-42 (1997)


Article DOI: 10.1016/S0960-894X(97)00333-8
BindingDB Entry DOI: 10.7270/Q2FX77MK
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus (A/Puerto Rico/8/34/Mount Sinai(...)
BDBM50289701
PNG
((3R,4R,5S)-4-Acetylamino-5-(N'-methyl-guanidino)-3...)
Show SMILES CCCO[C@@H]1C=C(C[C@H](N=C(N)NC)[C@H]1NC(C)=O)C(O)=O |w:10.10,c:5|
Show InChI InChI=1S/C14H24N4O4/c1-4-5-22-11-7-9(13(20)21)6-10(18-14(15)16-3)12(11)17-8(2)19/h7,10-12H,4-6H2,1-3H3,(H,17,19)(H,20,21)(H3,15,16,18)/t10-,11+,12+/m0/s1
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n/an/a 4.60n/an/an/an/an/an/a



Gilead Sciences Inc.



Assay Description
Inhibition of neuraminidase of influenza A/PR/8/34(H1N1)


Bioorg Med Chem Lett 7: 1837-42 (1997)


Article DOI: 10.1016/S0960-894X(97)00333-8
BindingDB Entry DOI: 10.7270/Q2FX77MK
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus (A/Puerto Rico/8/34/Mount Sinai(...)
BDBM5224
PNG
((3R,4R,5S)-4-acetamido-5-(2-methylcarbamimidamido)...)
Show SMILES CCCO[C@@H]1C=C(C[C@H](N=C(N)NC)[C@H]1NC(C)=O)C(O)=O |r,w:10.10,c:5|
Show InChI InChI=1S/C14H24N4O4/c1-4-5-22-11-7-9(13(20)21)6-10(18-14(15)16-3)12(11)17-8(2)19/h7,10-12H,4-6H2,1-3H3,(H,17,19)(H,20,21)(H3,15,16,18)/t10-,11+,12+/m0/s1
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n/an/a 4.60n/an/an/an/a6.537



Gilead Sciences Inc.



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 Lett 7: 1837-42 (1997)


Article DOI: 10.1016/S0960-894X(97)00333-8
BindingDB Entry DOI: 10.7270/Q2FX77MK
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus (A/Puerto Rico/8/34/Mount Sinai(...)
BDBM5216
PNG
((3R,4R,5S)-5-amino-3-(cyclopentyloxy)-4-acetamidoc...)
Show SMILES CC(=O)N[C@@H]1[C@@H](N)CC(=C[C@H]1OC1CCCC1)C(O)=O |r,c:8|
Show InChI InChI=1S/C14H22N2O4/c1-8(17)16-13-11(15)6-9(14(18)19)7-12(13)20-10-4-2-3-5-10/h7,10-13H,2-6,15H2,1H3,(H,16,17)(H,18,19)/t11-,12+,13+/m0/s1
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n/an/a 22n/an/an/an/a6.537



Gilead Sciences Inc.



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 Lett 7: 1837-42 (1997)


Article DOI: 10.1016/S0960-894X(97)00333-8
BindingDB Entry DOI: 10.7270/Q2FX77MK
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus (A/Puerto Rico/8/34/Mount Sinai(...)
BDBM4998
PNG
((3R,4R,5S)-5-amino-3-(cyclohexyloxy)-4-acetamidocy...)
Show SMILES CC(=O)N[C@@H]1[C@@H](N)CC(=C[C@H]1OC1CCCCC1)C(O)=O |r,c:8|
Show InChI InChI=1S/C15H24N2O4/c1-9(18)17-14-12(16)7-10(15(19)20)8-13(14)21-11-5-3-2-4-6-11/h8,11-14H,2-7,16H2,1H3,(H,17,18)(H,19,20)/t12-,13+,14+/m0/s1
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n/an/a 60n/an/an/an/a6.537



Gilead Sciences Inc.



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 Lett 7: 1837-42 (1997)


Article DOI: 10.1016/S0960-894X(97)00333-8
BindingDB Entry DOI: 10.7270/Q2FX77MK
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus (A/Puerto Rico/8/34/Mount Sinai(...)
BDBM5219
PNG
((3R,4R,5S)-5-amino-3-propoxy-4-(2,2,2-trifluoroace...)
Show SMILES CCCO[C@@H]1C=C(C[C@H](N)[C@H]1NC(=O)C(F)(F)F)C(O)=O |r,c:5|
Show InChI InChI=1S/C12H17F3N2O4/c1-2-3-21-8-5-6(10(18)19)4-7(16)9(8)17-11(20)12(13,14)15/h5,7-9H,2-4,16H2,1H3,(H,17,20)(H,18,19)/t7-,8+,9+/m0/s1
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n/an/a 100n/an/an/an/a6.537



Gilead Sciences Inc.



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 Lett 7: 1837-42 (1997)


Article DOI: 10.1016/S0960-894X(97)00333-8
BindingDB Entry DOI: 10.7270/Q2FX77MK
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus (A/Puerto Rico/8/34/Mount Sinai(...)
BDBM4983
PNG
((3R,4R,5S)-5-amino-4-acetamido-3-propoxycyclohex-1...)
Show SMILES CCCO[C@@H]1C=C(C[C@H](N)[C@H]1NC(C)=O)C(O)=O |r,c:5|
Show InChI InChI=1S/C12H20N2O4/c1-3-4-18-10-6-8(12(16)17)5-9(13)11(10)14-7(2)15/h6,9-11H,3-5,13H2,1-2H3,(H,14,15)(H,16,17)/t9-,10+,11+/m0/s1
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n/an/a 130n/an/an/an/a6.537



Gilead Sciences Inc.



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 Lett 7: 1837-42 (1997)


Article DOI: 10.1016/S0960-894X(97)00333-8
BindingDB Entry DOI: 10.7270/Q2FX77MK
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus (A/Puerto Rico/8/34/Mount Sinai(...)
BDBM50289700
PNG
((3R,4R,5S)-4-Acetylamino-5-formimidoylamino-3-prop...)
Show SMILES CCCO[C@@H]1C=C(C[C@H](NC=N)[C@H]1NC(C)=O)C(O)=O |c:5|
Show InChI InChI=1S/C13H21N3O4/c1-3-4-20-11-6-9(13(18)19)5-10(15-7-14)12(11)16-8(2)17/h6-7,10-12H,3-5H2,1-2H3,(H2,14,15)(H,16,17)(H,18,19)/t10-,11+,12+/m0/s1
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n/an/a 140n/an/an/an/an/an/a



Gilead Sciences Inc.



Assay Description
Inhibition of neuraminidase of influenza A/PR/8/34(H1N1)


Bioorg Med Chem Lett 7: 1837-42 (1997)


Article DOI: 10.1016/S0960-894X(97)00333-8
BindingDB Entry DOI: 10.7270/Q2FX77MK
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus (A/Puerto Rico/8/34/Mount Sinai(...)
BDBM5222
PNG
((3R,4R,5S)-4-acetamido-5-methanimidamido-3-propoxy...)
Show SMILES CCCO[C@@H]1C=C(C[C@H](N=CN)[C@H]1NC(C)=O)C(O)=O |r,w:10.10,c:5|
Show InChI InChI=1S/C13H21N3O4/c1-3-4-20-11-6-9(13(18)19)5-10(15-7-14)12(11)16-8(2)17/h6-7,10-12H,3-5H2,1-2H3,(H2,14,15)(H,16,17)(H,18,19)/t10-,11+,12+/m0/s1
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n/an/a 140n/an/an/an/a6.537



Gilead Sciences Inc.



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 Lett 7: 1837-42 (1997)


Article DOI: 10.1016/S0960-894X(97)00333-8
BindingDB Entry DOI: 10.7270/Q2FX77MK
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus (A/Puerto Rico/8/34/Mount Sinai(...)
BDBM5214
PNG
((3R,4R,5S)-5-amino-4-acetamido-3-(3,3,3-trifluorop...)
Show SMILES CC(=O)N[C@@H]1[C@@H](N)CC(=C[C@H]1OCCC(F)(F)F)C(O)=O |r,c:8|
Show InChI InChI=1S/C12H17F3N2O4/c1-6(18)17-10-8(16)4-7(11(19)20)5-9(10)21-3-2-12(13,14)15/h5,8-10H,2-4,16H2,1H3,(H,17,18)(H,19,20)/t8-,9+,10+/m0/s1
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n/an/a 225n/an/an/an/a6.537



Gilead Sciences Inc.



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 Lett 7: 1837-42 (1997)


Article DOI: 10.1016/S0960-894X(97)00333-8
BindingDB Entry DOI: 10.7270/Q2FX77MK
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus (A/Puerto Rico/8/34/Mount Sinai(...)
BDBM5001
PNG
((3R,4R,5S)-5-amino-4-acetamido-3-phenoxycyclohex-1...)
Show SMILES CC(=O)N[C@@H]1[C@@H](N)CC(=C[C@H]1Oc1ccccc1)C(O)=O |r,c:8|
Show InChI InChI=1S/C15H18N2O4/c1-9(18)17-14-12(16)7-10(15(19)20)8-13(14)21-11-5-3-2-4-6-11/h2-6,8,12-14H,7,16H2,1H3,(H,17,18)(H,19,20)/t12-,13+,14+/m0/s1
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n/an/a 530n/an/an/an/a6.537



Gilead Sciences Inc.



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 Lett 7: 1837-42 (1997)


Article DOI: 10.1016/S0960-894X(97)00333-8
BindingDB Entry DOI: 10.7270/Q2FX77MK
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus (A/Puerto Rico/8/34/Mount Sinai(...)
BDBM5220
PNG
((3R,4R,5S)-5-amino-4-propanamido-3-propoxycyclohex...)
Show SMILES CCCO[C@@H]1C=C(C[C@H](N)[C@H]1NC(=O)CC)C(O)=O |r,c:5|
Show InChI InChI=1S/C13H22N2O4/c1-3-5-19-10-7-8(13(17)18)6-9(14)12(10)15-11(16)4-2/h7,9-10,12H,3-6,14H2,1-2H3,(H,15,16)(H,17,18)/t9-,10+,12+/m0/s1
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n/an/a 1.50E+3n/an/an/an/a6.537



Gilead Sciences Inc.



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 Lett 7: 1837-42 (1997)


Article DOI: 10.1016/S0960-894X(97)00333-8
BindingDB Entry DOI: 10.7270/Q2FX77MK
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus (A/Puerto Rico/8/34/Mount Sinai(...)
BDBM5213
PNG
((3R,4R,5S)-5-amino-4-acetamido-3-(methoxymethoxy)c...)
Show SMILES COCO[C@@H]1C=C(C[C@H](N)[C@H]1NC(C)=O)C(O)=O |r,c:5|
Show InChI InChI=1S/C11H18N2O5/c1-6(14)13-10-8(12)3-7(11(15)16)4-9(10)18-5-17-2/h4,8-10H,3,5,12H2,1-2H3,(H,13,14)(H,15,16)/t8-,9+,10+/m0/s1
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n/an/a 2.00E+3n/an/an/an/a6.537



Gilead Sciences Inc.



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 Lett 7: 1837-42 (1997)


Article DOI: 10.1016/S0960-894X(97)00333-8
BindingDB Entry DOI: 10.7270/Q2FX77MK
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus (A/Puerto Rico/8/34/Mount Sinai(...)
BDBM5215
PNG
((3R,4R,5S)-5-amino-4-acetamido-3-(prop-2-en-1-ylox...)
Show SMILES CC(=O)N[C@@H]1[C@@H](N)CC(=C[C@H]1OCC=C)C(O)=O |r,c:8|
Show InChI InChI=1S/C12H18N2O4/c1-3-4-18-10-6-8(12(16)17)5-9(13)11(10)14-7(2)15/h3,6,9-11H,1,4-5,13H2,2H3,(H,14,15)(H,16,17)/t9-,10+,11+/m0/s1
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n/an/a 2.20E+3n/an/an/an/a6.537



Gilead Sciences Inc.



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 Lett 7: 1837-42 (1997)


Article DOI: 10.1016/S0960-894X(97)00333-8
BindingDB Entry DOI: 10.7270/Q2FX77MK
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus (A/Puerto Rico/8/34/Mount Sinai(...)
BDBM5221
PNG
((3R,4R,5S)-5-amino-4-methanesulfonamido-3-propoxyc...)
Show SMILES CCCO[C@@H]1C=C(C[C@H](N)[C@H]1NS(C)(=O)=O)C(O)=O |r,c:5|
Show InChI InChI=1S/C11H20N2O5S/c1-3-4-18-9-6-7(11(14)15)5-8(12)10(9)13-19(2,16)17/h6,8-10,13H,3-5,12H2,1-2H3,(H,14,15)/t8-,9+,10+/m0/s1
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UniChem

Patents

Article
n/an/a 2.50E+4n/an/an/an/a6.537



Gilead Sciences Inc.



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 Lett 7: 1837-42 (1997)


Article DOI: 10.1016/S0960-894X(97)00333-8
BindingDB Entry DOI: 10.7270/Q2FX77MK
More data for this
Ligand-Target Pair