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Compile Data Set for Download or QSAR

Found 38 hits with Last Name = 'macarthur' and Initial = 'h'   
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/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 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 10: 1257-60 (2000)


Article DOI: 10.1016/j.bmcl.2006.03.049
BindingDB Entry DOI: 10.7270/Q22R3PWW
More data for this
Ligand-Target Pair
Neuraminidase B


(Influenza B virus (B/Lee/40))
BDBM5252
PNG
((3R,4R,5S)-5-amino-4-acetamido-3-(piperidin-1-yl)c...)
Show SMILES CC(=O)N[C@@H]1[C@@H](N)CC(=C[C@H]1N1CCCCC1)C(O)=O |r,c:8|
Show InChI InChI=1S/C14H23N3O3/c1-9(18)16-13-11(15)7-10(14(19)20)8-12(13)17-5-3-2-4-6-17/h8,11-13H,2-7,15H2,1H3,(H,16,18)(H,19,20)/t11-,12+,13+/m0/s1
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n/an/a 4n/an/an/an/an/an/a



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 10: 1257-60 (2000)


Article DOI: 10.1016/j.bmcl.2006.03.049
BindingDB Entry DOI: 10.7270/Q22R3PWW
More data for this
Ligand-Target Pair
Neuraminidase B


(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 4n/an/an/an/an/an/a



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 10: 1257-60 (2000)


Article DOI: 10.1016/j.bmcl.2006.03.049
BindingDB Entry DOI: 10.7270/Q22R3PWW
More data for this
Ligand-Target Pair
Neuraminidase B


(Influenza B virus (B/Lee/40))
BDBM5253
PNG
((3R,4R,5S)-5-amino-3-(azepan-1-yl)-4-acetamidocycl...)
Show SMILES CC(=O)N[C@@H]1[C@@H](N)CC(=C[C@H]1N1CCCCCC1)C(O)=O |r,c:8|
Show InChI InChI=1S/C15H25N3O3/c1-10(19)17-14-12(16)8-11(15(20)21)9-13(14)18-6-4-2-3-5-7-18/h9,12-14H,2-8,16H2,1H3,(H,17,19)(H,20,21)/t12-,13+,14+/m0/s1
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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 10: 1257-60 (2000)


Article DOI: 10.1016/j.bmcl.2006.03.049
BindingDB Entry DOI: 10.7270/Q22R3PWW
More data for this
Ligand-Target Pair
Neuraminidase A


(Influenza A virus (A/Puerto Rico/8/34/Mount Sinai(...)
BDBM5263
PNG
((3R,4R,5S)-5-amino-4-acetamido-3-[(2R)-2-(hydroxym...)
Show SMILES CC(=O)N[C@@H]1[C@@H](N)CC(=C[C@H]1N1CCCCC[C@@H]1CO)C(O)=O |r,c:8|
Show InChI InChI=1S/C16H27N3O4/c1-10(21)18-15-13(17)7-11(16(22)23)8-14(15)19-6-4-2-3-5-12(19)9-20/h8,12-15,20H,2-7,9,17H2,1H3,(H,18,21)(H,22,23)/t12-,13+,14-,15-/m1/s1
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n/an/a 8n/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 10: 1257-60 (2000)


Article DOI: 10.1016/j.bmcl.2006.03.049
BindingDB Entry DOI: 10.7270/Q22R3PWW
More data for this
Ligand-Target Pair
Neuraminidase B


(Influenza B virus (B/Lee/40))
BDBM5263
PNG
((3R,4R,5S)-5-amino-4-acetamido-3-[(2R)-2-(hydroxym...)
Show SMILES CC(=O)N[C@@H]1[C@@H](N)CC(=C[C@H]1N1CCCCC[C@@H]1CO)C(O)=O |r,c:8|
Show InChI InChI=1S/C16H27N3O4/c1-10(21)18-15-13(17)7-11(16(22)23)8-14(15)19-6-4-2-3-5-12(19)9-20/h8,12-15,20H,2-7,9,17H2,1H3,(H,18,21)(H,22,23)/t12-,13+,14-,15-/m1/s1
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n/an/a 14n/an/an/an/an/an/a



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 10: 1257-60 (2000)


Article DOI: 10.1016/j.bmcl.2006.03.049
BindingDB Entry DOI: 10.7270/Q22R3PWW
More data for this
Ligand-Target Pair
Neuraminidase B


(Influenza B virus (B/Lee/40))
BDBM5254
PNG
((3R,4R,5S)-5-amino-3-(azocan-1-yl)-4-acetamidocycl...)
Show SMILES CC(=O)N[C@@H]1[C@@H](N)CC(=C[C@H]1N1CCCCCCC1)C(O)=O |r,c:8|
Show InChI InChI=1S/C16H27N3O3/c1-11(20)18-15-13(17)9-12(16(21)22)10-14(15)19-7-5-3-2-4-6-8-19/h10,13-15H,2-9,17H2,1H3,(H,18,20)(H,21,22)/t13-,14+,15+/m0/s1
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n/an/a 14n/an/an/an/an/an/a



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 10: 1257-60 (2000)


Article DOI: 10.1016/j.bmcl.2006.03.049
BindingDB Entry DOI: 10.7270/Q22R3PWW
More data for this
Ligand-Target Pair
Neuraminidase A


(Influenza A virus (A/Puerto Rico/8/34/Mount Sinai(...)
BDBM5252
PNG
((3R,4R,5S)-5-amino-4-acetamido-3-(piperidin-1-yl)c...)
Show SMILES CC(=O)N[C@@H]1[C@@H](N)CC(=C[C@H]1N1CCCCC1)C(O)=O |r,c:8|
Show InChI InChI=1S/C14H23N3O3/c1-9(18)16-13-11(15)7-10(14(19)20)8-12(13)17-5-3-2-4-6-17/h8,11-13H,2-7,15H2,1H3,(H,16,18)(H,19,20)/t11-,12+,13+/m0/s1
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n/an/a 25n/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 10: 1257-60 (2000)


Article DOI: 10.1016/j.bmcl.2006.03.049
BindingDB Entry DOI: 10.7270/Q22R3PWW
More data for this
Ligand-Target Pair
Neuraminidase A


(Influenza A virus (A/Puerto Rico/8/34/Mount Sinai(...)
BDBM5254
PNG
((3R,4R,5S)-5-amino-3-(azocan-1-yl)-4-acetamidocycl...)
Show SMILES CC(=O)N[C@@H]1[C@@H](N)CC(=C[C@H]1N1CCCCCCC1)C(O)=O |r,c:8|
Show InChI InChI=1S/C16H27N3O3/c1-11(20)18-15-13(17)9-12(16(21)22)10-14(15)19-7-5-3-2-4-6-8-19/h10,13-15H,2-9,17H2,1H3,(H,18,20)(H,21,22)/t13-,14+,15+/m0/s1
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n/an/a 26n/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 10: 1257-60 (2000)


Article DOI: 10.1016/j.bmcl.2006.03.049
BindingDB Entry DOI: 10.7270/Q22R3PWW
More data for this
Ligand-Target Pair
Neuraminidase B


(Influenza B virus (B/Lee/40))
BDBM5262
PNG
((3R,4R,5S)-5-amino-3-{8-azabicyclo[3.2.1]octan-8-y...)
Show SMILES CC(=O)N[C@@H]1[C@@H](N)CC(=C[C@H]1N1C2CCC1CCC2)C(O)=O |r,c:8|
Show InChI InChI=1S/C16H25N3O3/c1-9(20)18-15-13(17)7-10(16(21)22)8-14(15)19-11-3-2-4-12(19)6-5-11/h8,11-15H,2-7,17H2,1H3,(H,18,20)(H,21,22)/t11?,12?,13-,14+,15+/m0/s1
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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 10: 1257-60 (2000)


Article DOI: 10.1016/j.bmcl.2006.03.049
BindingDB Entry DOI: 10.7270/Q22R3PWW
More data for this
Ligand-Target Pair
Neuraminidase B


(Influenza B virus (B/Lee/40))
BDBM5257
PNG
((3R,4R,5S)-5-amino-4-acetamido-3-(morpholin-4-yl)c...)
Show SMILES CC(=O)N[C@@H]1[C@@H](N)CC(=C[C@H]1N1CCOCC1)C(O)=O |r,c:8|
Show InChI InChI=1S/C13H21N3O4/c1-8(17)15-12-10(14)6-9(13(18)19)7-11(12)16-2-4-20-5-3-16/h7,10-12H,2-6,14H2,1H3,(H,15,17)(H,18,19)/t10-,11+,12+/m0/s1
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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 10: 1257-60 (2000)


Article DOI: 10.1016/j.bmcl.2006.03.049
BindingDB Entry DOI: 10.7270/Q22R3PWW
More data for this
Ligand-Target Pair
Neuraminidase B


(Influenza B virus (B/Lee/40))
BDBM5251
PNG
((3R,4R,5S)-5-amino-4-acetamido-3-(pyrrolidin-1-yl)...)
Show SMILES CC(=O)N[C@@H]1[C@@H](N)CC(=C[C@H]1N1CCCC1)C(O)=O |r,c:8|
Show InChI InChI=1S/C13H21N3O3/c1-8(17)15-12-10(14)6-9(13(18)19)7-11(12)16-4-2-3-5-16/h7,10-12H,2-6,14H2,1H3,(H,15,17)(H,18,19)/t10-,11+,12+/m0/s1
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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 10: 1257-60 (2000)


Article DOI: 10.1016/j.bmcl.2006.03.049
BindingDB Entry DOI: 10.7270/Q22R3PWW
More data for this
Ligand-Target Pair
Neuraminidase A


(Influenza A virus (A/Puerto Rico/8/34/Mount Sinai(...)
BDBM5262
PNG
((3R,4R,5S)-5-amino-3-{8-azabicyclo[3.2.1]octan-8-y...)
Show SMILES CC(=O)N[C@@H]1[C@@H](N)CC(=C[C@H]1N1C2CCC1CCC2)C(O)=O |r,c:8|
Show InChI InChI=1S/C16H25N3O3/c1-9(20)18-15-13(17)7-10(16(21)22)8-14(15)19-11-3-2-4-12(19)6-5-11/h8,11-15H,2-7,17H2,1H3,(H,18,20)(H,21,22)/t11?,12?,13-,14+,15+/m0/s1
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n/an/a 32n/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 10: 1257-60 (2000)


Article DOI: 10.1016/j.bmcl.2006.03.049
BindingDB Entry DOI: 10.7270/Q22R3PWW
More data for this
Ligand-Target Pair
Neuraminidase A


(Influenza A virus (A/Puerto Rico/8/34/Mount Sinai(...)
BDBM5253
PNG
((3R,4R,5S)-5-amino-3-(azepan-1-yl)-4-acetamidocycl...)
Show SMILES CC(=O)N[C@@H]1[C@@H](N)CC(=C[C@H]1N1CCCCCC1)C(O)=O |r,c:8|
Show InChI InChI=1S/C15H25N3O3/c1-10(19)17-14-12(16)8-11(15(20)21)9-13(14)18-6-4-2-3-5-7-18/h9,12-14H,2-8,16H2,1H3,(H,17,19)(H,20,21)/t12-,13+,14+/m0/s1
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n/an/a 35n/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 10: 1257-60 (2000)


Article DOI: 10.1016/j.bmcl.2006.03.049
BindingDB Entry DOI: 10.7270/Q22R3PWW
More data for this
Ligand-Target Pair
Neuraminidase A


(Influenza A virus (A/Puerto Rico/8/34/Mount Sinai(...)
BDBM5261
PNG
((3R,4R,5S)-5-amino-4-acetamido-3-(4-propylpiperidi...)
Show SMILES CCCC1CCN(CC1)[C@@H]1C=C(C[C@H](N)[C@H]1NC(C)=O)C(O)=O |r,c:11|
Show InChI InChI=1S/C17H29N3O3/c1-3-4-12-5-7-20(8-6-12)15-10-13(17(22)23)9-14(18)16(15)19-11(2)21/h10,12,14-16H,3-9,18H2,1-2H3,(H,19,21)(H,22,23)/t14-,15+,16+/m0/s1
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n/an/a 40n/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 10: 1257-60 (2000)


Article DOI: 10.1016/j.bmcl.2006.03.049
BindingDB Entry DOI: 10.7270/Q22R3PWW
More data for this
Ligand-Target Pair
Neuraminidase B


(Influenza B virus (B/Lee/40))
BDBM5255
PNG
((3R,4R,5S)-5-amino-3-(azonan-1-yl)-4-acetamidocycl...)
Show SMILES CC(=O)N[C@@H]1[C@@H](N)CC(=C[C@H]1N1CCCCCCCC1)C(O)=O |r,c:8|
Show InChI InChI=1S/C17H29N3O3/c1-12(21)19-16-14(18)10-13(17(22)23)11-15(16)20-8-6-4-2-3-5-7-9-20/h11,14-16H,2-10,18H2,1H3,(H,19,21)(H,22,23)/t14-,15+,16+/m0/s1
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n/an/a 41n/an/an/an/an/an/a



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 10: 1257-60 (2000)


Article DOI: 10.1016/j.bmcl.2006.03.049
BindingDB Entry DOI: 10.7270/Q22R3PWW
More data for this
Ligand-Target Pair
Carboxylesterase


(Sus scrofa)
BDBM50022772
PNG
(CHEMBL1025 | Diisopropoxyphosphoryl fluoride | Dii...)
Show SMILES CC(C)OP(F)(=O)OC(C)C
Show InChI InChI=1S/C6H14FO3P/c1-5(2)9-11(7,8)10-6(3)4/h5-6H,1-4H3
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n/an/a 50n/an/an/an/an/an/a



Gilead Sciences, Inc.

Curated by ChEMBL


Assay Description
Inhibition of porcine liver carboxylesterase using [14C]GS7340 substrate


Antimicrob Agents Chemother 51: 543-50 (2007)


Article DOI: 10.1128/AAC.00968-06
BindingDB Entry DOI: 10.7270/Q2ZG6RW5
More data for this
Ligand-Target Pair
Neuraminidase A


(Influenza A virus (A/Puerto Rico/8/34/Mount Sinai(...)
BDBM5259
PNG
((3R,4R,5S)-5-amino-4-acetamido-3-(4-methylpiperidi...)
Show SMILES CC1CCN(CC1)[C@@H]1C=C(C[C@H](N)[C@H]1NC(C)=O)C(O)=O |r,c:9|
Show InChI InChI=1S/C15H25N3O3/c1-9-3-5-18(6-4-9)13-8-11(15(20)21)7-12(16)14(13)17-10(2)19/h8-9,12-14H,3-7,16H2,1-2H3,(H,17,19)(H,20,21)/t12-,13+,14+/m0/s1
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n/an/a 51n/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 10: 1257-60 (2000)


Article DOI: 10.1016/j.bmcl.2006.03.049
BindingDB Entry DOI: 10.7270/Q22R3PWW
More data for this
Ligand-Target Pair
Neuraminidase A


(Influenza A virus (A/Puerto Rico/8/34/Mount Sinai(...)
BDBM5260
PNG
((3R,4R,5S)-5-amino-4-acetamido-3-(4-ethylpiperidin...)
Show SMILES CCC1CCN(CC1)[C@@H]1C=C(C[C@H](N)[C@H]1NC(C)=O)C(O)=O |r,c:10|
Show InChI InChI=1S/C16H27N3O3/c1-3-11-4-6-19(7-5-11)14-9-12(16(21)22)8-13(17)15(14)18-10(2)20/h9,11,13-15H,3-8,17H2,1-2H3,(H,18,20)(H,21,22)/t13-,14+,15+/m0/s1
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n/an/a 52n/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 10: 1257-60 (2000)


Article DOI: 10.1016/j.bmcl.2006.03.049
BindingDB Entry DOI: 10.7270/Q22R3PWW
More data for this
Ligand-Target Pair
Neuraminidase B


(Influenza B virus (B/Lee/40))
BDBM5260
PNG
((3R,4R,5S)-5-amino-4-acetamido-3-(4-ethylpiperidin...)
Show SMILES CCC1CCN(CC1)[C@@H]1C=C(C[C@H](N)[C@H]1NC(C)=O)C(O)=O |r,c:10|
Show InChI InChI=1S/C16H27N3O3/c1-3-11-4-6-19(7-5-11)14-9-12(16(21)22)8-13(17)15(14)18-10(2)20/h9,11,13-15H,3-8,17H2,1-2H3,(H,18,20)(H,21,22)/t13-,14+,15+/m0/s1
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n/an/a 62n/an/an/an/an/an/a



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 10: 1257-60 (2000)


Article DOI: 10.1016/j.bmcl.2006.03.049
BindingDB Entry DOI: 10.7270/Q22R3PWW
More data for this
Ligand-Target Pair
Neuraminidase B


(Influenza B virus (B/Lee/40))
BDBM5259
PNG
((3R,4R,5S)-5-amino-4-acetamido-3-(4-methylpiperidi...)
Show SMILES CC1CCN(CC1)[C@@H]1C=C(C[C@H](N)[C@H]1NC(C)=O)C(O)=O |r,c:9|
Show InChI InChI=1S/C15H25N3O3/c1-9-3-5-18(6-4-9)13-8-11(15(20)21)7-12(16)14(13)17-10(2)19/h8-9,12-14H,3-7,16H2,1-2H3,(H,17,19)(H,20,21)/t12-,13+,14+/m0/s1
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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 10: 1257-60 (2000)


Article DOI: 10.1016/j.bmcl.2006.03.049
BindingDB Entry DOI: 10.7270/Q22R3PWW
More data for this
Ligand-Target Pair
Neuraminidase A


(Influenza A virus (A/Puerto Rico/8/34/Mount Sinai(...)
BDBM5255
PNG
((3R,4R,5S)-5-amino-3-(azonan-1-yl)-4-acetamidocycl...)
Show SMILES CC(=O)N[C@@H]1[C@@H](N)CC(=C[C@H]1N1CCCCCCCC1)C(O)=O |r,c:8|
Show InChI InChI=1S/C17H29N3O3/c1-12(21)19-16-14(18)10-13(17(22)23)11-15(16)20-8-6-4-2-3-5-7-9-20/h11,14-16H,2-10,18H2,1H3,(H,19,21)(H,22,23)/t14-,15+,16+/m0/s1
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n/an/a 75n/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 10: 1257-60 (2000)


Article DOI: 10.1016/j.bmcl.2006.03.049
BindingDB Entry DOI: 10.7270/Q22R3PWW
More data for this
Ligand-Target Pair
Neuraminidase B


(Influenza B virus (B/Lee/40))
BDBM5261
PNG
((3R,4R,5S)-5-amino-4-acetamido-3-(4-propylpiperidi...)
Show SMILES CCCC1CCN(CC1)[C@@H]1C=C(C[C@H](N)[C@H]1NC(C)=O)C(O)=O |r,c:11|
Show InChI InChI=1S/C17H29N3O3/c1-3-4-12-5-7-20(8-6-12)15-10-13(17(22)23)9-14(18)16(15)19-11(2)21/h10,12,14-16H,3-9,18H2,1-2H3,(H,19,21)(H,22,23)/t14-,15+,16+/m0/s1
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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 10: 1257-60 (2000)


Article DOI: 10.1016/j.bmcl.2006.03.049
BindingDB Entry DOI: 10.7270/Q22R3PWW
More data for this
Ligand-Target Pair
Neuraminidase B


(Influenza B virus (B/Lee/40))
BDBM5250
PNG
((3R,4R,5S)-5-amino-3-(azetidin-1-yl)-4-acetamidocy...)
Show SMILES CC(=O)N[C@@H]1[C@@H](N)CC(=C[C@H]1N1CCC1)C(O)=O |r,c:8|
Show InChI InChI=1S/C12H19N3O3/c1-7(16)14-11-9(13)5-8(12(17)18)6-10(11)15-3-2-4-15/h6,9-11H,2-5,13H2,1H3,(H,14,16)(H,17,18)/t9-,10+,11+/m0/s1
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n/an/a 99n/an/an/an/an/an/a



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 10: 1257-60 (2000)


Article DOI: 10.1016/j.bmcl.2006.03.049
BindingDB Entry DOI: 10.7270/Q22R3PWW
More data for this
Ligand-Target Pair
Neuraminidase A


(Influenza A virus (A/Puerto Rico/8/34/Mount Sinai(...)
BDBM5257
PNG
((3R,4R,5S)-5-amino-4-acetamido-3-(morpholin-4-yl)c...)
Show SMILES CC(=O)N[C@@H]1[C@@H](N)CC(=C[C@H]1N1CCOCC1)C(O)=O |r,c:8|
Show InChI InChI=1S/C13H21N3O4/c1-8(17)15-12-10(14)6-9(13(18)19)7-11(12)16-2-4-20-5-3-16/h7,10-12H,2-6,14H2,1H3,(H,15,17)(H,18,19)/t10-,11+,12+/m0/s1
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n/an/a 260n/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 10: 1257-60 (2000)


Article DOI: 10.1016/j.bmcl.2006.03.049
BindingDB Entry DOI: 10.7270/Q22R3PWW
More data for this
Ligand-Target Pair
Neuraminidase A


(Influenza A virus (A/Puerto Rico/8/34/Mount Sinai(...)
BDBM5256
PNG
((3R,4R,5S)-5-amino-3-(3,3-diethylazetidin-1-yl)-4-...)
Show SMILES CCC1(CC)CN(C1)[C@@H]1C=C(C[C@H](N)[C@H]1NC(C)=O)C(O)=O |r,c:10|
Show InChI InChI=1S/C16H27N3O3/c1-4-16(5-2)8-19(9-16)13-7-11(15(21)22)6-12(17)14(13)18-10(3)20/h7,12-14H,4-6,8-9,17H2,1-3H3,(H,18,20)(H,21,22)/t12-,13+,14+/m0/s1
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n/an/a 265n/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 10: 1257-60 (2000)


Article DOI: 10.1016/j.bmcl.2006.03.049
BindingDB Entry DOI: 10.7270/Q22R3PWW
More data for this
Ligand-Target Pair
Neuraminidase A


(Influenza A virus (A/Puerto Rico/8/34/Mount Sinai(...)
BDBM5251
PNG
((3R,4R,5S)-5-amino-4-acetamido-3-(pyrrolidin-1-yl)...)
Show SMILES CC(=O)N[C@@H]1[C@@H](N)CC(=C[C@H]1N1CCCC1)C(O)=O |r,c:8|
Show InChI InChI=1S/C13H21N3O3/c1-8(17)15-12-10(14)6-9(13(18)19)7-11(12)16-4-2-3-5-16/h7,10-12H,2-6,14H2,1H3,(H,15,17)(H,18,19)/t10-,11+,12+/m0/s1
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n/an/a 310n/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 10: 1257-60 (2000)


Article DOI: 10.1016/j.bmcl.2006.03.049
BindingDB Entry DOI: 10.7270/Q22R3PWW
More data for this
Ligand-Target Pair
Cathepsin A (CTSA)


(Homo sapiens (Human))
BDBM50199883
PNG
(3,4‐Dichloroisocoumarin (2) | 3,4-Dichloro-i...)
Show SMILES Clc1oc(=O)c2ccccc2c1Cl
Show InChI InChI=1S/C9H4Cl2O2/c10-7-5-3-1-2-4-6(5)9(12)13-8(7)11/h1-4H
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n/an/a 600n/an/an/an/an/an/a



Gilead Sciences, Inc.

Curated by ChEMBL


Assay Description
Inhibition of recombinant CatA using [14C]GS7340 substrate


Antimicrob Agents Chemother 51: 543-50 (2007)


Article DOI: 10.1128/AAC.00968-06
BindingDB Entry DOI: 10.7270/Q2ZG6RW5
More data for this
Ligand-Target Pair
Neuraminidase B


(Influenza B virus (B/Lee/40))
BDBM5256
PNG
((3R,4R,5S)-5-amino-3-(3,3-diethylazetidin-1-yl)-4-...)
Show SMILES CCC1(CC)CN(C1)[C@@H]1C=C(C[C@H](N)[C@H]1NC(C)=O)C(O)=O |r,c:10|
Show InChI InChI=1S/C16H27N3O3/c1-4-16(5-2)8-19(9-16)13-7-11(15(21)22)6-12(17)14(13)18-10(3)20/h7,12-14H,4-6,8-9,17H2,1-3H3,(H,18,20)(H,21,22)/t12-,13+,14+/m0/s1
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n/an/a 890n/an/an/an/an/an/a



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 10: 1257-60 (2000)


Article DOI: 10.1016/j.bmcl.2006.03.049
BindingDB Entry DOI: 10.7270/Q22R3PWW
More data for this
Ligand-Target Pair
Neuraminidase A


(Influenza A virus (A/Puerto Rico/8/34/Mount Sinai(...)
BDBM5250
PNG
((3R,4R,5S)-5-amino-3-(azetidin-1-yl)-4-acetamidocy...)
Show SMILES CC(=O)N[C@@H]1[C@@H](N)CC(=C[C@H]1N1CCC1)C(O)=O |r,c:8|
Show InChI InChI=1S/C12H19N3O3/c1-7(16)14-11-9(13)5-8(12(17)18)6-10(11)15-3-2-4-15/h6,9-11H,2-5,13H2,1H3,(H,14,16)(H,17,18)/t9-,10+,11+/m0/s1
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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 10: 1257-60 (2000)


Article DOI: 10.1016/j.bmcl.2006.03.049
BindingDB Entry DOI: 10.7270/Q22R3PWW
More data for this
Ligand-Target Pair
Neuraminidase A


(Influenza A virus (A/Puerto Rico/8/34/Mount Sinai(...)
BDBM5258
PNG
((3R,4R,5S)-5-amino-4-acetamido-3-(4-methylpiperazi...)
Show SMILES CN1CCN(CC1)[C@@H]1C=C(C[C@H](N)[C@H]1NC(C)=O)C(O)=O |r,c:9|
Show InChI InChI=1S/C14H24N4O3/c1-9(19)16-13-11(15)7-10(14(20)21)8-12(13)18-5-3-17(2)4-6-18/h8,11-13H,3-7,15H2,1-2H3,(H,16,19)(H,20,21)/t11-,12+,13+/m0/s1
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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 10: 1257-60 (2000)


Article DOI: 10.1016/j.bmcl.2006.03.049
BindingDB Entry DOI: 10.7270/Q22R3PWW
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50199883
PNG
(3,4‐Dichloroisocoumarin (2) | 3,4-Dichloro-i...)
Show SMILES Clc1oc(=O)c2ccccc2c1Cl
Show InChI InChI=1S/C9H4Cl2O2/c10-7-5-3-1-2-4-6(5)9(12)13-8(7)11/h1-4H
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n/an/a 3.00E+3n/an/an/an/an/an/a



Gilead Sciences, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human leukocyte elastase using [14C]GS7340 substrate


Antimicrob Agents Chemother 51: 543-50 (2007)


Article DOI: 10.1128/AAC.00968-06
BindingDB Entry DOI: 10.7270/Q2ZG6RW5
More data for this
Ligand-Target Pair
Cathepsin A (CTSA)


(Homo sapiens (Human))
BDBM50022772
PNG
(CHEMBL1025 | Diisopropoxyphosphoryl fluoride | Dii...)
Show SMILES CC(C)OP(F)(=O)OC(C)C
Show InChI InChI=1S/C6H14FO3P/c1-5(2)9-11(7,8)10-6(3)4/h5-6H,1-4H3
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Gilead Sciences, Inc.

Curated by ChEMBL


Assay Description
Inhibition of recombinant CatA using [14C]GS7340 substrate


Antimicrob Agents Chemother 51: 543-50 (2007)


Article DOI: 10.1128/AAC.00968-06
BindingDB Entry DOI: 10.7270/Q2ZG6RW5
More data for this
Ligand-Target Pair
Neuraminidase B


(Influenza B virus (B/Lee/40))
BDBM5258
PNG
((3R,4R,5S)-5-amino-4-acetamido-3-(4-methylpiperazi...)
Show SMILES CN1CCN(CC1)[C@@H]1C=C(C[C@H](N)[C@H]1NC(C)=O)C(O)=O |r,c:9|
Show InChI InChI=1S/C14H24N4O3/c1-9(19)16-13-11(15)7-10(14(20)21)8-12(13)18-5-3-17(2)4-6-18/h8,11-13H,3-7,15H2,1-2H3,(H,16,19)(H,20,21)/t11-,12+,13+/m0/s1
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n/an/a 2.30E+4n/an/an/an/an/an/a



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 10: 1257-60 (2000)


Article DOI: 10.1016/j.bmcl.2006.03.049
BindingDB Entry DOI: 10.7270/Q22R3PWW
More data for this
Ligand-Target Pair
Carboxylesterase


(Sus scrofa)
BDBM50199883
PNG
(3,4‐Dichloroisocoumarin (2) | 3,4-Dichloro-i...)
Show SMILES Clc1oc(=O)c2ccccc2c1Cl
Show InChI InChI=1S/C9H4Cl2O2/c10-7-5-3-1-2-4-6(5)9(12)13-8(7)11/h1-4H
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Gilead Sciences, Inc.

Curated by ChEMBL


Assay Description
Inhibition of porcine liver carboxylesterase using [14C]GS7340 substrate


Antimicrob Agents Chemother 51: 543-50 (2007)


Article DOI: 10.1128/AAC.00968-06
BindingDB Entry DOI: 10.7270/Q2ZG6RW5
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50157741
PNG
(CHEMBL374508 | E-64 | E64)
Show SMILES [#6]-[#6](-[#6])-[#6]-[#6@H](-[#7]-[#6](=O)-[#6@H]-1-[#8]-[#6@@H]-1-[#6](-[#8])=O)-[#6](=O)-[#7]-[#6]-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7] |r|
Show InChI InChI=1S/C15H27N5O5/c1-8(2)7-9(20-13(22)10-11(25-10)14(23)24)12(21)18-5-3-4-6-19-15(16)17/h8-11H,3-7H2,1-2H3,(H,18,21)(H,20,22)(H,23,24)(H4,16,17,19)/t9-,10-,11-/m0/s1
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Gilead Sciences, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human leukocyte elastase using [14C]GS7340 substrate


Antimicrob Agents Chemother 51: 543-50 (2007)


Article DOI: 10.1128/AAC.00968-06
BindingDB Entry DOI: 10.7270/Q2ZG6RW5
More data for this
Ligand-Target Pair
Carboxylesterase


(Sus scrofa)
BDBM50157741
PNG
(CHEMBL374508 | E-64 | E64)
Show SMILES [#6]-[#6](-[#6])-[#6]-[#6@H](-[#7]-[#6](=O)-[#6@H]-1-[#8]-[#6@@H]-1-[#6](-[#8])=O)-[#6](=O)-[#7]-[#6]-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7] |r|
Show InChI InChI=1S/C15H27N5O5/c1-8(2)7-9(20-13(22)10-11(25-10)14(23)24)12(21)18-5-3-4-6-19-15(16)17/h8-11H,3-7H2,1-2H3,(H,18,21)(H,20,22)(H,23,24)(H4,16,17,19)/t9-,10-,11-/m0/s1
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Gilead Sciences, Inc.

Curated by ChEMBL


Assay Description
Inhibition of porcine liver carboxylesterase using [14C]GS7340 substrate


Antimicrob Agents Chemother 51: 543-50 (2007)


Article DOI: 10.1128/AAC.00968-06
BindingDB Entry DOI: 10.7270/Q2ZG6RW5
More data for this
Ligand-Target Pair
Cathepsin A (CTSA)


(Homo sapiens (Human))
BDBM50157741
PNG
(CHEMBL374508 | E-64 | E64)
Show SMILES [#6]-[#6](-[#6])-[#6]-[#6@H](-[#7]-[#6](=O)-[#6@H]-1-[#8]-[#6@@H]-1-[#6](-[#8])=O)-[#6](=O)-[#7]-[#6]-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7] |r|
Show InChI InChI=1S/C15H27N5O5/c1-8(2)7-9(20-13(22)10-11(25-10)14(23)24)12(21)18-5-3-4-6-19-15(16)17/h8-11H,3-7H2,1-2H3,(H,18,21)(H,20,22)(H,23,24)(H4,16,17,19)/t9-,10-,11-/m0/s1
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n/an/a>3.00E+5n/an/an/an/an/an/a



Gilead Sciences, Inc.

Curated by ChEMBL


Assay Description
Inhibition of recombinant CatA using [14C]GS7340 substrate


Antimicrob Agents Chemother 51: 543-50 (2007)


Article DOI: 10.1128/AAC.00968-06
BindingDB Entry DOI: 10.7270/Q2ZG6RW5
More data for this
Ligand-Target Pair