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Compile Data Set for Download or QSAR

Found 41 hits Enz. Inhib. hit(s) with all data for entry = 50006017   
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 A virus)
BDBM5025
PNG
(Oseltamivir | US10919856, POSITIVE CONTROL | ethyl...)
Show SMILES [H][C@@]1(OC(CC)CC)C=C(C[C@H](N)[C@H]1NC(C)=O)C(=O)OCC |r,c:8|
Show InChI InChI=1S/C16H28N2O4/c1-5-12(6-2)22-14-9-11(16(20)21-7-3)8-13(17)15(14)18-10(4)19/h9,12-15H,5-8,17H2,1-4H3,(H,18,19)/t13-,14+,15+/m0/s1
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n/an/a 0.200n/an/an/an/an/an/a



University of Innsbruck

Curated by ChEMBL


Assay Description
Inhibition of Influenza A virus (A/Hong Kong/1/1968(H3N2)) neuraminidase by chemiluminescence based assay


J Nat Prod 77: 563-70 (2014)


Article DOI: 10.1021/np400817j
BindingDB Entry DOI: 10.7270/Q23J3GZJ
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus)
BDBM5025
PNG
(Oseltamivir | US10919856, POSITIVE CONTROL | ethyl...)
Show SMILES [H][C@@]1(OC(CC)CC)C=C(C[C@H](N)[C@H]1NC(C)=O)C(=O)OCC |r,c:8|
Show InChI InChI=1S/C16H28N2O4/c1-5-12(6-2)22-14-9-11(16(20)21-7-3)8-13(17)15(14)18-10(4)19/h9,12-15H,5-8,17H2,1-4H3,(H,18,19)/t13-,14+,15+/m0/s1
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n/an/a 0.300n/an/an/an/an/an/a



University of Innsbruck

Curated by ChEMBL


Assay Description
Inhibition of Influenza A virus (A/Puerto Rico/8/1934(H1N1)) neuraminidase by chemiluminescence based assay


J Nat Prod 77: 563-70 (2014)


Article DOI: 10.1021/np400817j
BindingDB Entry DOI: 10.7270/Q23J3GZJ
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus)
BDBM5025
PNG
(Oseltamivir | US10919856, POSITIVE CONTROL | ethyl...)
Show SMILES [H][C@@]1(OC(CC)CC)C=C(C[C@H](N)[C@H]1NC(C)=O)C(=O)OCC |r,c:8|
Show InChI InChI=1S/C16H28N2O4/c1-5-12(6-2)22-14-9-11(16(20)21-7-3)8-13(17)15(14)18-10(4)19/h9,12-15H,5-8,17H2,1-4H3,(H,18,19)/t13-,14+,15+/m0/s1
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n/an/a 0.5n/an/an/an/an/an/a



University of Innsbruck

Curated by ChEMBL


Assay Description
Inhibition of Influenza A virus J/8178/09 neuraminidase by chemiluminescence based assay


J Nat Prod 77: 563-70 (2014)


Article DOI: 10.1021/np400817j
BindingDB Entry DOI: 10.7270/Q23J3GZJ
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus)
BDBM50496212
PNG
(CHEMBL3125438)
Show SMILES [H][C@]1(O[C@H]2OC[C@@](O)(COC(=O)\C=C\c3ccc(O)cc3)[C@@H]2O)[C@H](Oc2ccc(\C=C\C(=O)c3ccc(O)cc3O)cc2)O[C@H](CO)[C@@H](O)[C@@H]1O |r|
Show InChI InChI=1S/C35H36O15/c36-16-27-29(42)30(43)31(50-34-32(44)35(45,18-47-34)17-46-28(41)14-6-19-1-7-21(37)8-2-19)33(49-27)48-23-10-3-20(4-11-23)5-13-25(39)24-12-9-22(38)15-26(24)40/h1-15,27,29-34,36-38,40,42-45H,16-18H2/b13-5+,14-6+/t27-,29-,30+,31-,32-,33-,34-,35+/m1/s1
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n/an/a 40n/an/an/an/an/an/a



University of Innsbruck

Curated by ChEMBL


Assay Description
Inhibition of Influenza A virus (A/Puerto Rico/8/1934(H1N1)) neuraminidase by chemiluminescence based assay


J Nat Prod 77: 563-70 (2014)


Article DOI: 10.1021/np400817j
BindingDB Entry DOI: 10.7270/Q23J3GZJ
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus)
BDBM5025
PNG
(Oseltamivir | US10919856, POSITIVE CONTROL | ethyl...)
Show SMILES [H][C@@]1(OC(CC)CC)C=C(C[C@H](N)[C@H]1NC(C)=O)C(=O)OCC |r,c:8|
Show InChI InChI=1S/C16H28N2O4/c1-5-12(6-2)22-14-9-11(16(20)21-7-3)8-13(17)15(14)18-10(4)19/h9,12-15H,5-8,17H2,1-4H3,(H,18,19)/t13-,14+,15+/m0/s1
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n/an/a 80n/an/an/an/an/an/a



University of Innsbruck

Curated by ChEMBL


Assay Description
Inhibition of oseltamivir-resistant Influenza A virus H1N1 B/55/08 neuraminidase by chemiluminescence based assay


J Nat Prod 77: 563-70 (2014)


Article DOI: 10.1021/np400817j
BindingDB Entry DOI: 10.7270/Q23J3GZJ
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus)
BDBM50496209
PNG
(CHEMBL2204386)
Show SMILES [#6]\[#6](-[#6])=[#6]\[#6]-c1c(-[#8])ccc(-[#6](=O)\[#6]=[#6]\c2cc(-[#8])c3-[#8]C([#6])([#6])[#6]=[#6]-c3c2)c1-[#8] |c:24|
Show InChI InChI=1S/C25H26O5/c1-15(2)5-7-18-21(27)10-8-19(23(18)29)20(26)9-6-16-13-17-11-12-25(3,4)30-24(17)22(28)14-16/h5-6,8-14,27-29H,7H2,1-4H3/b9-6+
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University of Innsbruck

Curated by ChEMBL


Assay Description
Inhibition of Influenza A virus (A/Puerto Rico/8/1934(H1N1)) neuraminidase by chemiluminescence based assay


J Nat Prod 77: 563-70 (2014)


Article DOI: 10.1021/np400817j
BindingDB Entry DOI: 10.7270/Q23J3GZJ
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus)
BDBM50496207
PNG
(CHEMBL3125439)
Show SMILES [H][C@@]1(O[C@H]2OC[C@@](O)(COC(=O)c3c[nH]c4ccccc34)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1Oc1ccc(cc1)[C@@H]1CC(=O)c2ccc(O)cc2O1 |r|
Show InChI InChI=1S/C35H35NO14/c37-14-27-28(40)29(41)30(50-34-31(42)35(44,16-46-34)15-45-32(43)22-13-36-23-4-2-1-3-20(22)23)33(49-27)47-19-8-5-17(6-9-19)25-12-24(39)21-10-7-18(38)11-26(21)48-25/h1-11,13,25,27-31,33-34,36-38,40-42,44H,12,14-16H2/t25-,27+,28+,29-,30+,31+,33+,34+,35-/m0/s1
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University of Innsbruck

Curated by ChEMBL


Assay Description
Inhibition of Influenza A virus (A/Puerto Rico/8/1934(H1N1)) neuraminidase by chemiluminescence based assay


J Nat Prod 77: 563-70 (2014)


Article DOI: 10.1021/np400817j
BindingDB Entry DOI: 10.7270/Q23J3GZJ
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus)
BDBM50441624
PNG
(GLABRONE)
Show SMILES CC1(C)Oc2ccc(c(O)c2C=C1)-c1coc2cc(O)ccc2c1=O |c:12|
Show InChI InChI=1S/C20H16O5/c1-20(2)8-7-14-16(25-20)6-5-12(18(14)22)15-10-24-17-9-11(21)3-4-13(17)19(15)23/h3-10,21-22H,1-2H3
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n/an/a 400n/an/an/an/an/an/a



University of Innsbruck

Curated by ChEMBL


Assay Description
Inhibition of Influenza A virus (A/Puerto Rico/8/1934(H1N1)) neuraminidase by chemiluminescence based assay


J Nat Prod 77: 563-70 (2014)


Article DOI: 10.1021/np400817j
BindingDB Entry DOI: 10.7270/Q23J3GZJ
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus)
BDBM69609
PNG
((2S)-7-hydroxy-2-[4-hydroxy-3-(3-methylbut-2-enyl)...)
Show SMILES [#6]\[#6](-[#6])=[#6]\[#6]-c1cc(ccc1-[#8])-[#6@@H]-1-[#6]-[#6](=O)-c2ccc(-[#8])c(-[#6]\[#6]=[#6](\[#6])-[#6])c2-[#8]-1
Show InChI InChI=1S/C25H28O4/c1-15(2)5-7-17-13-18(8-11-21(17)26)24-14-23(28)20-10-12-22(27)19(25(20)29-24)9-6-16(3)4/h5-6,8,10-13,24,26-27H,7,9,14H2,1-4H3/t24-/m0/s1
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n/an/a 510n/an/an/an/an/an/a



University of Innsbruck

Curated by ChEMBL


Assay Description
Inhibition of Influenza A virus (A/Puerto Rico/8/1934(H1N1)) neuraminidase by chemiluminescence based assay


J Nat Prod 77: 563-70 (2014)


Article DOI: 10.1021/np400817j
BindingDB Entry DOI: 10.7270/Q23J3GZJ
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus)
BDBM50496208
PNG
(HISPAGLABRIDIN B)
Show SMILES CC1(C)Oc2ccc([C@@H]3COc4c(C3)ccc3OC(C)(C)C=Cc43)c(O)c2C=C1 |r,c:22,31|
Show InChI InChI=1S/C25H26O4/c1-24(2)11-9-18-20(28-24)8-6-17(22(18)26)16-13-15-5-7-21-19(23(15)27-14-16)10-12-25(3,4)29-21/h5-12,16,26H,13-14H2,1-4H3/t16-/m0/s1
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n/an/a 1.11E+3n/an/an/an/an/an/a



University of Innsbruck

Curated by ChEMBL


Assay Description
Inhibition of Influenza A virus (A/Puerto Rico/8/1934(H1N1)) neuraminidase by chemiluminescence based assay


J Nat Prod 77: 563-70 (2014)


Article DOI: 10.1021/np400817j
BindingDB Entry DOI: 10.7270/Q23J3GZJ
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus)
BDBM50496208
PNG
(HISPAGLABRIDIN B)
Show SMILES CC1(C)Oc2ccc([C@@H]3COc4c(C3)ccc3OC(C)(C)C=Cc43)c(O)c2C=C1 |r,c:22,31|
Show InChI InChI=1S/C25H26O4/c1-24(2)11-9-18-20(28-24)8-6-17(22(18)26)16-13-15-5-7-21-19(23(15)27-14-16)10-12-25(3,4)29-21/h5-12,16,26H,13-14H2,1-4H3/t16-/m0/s1
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n/an/a 1.20E+3n/an/an/an/an/an/a



University of Innsbruck

Curated by ChEMBL


Assay Description
Inhibition of oseltamivir-resistant Influenza A virus H1N1 B/55/08 neuraminidase by chemiluminescence based assay


J Nat Prod 77: 563-70 (2014)


Article DOI: 10.1021/np400817j
BindingDB Entry DOI: 10.7270/Q23J3GZJ
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus)
BDBM50496209
PNG
(CHEMBL2204386)
Show SMILES [#6]\[#6](-[#6])=[#6]\[#6]-c1c(-[#8])ccc(-[#6](=O)\[#6]=[#6]\c2cc(-[#8])c3-[#8]C([#6])([#6])[#6]=[#6]-c3c2)c1-[#8] |c:24|
Show InChI InChI=1S/C25H26O5/c1-15(2)5-7-18-21(27)10-8-19(23(18)29)20(26)9-6-16-13-17-11-12-25(3,4)30-24(17)22(28)14-16/h5-6,8-14,27-29H,7H2,1-4H3/b9-6+
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n/an/a 1.31E+3n/an/an/an/an/an/a



University of Innsbruck

Curated by ChEMBL


Assay Description
Inhibition of oseltamivir-resistant Influenza A virus H1N1 B/55/08 neuraminidase by chemiluminescence based assay


J Nat Prod 77: 563-70 (2014)


Article DOI: 10.1021/np400817j
BindingDB Entry DOI: 10.7270/Q23J3GZJ
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus)
BDBM50021398
PNG
(CHEBI:18088 | FORMONONETIN | NSC-93360)
Show SMILES COc1ccc(cc1)-c1coc2cc(O)ccc2c1=O
Show InChI InChI=1S/C16H12O4/c1-19-12-5-2-10(3-6-12)14-9-20-15-8-11(17)4-7-13(15)16(14)18/h2-9,17H,1H3
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n/an/a 1.37E+3n/an/an/an/an/an/a



University of Innsbruck

Curated by ChEMBL


Assay Description
Inhibition of Influenza A virus (A/Puerto Rico/8/1934(H1N1)) neuraminidase by chemiluminescence based assay


J Nat Prod 77: 563-70 (2014)


Article DOI: 10.1021/np400817j
BindingDB Entry DOI: 10.7270/Q23J3GZJ
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus)
BDBM50157304
PNG
(3',5-di-2-propenyl-1,1'-biphenyl-2,4'-diol | 3',5-...)
Show SMILES Oc1ccc(cc1CC=C)-c1cc(CC=C)ccc1O
Show InChI InChI=1S/C18H18O2/c1-3-5-13-7-9-18(20)16(11-13)14-8-10-17(19)15(12-14)6-4-2/h3-4,7-12,19-20H,1-2,5-6H2
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n/an/a 1.39E+3n/an/an/an/an/an/a



University of Innsbruck

Curated by ChEMBL


Assay Description
Inhibition of oseltamivir-resistant Influenza A virus H1N1 B/55/08 neuraminidase by chemiluminescence based assay


J Nat Prod 77: 563-70 (2014)


Article DOI: 10.1021/np400817j
BindingDB Entry DOI: 10.7270/Q23J3GZJ
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus)
BDBM50241408
PNG
((2S)-liquiritigenin | 7-HYDROXY-2-(4-HYDROXY-PHENY...)
Show SMILES Oc1ccc(cc1)[C@@H]1CC(=O)c2ccc(O)cc2O1 |r|
Show InChI InChI=1S/C15H12O4/c16-10-3-1-9(2-4-10)14-8-13(18)12-6-5-11(17)7-15(12)19-14/h1-7,14,16-17H,8H2/t14-/m0/s1
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n/an/a 2.07E+3n/an/an/an/an/an/a



University of Innsbruck

Curated by ChEMBL


Assay Description
Inhibition of Influenza A virus (A/Puerto Rico/8/1934(H1N1)) neuraminidase by chemiluminescence based assay


J Nat Prod 77: 563-70 (2014)


Article DOI: 10.1021/np400817j
BindingDB Entry DOI: 10.7270/Q23J3GZJ
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus)
BDBM50496208
PNG
(HISPAGLABRIDIN B)
Show SMILES CC1(C)Oc2ccc([C@@H]3COc4c(C3)ccc3OC(C)(C)C=Cc43)c(O)c2C=C1 |r,c:22,31|
Show InChI InChI=1S/C25H26O4/c1-24(2)11-9-18-20(28-24)8-6-17(22(18)26)16-13-15-5-7-21-19(23(15)27-14-16)10-12-25(3,4)29-21/h5-12,16,26H,13-14H2,1-4H3/t16-/m0/s1
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n/an/a 2.31E+3n/an/an/an/an/an/a



University of Innsbruck

Curated by ChEMBL


Assay Description
Inhibition of Influenza A virus J/8178/09 neuraminidase by chemiluminescence based assay


J Nat Prod 77: 563-70 (2014)


Article DOI: 10.1021/np400817j
BindingDB Entry DOI: 10.7270/Q23J3GZJ
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus)
BDBM50496210
PNG
(CHEMBL3125437)
Show SMILES [#6]\[#6](-[#6])=[#6]\[#6]-c1cc(ccc1-[#8])-c1cc(=O)c2cc(-[#6]\[#6]=[#6](\[#6])-[#6])c(-[#8])cc2o1
Show InChI InChI=1S/C25H26O4/c1-15(2)5-7-17-11-19(9-10-21(17)26)24-14-23(28)20-12-18(8-6-16(3)4)22(27)13-25(20)29-24/h5-6,9-14,26-27H,7-8H2,1-4H3
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n/an/a 2.82E+3n/an/an/an/an/an/a



University of Innsbruck

Curated by ChEMBL


Assay Description
Inhibition of Influenza A virus (A/Puerto Rico/8/1934(H1N1)) neuraminidase by chemiluminescence based assay


J Nat Prod 77: 563-70 (2014)


Article DOI: 10.1021/np400817j
BindingDB Entry DOI: 10.7270/Q23J3GZJ
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus)
BDBM50496212
PNG
(CHEMBL3125438)
Show SMILES [H][C@]1(O[C@H]2OC[C@@](O)(COC(=O)\C=C\c3ccc(O)cc3)[C@@H]2O)[C@H](Oc2ccc(\C=C\C(=O)c3ccc(O)cc3O)cc2)O[C@H](CO)[C@@H](O)[C@@H]1O |r|
Show InChI InChI=1S/C35H36O15/c36-16-27-29(42)30(43)31(50-34-32(44)35(45,18-47-34)17-46-28(41)14-6-19-1-7-21(37)8-2-19)33(49-27)48-23-10-3-20(4-11-23)5-13-25(39)24-12-9-22(38)15-26(24)40/h1-15,27,29-34,36-38,40,42-45H,16-18H2/b13-5+,14-6+/t27-,29-,30+,31-,32-,33-,34-,35+/m1/s1
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n/an/a 2.83E+3n/an/an/an/an/an/a



University of Innsbruck

Curated by ChEMBL


Assay Description
Inhibition of oseltamivir-resistant Influenza A virus H1N1 B/55/08 neuraminidase by chemiluminescence based assay


J Nat Prod 77: 563-70 (2014)


Article DOI: 10.1021/np400817j
BindingDB Entry DOI: 10.7270/Q23J3GZJ
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus)
BDBM50496208
PNG
(HISPAGLABRIDIN B)
Show SMILES CC1(C)Oc2ccc([C@@H]3COc4c(C3)ccc3OC(C)(C)C=Cc43)c(O)c2C=C1 |r,c:22,31|
Show InChI InChI=1S/C25H26O4/c1-24(2)11-9-18-20(28-24)8-6-17(22(18)26)16-13-15-5-7-21-19(23(15)27-14-16)10-12-25(3,4)29-21/h5-12,16,26H,13-14H2,1-4H3/t16-/m0/s1
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n/an/a 2.85E+3n/an/an/an/an/an/a



University of Innsbruck

Curated by ChEMBL


Assay Description
Inhibition of Influenza A virus (A/Hong Kong/1/1968(H3N2)) neuraminidase by chemiluminescence based assay


J Nat Prod 77: 563-70 (2014)


Article DOI: 10.1021/np400817j
BindingDB Entry DOI: 10.7270/Q23J3GZJ
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus)
BDBM69609
PNG
((2S)-7-hydroxy-2-[4-hydroxy-3-(3-methylbut-2-enyl)...)
Show SMILES [#6]\[#6](-[#6])=[#6]\[#6]-c1cc(ccc1-[#8])-[#6@@H]-1-[#6]-[#6](=O)-c2ccc(-[#8])c(-[#6]\[#6]=[#6](\[#6])-[#6])c2-[#8]-1
Show InChI InChI=1S/C25H28O4/c1-15(2)5-7-17-13-18(8-11-21(17)26)24-14-23(28)20-10-12-22(27)19(25(20)29-24)9-6-16(3)4/h5-6,8,10-13,24,26-27H,7,9,14H2,1-4H3/t24-/m0/s1
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n/an/a 3.00E+3n/an/an/an/an/an/a



University of Innsbruck

Curated by ChEMBL


Assay Description
Inhibition of Influenza A virus J/8178/09 neuraminidase by chemiluminescence based assay


J Nat Prod 77: 563-70 (2014)


Article DOI: 10.1021/np400817j
BindingDB Entry DOI: 10.7270/Q23J3GZJ
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus)
BDBM50249470
PNG
(CHEBI:28327 | Prunin)
Show SMILES OC[C@H]1O[C@@H](Oc2cc(O)c3C(=O)C[C@H](Oc3c2)c2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O |r|
Show InChI InChI=1S/C21H22O10/c22-8-16-18(26)19(27)20(28)21(31-16)29-11-5-12(24)17-13(25)7-14(30-15(17)6-11)9-1-3-10(23)4-2-9/h1-6,14,16,18-24,26-28H,7-8H2/t14-,16+,18+,19-,20+,21+/m0/s1
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n/an/a 3.00E+3n/an/an/an/an/an/a



University of Innsbruck

Curated by ChEMBL


Assay Description
Inhibition of Influenza A virus (A/Puerto Rico/8/1934(H1N1)) neuraminidase by chemiluminescence based assay


J Nat Prod 77: 563-70 (2014)


Article DOI: 10.1021/np400817j
BindingDB Entry DOI: 10.7270/Q23J3GZJ
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus)
BDBM50021398
PNG
(CHEBI:18088 | FORMONONETIN | NSC-93360)
Show SMILES COc1ccc(cc1)-c1coc2cc(O)ccc2c1=O
Show InChI InChI=1S/C16H12O4/c1-19-12-5-2-10(3-6-12)14-9-20-15-8-11(17)4-7-13(15)16(14)18/h2-9,17H,1H3
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n/an/a 3.04E+3n/an/an/an/an/an/a



University of Innsbruck

Curated by ChEMBL


Assay Description
Inhibition of Influenza A virus J/8178/09 neuraminidase by chemiluminescence based assay


J Nat Prod 77: 563-70 (2014)


Article DOI: 10.1021/np400817j
BindingDB Entry DOI: 10.7270/Q23J3GZJ
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus)
BDBM69609
PNG
((2S)-7-hydroxy-2-[4-hydroxy-3-(3-methylbut-2-enyl)...)
Show SMILES [#6]\[#6](-[#6])=[#6]\[#6]-c1cc(ccc1-[#8])-[#6@@H]-1-[#6]-[#6](=O)-c2ccc(-[#8])c(-[#6]\[#6]=[#6](\[#6])-[#6])c2-[#8]-1
Show InChI InChI=1S/C25H28O4/c1-15(2)5-7-17-13-18(8-11-21(17)26)24-14-23(28)20-10-12-22(27)19(25(20)29-24)9-6-16(3)4/h5-6,8,10-13,24,26-27H,7,9,14H2,1-4H3/t24-/m0/s1
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n/an/a 3.06E+3n/an/an/an/an/an/a



University of Innsbruck

Curated by ChEMBL


Assay Description
Inhibition of Influenza A virus (A/Hong Kong/1/1968(H3N2)) neuraminidase by chemiluminescence based assay


J Nat Prod 77: 563-70 (2014)


Article DOI: 10.1021/np400817j
BindingDB Entry DOI: 10.7270/Q23J3GZJ
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus)
BDBM50441624
PNG
(GLABRONE)
Show SMILES CC1(C)Oc2ccc(c(O)c2C=C1)-c1coc2cc(O)ccc2c1=O |c:12|
Show InChI InChI=1S/C20H16O5/c1-20(2)8-7-14-16(25-20)6-5-12(18(14)22)15-10-24-17-9-11(21)3-4-13(17)19(15)23/h3-10,21-22H,1-2H3
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n/an/a 3.22E+3n/an/an/an/an/an/a



University of Innsbruck

Curated by ChEMBL


Assay Description
Inhibition of Influenza A virus J/8178/09 neuraminidase by chemiluminescence based assay


J Nat Prod 77: 563-70 (2014)


Article DOI: 10.1021/np400817j
BindingDB Entry DOI: 10.7270/Q23J3GZJ
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus)
BDBM50496207
PNG
(CHEMBL3125439)
Show SMILES [H][C@@]1(O[C@H]2OC[C@@](O)(COC(=O)c3c[nH]c4ccccc34)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1Oc1ccc(cc1)[C@@H]1CC(=O)c2ccc(O)cc2O1 |r|
Show InChI InChI=1S/C35H35NO14/c37-14-27-28(40)29(41)30(50-34-31(42)35(44,16-46-34)15-45-32(43)22-13-36-23-4-2-1-3-20(22)23)33(49-27)47-19-8-5-17(6-9-19)25-12-24(39)21-10-7-18(38)11-26(21)48-25/h1-11,13,25,27-31,33-34,36-38,40-42,44H,12,14-16H2/t25-,27+,28+,29-,30+,31+,33+,34+,35-/m0/s1
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n/an/a 4.52E+3n/an/an/an/an/an/a



University of Innsbruck

Curated by ChEMBL


Assay Description
Inhibition of oseltamivir-resistant Influenza A virus H1N1 B/55/08 neuraminidase by chemiluminescence based assay


J Nat Prod 77: 563-70 (2014)


Article DOI: 10.1021/np400817j
BindingDB Entry DOI: 10.7270/Q23J3GZJ
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus)
BDBM50249470
PNG
(CHEBI:28327 | Prunin)
Show SMILES OC[C@H]1O[C@@H](Oc2cc(O)c3C(=O)C[C@H](Oc3c2)c2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O |r|
Show InChI InChI=1S/C21H22O10/c22-8-16-18(26)19(27)20(28)21(31-16)29-11-5-12(24)17-13(25)7-14(30-15(17)6-11)9-1-3-10(23)4-2-9/h1-6,14,16,18-24,26-28H,7-8H2/t14-,16+,18+,19-,20+,21+/m0/s1
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n/an/a 4.53E+3n/an/an/an/an/an/a



University of Innsbruck

Curated by ChEMBL


Assay Description
Inhibition of oseltamivir-resistant Influenza A virus H1N1 B/55/08 neuraminidase by chemiluminescence based assay


J Nat Prod 77: 563-70 (2014)


Article DOI: 10.1021/np400817j
BindingDB Entry DOI: 10.7270/Q23J3GZJ
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus)
BDBM50021398
PNG
(CHEBI:18088 | FORMONONETIN | NSC-93360)
Show SMILES COc1ccc(cc1)-c1coc2cc(O)ccc2c1=O
Show InChI InChI=1S/C16H12O4/c1-19-12-5-2-10(3-6-12)14-9-20-15-8-11(17)4-7-13(15)16(14)18/h2-9,17H,1H3
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n/an/a 5.04E+3n/an/an/an/an/an/a



University of Innsbruck

Curated by ChEMBL


Assay Description
Inhibition of oseltamivir-resistant Influenza A virus H1N1 B/55/08 neuraminidase by chemiluminescence based assay


J Nat Prod 77: 563-70 (2014)


Article DOI: 10.1021/np400817j
BindingDB Entry DOI: 10.7270/Q23J3GZJ
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus)
BDBM50021398
PNG
(CHEBI:18088 | FORMONONETIN | NSC-93360)
Show SMILES COc1ccc(cc1)-c1coc2cc(O)ccc2c1=O
Show InChI InChI=1S/C16H12O4/c1-19-12-5-2-10(3-6-12)14-9-20-15-8-11(17)4-7-13(15)16(14)18/h2-9,17H,1H3
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n/an/a 5.04E+3n/an/an/an/an/an/a



University of Innsbruck

Curated by ChEMBL


Assay Description
Inhibition of Influenza A virus (A/Hong Kong/1/1968(H3N2)) neuraminidase by chemiluminescence based assay


J Nat Prod 77: 563-70 (2014)


Article DOI: 10.1021/np400817j
BindingDB Entry DOI: 10.7270/Q23J3GZJ
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus)
BDBM50441624
PNG
(GLABRONE)
Show SMILES CC1(C)Oc2ccc(c(O)c2C=C1)-c1coc2cc(O)ccc2c1=O |c:12|
Show InChI InChI=1S/C20H16O5/c1-20(2)8-7-14-16(25-20)6-5-12(18(14)22)15-10-24-17-9-11(21)3-4-13(17)19(15)23/h3-10,21-22H,1-2H3
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n/an/a 5.34E+3n/an/an/an/an/an/a



University of Innsbruck

Curated by ChEMBL


Assay Description
Inhibition of Influenza A virus (A/Hong Kong/1/1968(H3N2)) neuraminidase by chemiluminescence based assay


J Nat Prod 77: 563-70 (2014)


Article DOI: 10.1021/np400817j
BindingDB Entry DOI: 10.7270/Q23J3GZJ
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus)
BDBM50496211
PNG
(CHEMBL3125436)
Show SMILES CC1(C)Oc2ccc3CC(O)COc3c2C=C1 |c:17|
Show InChI InChI=1S/C14H16O3/c1-14(2)6-5-11-12(17-14)4-3-9-7-10(15)8-16-13(9)11/h3-6,10,15H,7-8H2,1-2H3
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n/an/a 6.47E+3n/an/an/an/an/an/a



University of Innsbruck

Curated by ChEMBL


Assay Description
Inhibition of Influenza A virus (A/Puerto Rico/8/1934(H1N1)) neuraminidase by chemiluminescence based assay


J Nat Prod 77: 563-70 (2014)


Article DOI: 10.1021/np400817j
BindingDB Entry DOI: 10.7270/Q23J3GZJ
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus)
BDBM50241408
PNG
((2S)-liquiritigenin | 7-HYDROXY-2-(4-HYDROXY-PHENY...)
Show SMILES Oc1ccc(cc1)[C@@H]1CC(=O)c2ccc(O)cc2O1 |r|
Show InChI InChI=1S/C15H12O4/c16-10-3-1-9(2-4-10)14-8-13(18)12-6-5-11(17)7-15(12)19-14/h1-7,14,16-17H,8H2/t14-/m0/s1
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n/an/a 8.33E+3n/an/an/an/an/an/a



University of Innsbruck

Curated by ChEMBL


Assay Description
Inhibition of oseltamivir-resistant Influenza A virus H1N1 B/55/08 neuraminidase by chemiluminescence based assay


J Nat Prod 77: 563-70 (2014)


Article DOI: 10.1021/np400817j
BindingDB Entry DOI: 10.7270/Q23J3GZJ
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus)
BDBM50496210
PNG
(CHEMBL3125437)
Show SMILES [#6]\[#6](-[#6])=[#6]\[#6]-c1cc(ccc1-[#8])-c1cc(=O)c2cc(-[#6]\[#6]=[#6](\[#6])-[#6])c(-[#8])cc2o1
Show InChI InChI=1S/C25H26O4/c1-15(2)5-7-17-11-19(9-10-21(17)26)24-14-23(28)20-12-18(8-6-16(3)4)22(27)13-25(20)29-24/h5-6,9-14,26-27H,7-8H2,1-4H3
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n/an/a 9.18E+3n/an/an/an/an/an/a



University of Innsbruck

Curated by ChEMBL


Assay Description
Inhibition of Influenza A virus (A/Hong Kong/1/1968(H3N2)) neuraminidase by chemiluminescence based assay


J Nat Prod 77: 563-70 (2014)


Article DOI: 10.1021/np400817j
BindingDB Entry DOI: 10.7270/Q23J3GZJ
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus)
BDBM50441624
PNG
(GLABRONE)
Show SMILES CC1(C)Oc2ccc(c(O)c2C=C1)-c1coc2cc(O)ccc2c1=O |c:12|
Show InChI InChI=1S/C20H16O5/c1-20(2)8-7-14-16(25-20)6-5-12(18(14)22)15-10-24-17-9-11(21)3-4-13(17)19(15)23/h3-10,21-22H,1-2H3
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n/an/a 9.42E+3n/an/an/an/an/an/a



University of Innsbruck

Curated by ChEMBL


Assay Description
Inhibition of oseltamivir-resistant Influenza A virus H1N1 B/55/08 neuraminidase by chemiluminescence based assay


J Nat Prod 77: 563-70 (2014)


Article DOI: 10.1021/np400817j
BindingDB Entry DOI: 10.7270/Q23J3GZJ
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus)
BDBM50496211
PNG
(CHEMBL3125436)
Show SMILES CC1(C)Oc2ccc3CC(O)COc3c2C=C1 |c:17|
Show InChI InChI=1S/C14H16O3/c1-14(2)6-5-11-12(17-14)4-3-9-7-10(15)8-16-13(9)11/h3-6,10,15H,7-8H2,1-2H3
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n/an/a 1.24E+4n/an/an/an/an/an/a



University of Innsbruck

Curated by ChEMBL


Assay Description
Inhibition of Influenza A virus (A/Hong Kong/1/1968(H3N2)) neuraminidase by chemiluminescence based assay


J Nat Prod 77: 563-70 (2014)


Article DOI: 10.1021/np400817j
BindingDB Entry DOI: 10.7270/Q23J3GZJ
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus)
BDBM69609
PNG
((2S)-7-hydroxy-2-[4-hydroxy-3-(3-methylbut-2-enyl)...)
Show SMILES [#6]\[#6](-[#6])=[#6]\[#6]-c1cc(ccc1-[#8])-[#6@@H]-1-[#6]-[#6](=O)-c2ccc(-[#8])c(-[#6]\[#6]=[#6](\[#6])-[#6])c2-[#8]-1
Show InChI InChI=1S/C25H28O4/c1-15(2)5-7-17-13-18(8-11-21(17)26)24-14-23(28)20-10-12-22(27)19(25(20)29-24)9-6-16(3)4/h5-6,8,10-13,24,26-27H,7,9,14H2,1-4H3/t24-/m0/s1
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n/an/a 1.41E+4n/an/an/an/an/an/a



University of Innsbruck

Curated by ChEMBL


Assay Description
Inhibition of oseltamivir-resistant Influenza A virus H1N1 B/55/08 neuraminidase by chemiluminescence based assay


J Nat Prod 77: 563-70 (2014)


Article DOI: 10.1021/np400817j
BindingDB Entry DOI: 10.7270/Q23J3GZJ
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus)
BDBM50496210
PNG
(CHEMBL3125437)
Show SMILES [#6]\[#6](-[#6])=[#6]\[#6]-c1cc(ccc1-[#8])-c1cc(=O)c2cc(-[#6]\[#6]=[#6](\[#6])-[#6])c(-[#8])cc2o1
Show InChI InChI=1S/C25H26O4/c1-15(2)5-7-17-11-19(9-10-21(17)26)24-14-23(28)20-12-18(8-6-16(3)4)22(27)13-25(20)29-24/h5-6,9-14,26-27H,7-8H2,1-4H3
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n/an/a 1.47E+4n/an/an/an/an/an/a



University of Innsbruck

Curated by ChEMBL


Assay Description
Inhibition of Influenza A virus J/8178/09 neuraminidase by chemiluminescence based assay


J Nat Prod 77: 563-70 (2014)


Article DOI: 10.1021/np400817j
BindingDB Entry DOI: 10.7270/Q23J3GZJ
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus)
BDBM50496211
PNG
(CHEMBL3125436)
Show SMILES CC1(C)Oc2ccc3CC(O)COc3c2C=C1 |c:17|
Show InChI InChI=1S/C14H16O3/c1-14(2)6-5-11-12(17-14)4-3-9-7-10(15)8-16-13(9)11/h3-6,10,15H,7-8H2,1-2H3
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n/an/a 1.55E+4n/an/an/an/an/an/a



University of Innsbruck

Curated by ChEMBL


Assay Description
Inhibition of Influenza A virus J/8178/09 neuraminidase by chemiluminescence based assay


J Nat Prod 77: 563-70 (2014)


Article DOI: 10.1021/np400817j
BindingDB Entry DOI: 10.7270/Q23J3GZJ
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus)
BDBM50157304
PNG
(3',5-di-2-propenyl-1,1'-biphenyl-2,4'-diol | 3',5-...)
Show SMILES Oc1ccc(cc1CC=C)-c1cc(CC=C)ccc1O
Show InChI InChI=1S/C18H18O2/c1-3-5-13-7-9-18(20)16(11-13)14-8-10-17(19)15(12-14)6-4-2/h3-4,7-12,19-20H,1-2,5-6H2
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n/an/a 3.01E+4n/an/an/an/an/an/a



University of Innsbruck

Curated by ChEMBL


Assay Description
Inhibition of Influenza A virus (A/Puerto Rico/8/1934(H1N1)) neuraminidase by chemiluminescence based assay


J Nat Prod 77: 563-70 (2014)


Article DOI: 10.1021/np400817j
BindingDB Entry DOI: 10.7270/Q23J3GZJ
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus)
BDBM50496211
PNG
(CHEMBL3125436)
Show SMILES CC1(C)Oc2ccc3CC(O)COc3c2C=C1 |c:17|
Show InChI InChI=1S/C14H16O3/c1-14(2)6-5-11-12(17-14)4-3-9-7-10(15)8-16-13(9)11/h3-6,10,15H,7-8H2,1-2H3
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 3.06E+4n/an/an/an/an/an/a



University of Innsbruck

Curated by ChEMBL


Assay Description
Inhibition of oseltamivir-resistant Influenza A virus H1N1 B/55/08 neuraminidase by chemiluminescence based assay


J Nat Prod 77: 563-70 (2014)


Article DOI: 10.1021/np400817j
BindingDB Entry DOI: 10.7270/Q23J3GZJ
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus)
BDBM50479044
PNG
(CHEBI:80845 | Liquiritin)
Show SMILES OC[C@H]1O[C@@H](Oc2ccc(cc2)[C@@H]2CC(=O)c3ccc(O)cc3O2)[C@H](O)[C@@H](O)[C@@H]1O |r|
Show InChI InChI=1S/C21H22O9/c22-9-17-18(25)19(26)20(27)21(30-17)28-12-4-1-10(2-5-12)15-8-14(24)13-6-3-11(23)7-16(13)29-15/h1-7,15,17-23,25-27H,8-9H2/t15-,17+,18+,19-,20+,21+/m0/s1
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
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MCE
KEGG
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 8.31E+4n/an/an/an/an/an/a



University of Innsbruck

Curated by ChEMBL


Assay Description
Inhibition of Influenza A virus (A/Puerto Rico/8/1934(H1N1)) neuraminidase by chemiluminescence based assay


J Nat Prod 77: 563-70 (2014)


Article DOI: 10.1021/np400817j
BindingDB Entry DOI: 10.7270/Q23J3GZJ
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus)
BDBM50479044
PNG
(CHEBI:80845 | Liquiritin)
Show SMILES OC[C@H]1O[C@@H](Oc2ccc(cc2)[C@@H]2CC(=O)c3ccc(O)cc3O2)[C@H](O)[C@@H](O)[C@@H]1O |r|
Show InChI InChI=1S/C21H22O9/c22-9-17-18(25)19(26)20(27)21(30-17)28-12-4-1-10(2-5-12)15-8-14(24)13-6-3-11(23)7-16(13)29-15/h1-7,15,17-23,25-27H,8-9H2/t15-,17+,18+,19-,20+,21+/m0/s1
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
Purchase

MCE
KEGG
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 1.40E+5n/an/an/an/an/an/a



University of Innsbruck

Curated by ChEMBL


Assay Description
Inhibition of oseltamivir-resistant Influenza A virus H1N1 B/55/08 neuraminidase by chemiluminescence based assay


J Nat Prod 77: 563-70 (2014)


Article DOI: 10.1021/np400817j
BindingDB Entry DOI: 10.7270/Q23J3GZJ
More data for this
Ligand-Target Pair