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Compile Data Set for Download or QSAR

Found 37 hits of ec50 data for polymerid = 50004392,50004401,50004616,50004677,50004678,50004679,50004680,50004823,50006082,50006240   
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 (strain A/Wilson-Smith/1933 H1N1...)		BDBM474367
PNG
((S)-6-((S)-(3-bromophenyl)(4- fluorophenyl)methyl)...)
Show SMILES Oc1c2-c3nccn3C[C@H]([C@@H](c3ccc(F)cc3)c3cccc(Br)c3)n2ncc1=O |r|
Show InChI InChI=1S/C22H16BrFN4O2/c23-15-3-1-2-14(10-15)19(13-4-6-16(24)7-5-13)17-12-27-9-8-25-22(27)20-21(30)18(29)11-26-28(17)20/h1-11,17,19,30H,12H2/t17-,19+/m1/s1
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Novartis AG

US Patent


Assay Description
For influenza NA assays, MDCK cells were plated in Phenol Red-free DMEM (Gibco) supplemented with 2 mM L-Glutamine, 1% sodium pyruvate (Cellgro, Mana...

US Patent US10858366 (2020)


BindingDB Entry DOI: 10.7270/Q2KH0RDJ
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus (strain A/Memphis/1/1971 H3N2))		BDBM474367
PNG
((S)-6-((S)-(3-bromophenyl)(4- fluorophenyl)methyl)...)
Show SMILES Oc1c2-c3nccn3C[C@H]([C@@H](c3ccc(F)cc3)c3cccc(Br)c3)n2ncc1=O |r|
Show InChI InChI=1S/C22H16BrFN4O2/c23-15-3-1-2-14(10-15)19(13-4-6-16(24)7-5-13)17-12-27-9-8-25-22(27)20-21(30)18(29)11-26-28(17)20/h1-11,17,19,30H,12H2/t17-,19+/m1/s1
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Novartis AG

US Patent




US Patent US10858366 (2020)


BindingDB Entry DOI: 10.7270/Q2KH0RDJ
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus (strain A/Wilson-Smith/1933 H1N1...)		BDBM474370
PNG
((S)-6-benzhydryl-11-hydroxy-3- (trifluoromethyl)-5...)
Show SMILES Oc1c2-c3ncc(n3C[C@H](C(c3ccccc3)c3ccccc3)n2ccc1=O)C(F)(F)F |r|
Show InChI InChI=1S/C24H18F3N3O2/c25-24(26,27)19-13-28-23-21-22(32)18(31)11-12-29(21)17(14-30(19)23)20(15-7-3-1-4-8-15)16-9-5-2-6-10-16/h1-13,17,20,32H,14H2/t17-/m1/s1
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n/an/an/an/a 200n/an/an/an/a



Novartis AG

US Patent


Assay Description
For influenza NA assays, MDCK cells were plated in Phenol Red-free DMEM (Gibco) supplemented with 2 mM L-Glutamine, 1% sodium pyruvate (Cellgro, Mana...

US Patent US10858366 (2020)


BindingDB Entry DOI: 10.7270/Q2KH0RDJ
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus (strain A/Wilson-Smith/1933 H1N1...)		BDBM474368
PNG
((S)-6-(bis(4-fluorophenyl)methyl)-3-bromo- 11-hydr...)
Show SMILES Oc1c2-c3ncc(Br)n3C[C@H](C(c3ccc(F)cc3)c3ccc(F)cc3)n2ncc1=O |r|
Show InChI InChI=1S/C22H15BrF2N4O2/c23-18-10-26-22-20-21(31)17(30)9-27-29(20)16(11-28(18)22)19(12-1-5-14(24)6-2-12)13-3-7-15(25)8-4-13/h1-10,16,19,31H,11H2/t16-/m1/s1
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Novartis AG

US Patent


Assay Description
For influenza NA assays, MDCK cells were plated in Phenol Red-free DMEM (Gibco) supplemented with 2 mM L-Glutamine, 1% sodium pyruvate (Cellgro, Mana...

US Patent US10858366 (2020)


BindingDB Entry DOI: 10.7270/Q2KH0RDJ
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus (strain A/Wilson-Smith/1933 H1N1...)		BDBM474379
PNG
(6-benzhydryl-11-hydroxy-6H,10H- spiro[imidazo[1,2-...)
Show SMILES Oc1c2-c3nccn3C3(COC3)N(C(c3ccccc3)c3ccccc3)n2ccc1=O
Show InChI InChI=1S/C24H20N4O3/c29-19-11-13-27-21(22(19)30)23-25-12-14-26(23)24(15-31-16-24)28(27)20(17-7-3-1-4-8-17)18-9-5-2-6-10-18/h1-14,20,30H,15-16H2
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Novartis AG

US Patent


Assay Description
For influenza NA assays, MDCK cells were plated in Phenol Red-free DMEM (Gibco) supplemented with 2 mM L-Glutamine, 1% sodium pyruvate (Cellgro, Mana...

US Patent US10858366 (2020)


BindingDB Entry DOI: 10.7270/Q2KH0RDJ
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus (strain A/Memphis/1/1971 H3N2))		BDBM474368
PNG
((S)-6-(bis(4-fluorophenyl)methyl)-3-bromo- 11-hydr...)
Show SMILES Oc1c2-c3ncc(Br)n3C[C@H](C(c3ccc(F)cc3)c3ccc(F)cc3)n2ncc1=O |r|
Show InChI InChI=1S/C22H15BrF2N4O2/c23-18-10-26-22-20-21(31)17(30)9-27-29(20)16(11-28(18)22)19(12-1-5-14(24)6-2-12)13-3-7-15(25)8-4-13/h1-10,16,19,31H,11H2/t16-/m1/s1
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n/an/an/an/a 840n/an/an/an/a



Novartis AG

US Patent




US Patent US10858366 (2020)


BindingDB Entry DOI: 10.7270/Q2KH0RDJ
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus (strain A/Wilson-Smith/1933 H1N1...)		BDBM474380
PNG
(5-benzhydryl-10-hydroxy-3-methyl-4,5- dihydroimida...)
Show SMILES Cn1cnc-2c1CN(C(c1ccccc1)c1ccccc1)n1ccc(=O)c(O)c-21
Show InChI InChI=1S/C23H20N4O2/c1-25-15-24-20-18(25)14-27(26-13-12-19(28)23(29)22(20)26)21(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-13,15,21,29H,14H2,1H3
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Novartis AG

US Patent


Assay Description
For influenza NA assays, MDCK cells were plated in Phenol Red-free DMEM (Gibco) supplemented with 2 mM L-Glutamine, 1% sodium pyruvate (Cellgro, Mana...

US Patent US10858366 (2020)


BindingDB Entry DOI: 10.7270/Q2KH0RDJ
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus (strain A/Wilson-Smith/1933 H1N1...)		BDBM474371
PNG
((S)-6-benzhydryl-11-hydroxy-10-oxo-5,6- dihydro-10...)
Show SMILES Oc1c2-c3ncc(C#N)n3C[C@H](C(c3ccccc3)c3ccccc3)n2ccc1=O |r|
Show InChI InChI=1S/C24H18N4O2/c25-13-18-14-26-24-22-23(30)20(29)11-12-27(22)19(15-28(18)24)21(16-7-3-1-4-8-16)17-9-5-2-6-10-17/h1-12,14,19,21,30H,15H2/t19-/m1/s1
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n/an/an/an/a 1.40E+3n/an/an/an/a



Novartis AG

US Patent


Assay Description
For influenza NA assays, MDCK cells were plated in Phenol Red-free DMEM (Gibco) supplemented with 2 mM L-Glutamine, 1% sodium pyruvate (Cellgro, Mana...

US Patent US10858366 (2020)


BindingDB Entry DOI: 10.7270/Q2KH0RDJ
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus (strain A/Memphis/1/1971 H3N2))		BDBM474379
PNG
(6-benzhydryl-11-hydroxy-6H,10H- spiro[imidazo[1,2-...)
Show SMILES Oc1c2-c3nccn3C3(COC3)N(C(c3ccccc3)c3ccccc3)n2ccc1=O
Show InChI InChI=1S/C24H20N4O3/c29-19-11-13-27-21(22(19)30)23-25-12-14-26(23)24(15-31-16-24)28(27)20(17-7-3-1-4-8-17)18-9-5-2-6-10-18/h1-14,20,30H,15-16H2
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n/an/an/an/a 1.50E+3n/an/an/an/a



Novartis AG

US Patent




US Patent US10858366 (2020)


BindingDB Entry DOI: 10.7270/Q2KH0RDJ
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus (strain A/Wilson-Smith/1933 H1N1...)		BDBM474374
PNG
((S)-6-benzhydryl-3-((dimethylamino)methyl)- 11-hyd...)
Show SMILES CN(C)Cc1cnc2-c3c(O)c(=O)ccn3[C@H](Cn12)C(c1ccccc1)c1ccccc1 |r|
Show InChI InChI=1S/C26H26N4O2/c1-28(2)16-20-15-27-26-24-25(32)22(31)13-14-29(24)21(17-30(20)26)23(18-9-5-3-6-10-18)19-11-7-4-8-12-19/h3-15,21,23,32H,16-17H2,1-2H3/t21-/m1/s1
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Novartis AG

US Patent


Assay Description
For influenza NA assays, MDCK cells were plated in Phenol Red-free DMEM (Gibco) supplemented with 2 mM L-Glutamine, 1% sodium pyruvate (Cellgro, Mana...

US Patent US10858366 (2020)


BindingDB Entry DOI: 10.7270/Q2KH0RDJ
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus (strain A/Memphis/1/1971 H3N2))		BDBM474370
PNG
((S)-6-benzhydryl-11-hydroxy-3- (trifluoromethyl)-5...)
Show SMILES Oc1c2-c3ncc(n3C[C@H](C(c3ccccc3)c3ccccc3)n2ccc1=O)C(F)(F)F |r|
Show InChI InChI=1S/C24H18F3N3O2/c25-24(26,27)19-13-28-23-21-22(32)18(31)11-12-29(21)17(14-30(19)23)20(15-7-3-1-4-8-15)16-9-5-2-6-10-16/h1-13,17,20,32H,14H2/t17-/m1/s1
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n/an/an/an/a 1.80E+3n/an/an/an/a



Novartis AG

US Patent




US Patent US10858366 (2020)


BindingDB Entry DOI: 10.7270/Q2KH0RDJ
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus (strain A/Wilson-Smith/1933 H1N1...)		BDBM474372
PNG
((S)-6-benzhydryl-11-hydroxy-3- ((methylamino)methy...)
Show SMILES CNCc1cnc2-c3c(O)c(=O)ccn3[C@H](Cn12)C(c1ccccc1)c1ccccc1 |r|
Show InChI InChI=1S/C25H24N4O2/c1-26-14-19-15-27-25-23-24(31)21(30)12-13-28(23)20(16-29(19)25)22(17-8-4-2-5-9-17)18-10-6-3-7-11-18/h2-13,15,20,22,26,31H,14,16H2,1H3/t20-/m1/s1
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n/an/an/an/a 2.30E+3n/an/an/an/a



Novartis AG

US Patent


Assay Description
For influenza NA assays, MDCK cells were plated in Phenol Red-free DMEM (Gibco) supplemented with 2 mM L-Glutamine, 1% sodium pyruvate (Cellgro, Mana...

US Patent US10858366 (2020)


BindingDB Entry DOI: 10.7270/Q2KH0RDJ
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus (strain A/Wilson-Smith/1933 H1N1...)		BDBM474369
PNG
((S)-6-benzhydryl-11-hydroxy-3- (hydroxymethyl)-5,6...)
Show SMILES OCc1cnc2-c3c(O)c(=O)ccn3[C@H](Cn12)C(c1ccccc1)c1ccccc1 |r|
Show InChI InChI=1S/C24H21N3O3/c28-15-18-13-25-24-22-23(30)20(29)11-12-26(22)19(14-27(18)24)21(16-7-3-1-4-8-16)17-9-5-2-6-10-17/h1-13,19,21,28,30H,14-15H2/t19-/m1/s1
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Novartis AG

US Patent


Assay Description
For influenza NA assays, MDCK cells were plated in Phenol Red-free DMEM (Gibco) supplemented with 2 mM L-Glutamine, 1% sodium pyruvate (Cellgro, Mana...

US Patent US10858366 (2020)


BindingDB Entry DOI: 10.7270/Q2KH0RDJ
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus (strain A/Wilson-Smith/1933 H1N1...)		BDBM474373
PNG
((S)-6-benzhydryl-3- ((cyclohexylamino)methyl)-11-h...)
Show SMILES Oc1c2-c3ncc(CNC4CCCCC4)n3C[C@H](C(c3ccccc3)c3ccccc3)n2ccc1=O |r|
Show InChI InChI=1S/C30H32N4O2/c35-26-16-17-33-25(27(21-10-4-1-5-11-21)22-12-6-2-7-13-22)20-34-24(18-31-23-14-8-3-9-15-23)19-32-30(34)28(33)29(26)36/h1-2,4-7,10-13,16-17,19,23,25,27,31,36H,3,8-9,14-15,18,20H2/t25-/m1/s1
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Novartis AG

US Patent


Assay Description
For influenza NA assays, MDCK cells were plated in Phenol Red-free DMEM (Gibco) supplemented with 2 mM L-Glutamine, 1% sodium pyruvate (Cellgro, Mana...

US Patent US10858366 (2020)


BindingDB Entry DOI: 10.7270/Q2KH0RDJ
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus (strain A/Memphis/1/1971 H3N2))		BDBM474380
PNG
(5-benzhydryl-10-hydroxy-3-methyl-4,5- dihydroimida...)
Show SMILES Cn1cnc-2c1CN(C(c1ccccc1)c1ccccc1)n1ccc(=O)c(O)c-21
Show InChI InChI=1S/C23H20N4O2/c1-25-15-24-20-18(25)14-27(26-13-12-19(28)23(29)22(20)26)21(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-13,15,21,29H,14H2,1H3
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n/an/an/an/a 4.00E+3n/an/an/an/a



Novartis AG

US Patent




US Patent US10858366 (2020)


BindingDB Entry DOI: 10.7270/Q2KH0RDJ
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus (strain A/Wilson-Smith/1933 H1N1...)		BDBM474375
PNG
((S)-6-benzhydryl-11-hydroxy-3- (morpholinomethyl)-...)
Show SMILES Oc1c2-c3ncc(CN4CCOCC4)n3C[C@H](C(c3ccccc3)c3ccccc3)n2ccc1=O |r|
Show InChI InChI=1S/C28H28N4O3/c33-24-11-12-31-23(25(20-7-3-1-4-8-20)21-9-5-2-6-10-21)19-32-22(18-30-13-15-35-16-14-30)17-29-28(32)26(31)27(24)34/h1-12,17,23,25,34H,13-16,18-19H2/t23-/m1/s1
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Novartis AG

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Assay Description
For influenza NA assays, MDCK cells were plated in Phenol Red-free DMEM (Gibco) supplemented with 2 mM L-Glutamine, 1% sodium pyruvate (Cellgro, Mana...

US Patent US10858366 (2020)


BindingDB Entry DOI: 10.7270/Q2KH0RDJ
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus (strain A/Memphis/1/1971 H3N2))		BDBM474374
PNG
((S)-6-benzhydryl-3-((dimethylamino)methyl)- 11-hyd...)
Show SMILES CN(C)Cc1cnc2-c3c(O)c(=O)ccn3[C@H](Cn12)C(c1ccccc1)c1ccccc1 |r|
Show InChI InChI=1S/C26H26N4O2/c1-28(2)16-20-15-27-26-24-25(32)22(31)13-14-29(24)21(17-30(20)26)23(18-9-5-3-6-10-18)19-11-7-4-8-12-19/h3-15,21,23,32H,16-17H2,1-2H3/t21-/m1/s1
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n/an/an/an/a 4.30E+3n/an/an/an/a



Novartis AG

US Patent




US Patent US10858366 (2020)


BindingDB Entry DOI: 10.7270/Q2KH0RDJ
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus (strain A/Memphis/1/1971 H3N2))		BDBM474369
PNG
((S)-6-benzhydryl-11-hydroxy-3- (hydroxymethyl)-5,6...)
Show SMILES OCc1cnc2-c3c(O)c(=O)ccn3[C@H](Cn12)C(c1ccccc1)c1ccccc1 |r|
Show InChI InChI=1S/C24H21N3O3/c28-15-18-13-25-24-22-23(30)20(29)11-12-26(22)19(14-27(18)24)21(16-7-3-1-4-8-16)17-9-5-2-6-10-17/h1-13,19,21,28,30H,14-15H2/t19-/m1/s1
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n/an/an/an/a 4.60E+3n/an/an/an/a



Novartis AG

US Patent




US Patent US10858366 (2020)


BindingDB Entry DOI: 10.7270/Q2KH0RDJ
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus (strain A/Memphis/1/1971 H3N2))		BDBM474371
PNG
((S)-6-benzhydryl-11-hydroxy-10-oxo-5,6- dihydro-10...)
Show SMILES Oc1c2-c3ncc(C#N)n3C[C@H](C(c3ccccc3)c3ccccc3)n2ccc1=O |r|
Show InChI InChI=1S/C24H18N4O2/c25-13-18-14-26-24-22-23(30)20(29)11-12-27(22)19(15-28(18)24)21(16-7-3-1-4-8-16)17-9-5-2-6-10-17/h1-12,14,19,21,30H,15H2/t19-/m1/s1
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n/an/an/an/a 5.70E+3n/an/an/an/a



Novartis AG

US Patent




US Patent US10858366 (2020)


BindingDB Entry DOI: 10.7270/Q2KH0RDJ
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus (strain A/Memphis/1/1971 H3N2))		BDBM474372
PNG
((S)-6-benzhydryl-11-hydroxy-3- ((methylamino)methy...)
Show SMILES CNCc1cnc2-c3c(O)c(=O)ccn3[C@H](Cn12)C(c1ccccc1)c1ccccc1 |r|
Show InChI InChI=1S/C25H24N4O2/c1-26-14-19-15-27-25-23-24(31)21(30)12-13-28(23)20(16-29(19)25)22(17-8-4-2-5-9-17)18-10-6-3-7-11-18/h2-13,15,20,22,26,31H,14,16H2,1H3/t20-/m1/s1
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Novartis AG

US Patent




US Patent US10858366 (2020)


BindingDB Entry DOI: 10.7270/Q2KH0RDJ
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus (strain A/Memphis/1/1971 H3N2))		BDBM474373
PNG
((S)-6-benzhydryl-3- ((cyclohexylamino)methyl)-11-h...)
Show SMILES Oc1c2-c3ncc(CNC4CCCCC4)n3C[C@H](C(c3ccccc3)c3ccccc3)n2ccc1=O |r|
Show InChI InChI=1S/C30H32N4O2/c35-26-16-17-33-25(27(21-10-4-1-5-11-21)22-12-6-2-7-13-22)20-34-24(18-31-23-14-8-3-9-15-23)19-32-30(34)28(33)29(26)36/h1-2,4-7,10-13,16-17,19,23,25,27,31,36H,3,8-9,14-15,18,20H2/t25-/m1/s1
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n/an/an/an/a 6.10E+3n/an/an/an/a



Novartis AG

US Patent




US Patent US10858366 (2020)


BindingDB Entry DOI: 10.7270/Q2KH0RDJ
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus (strain A/Wilson-Smith/1933 H1N1...)		BDBM474376
PNG
((S)-6-benzhydryl-11-hydroxy-N,N-dimethyl- 10-oxo-5...)
Show SMILES CN(C)C(=O)c1cnc2-c3c(O)c(=O)ccn3[C@H](Cn12)C(c1ccccc1)c1ccccc1 |r|
Show InChI InChI=1S/C26H24N4O3/c1-28(2)26(33)19-15-27-25-23-24(32)21(31)13-14-29(23)20(16-30(19)25)22(17-9-5-3-6-10-17)18-11-7-4-8-12-18/h3-15,20,22,32H,16H2,1-2H3/t20-/m1/s1
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n/an/an/an/a 6.30E+3n/an/an/an/a



Novartis AG

US Patent


Assay Description
For influenza NA assays, MDCK cells were plated in Phenol Red-free DMEM (Gibco) supplemented with 2 mM L-Glutamine, 1% sodium pyruvate (Cellgro, Mana...

US Patent US10858366 (2020)


BindingDB Entry DOI: 10.7270/Q2KH0RDJ
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus)		BDBM50498274
PNG
(CHEMBL3581976)
Show SMILES COc1c(O)cc(cc1O)[C@@H]1CC(=O)c2c(O)c(C)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(C)c2O1 |r|
Show InChI InChI=1S/C24H28O12/c1-8-17(29)16-11(26)6-14(10-4-12(27)23(33-3)13(28)5-10)34-22(16)9(2)21(8)36-24-20(32)19(31)18(30)15(7-25)35-24/h4-5,14-15,18-20,24-25,27-32H,6-7H2,1-3H3/t14-,15+,18+,19-,20+,24-/m0/s1
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n/an/an/an/a 6.80E+3n/an/an/an/a



Shenyang Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of Influenza A virus A/PR/8/34 (H1N1) neuraminidase activity measured in infected MDCK cells using MUNANA as substrate assessed as fluores...

J Nat Prod 78: 987-95 (2015)


Article DOI: 10.1021/np500879t
BindingDB Entry DOI: 10.7270/Q2V40Z5K
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus (strain A/Memphis/1/1971 H3N2))		BDBM474375
PNG
((S)-6-benzhydryl-11-hydroxy-3- (morpholinomethyl)-...)
Show SMILES Oc1c2-c3ncc(CN4CCOCC4)n3C[C@H](C(c3ccccc3)c3ccccc3)n2ccc1=O |r|
Show InChI InChI=1S/C28H28N4O3/c33-24-11-12-31-23(25(20-7-3-1-4-8-20)21-9-5-2-6-10-21)19-32-22(18-30-13-15-35-16-14-30)17-29-28(32)26(31)27(24)34/h1-12,17,23,25,34H,13-16,18-19H2/t23-/m1/s1
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n/an/an/an/a 1.00E+4n/an/an/an/a



Novartis AG

US Patent




US Patent US10858366 (2020)


BindingDB Entry DOI: 10.7270/Q2KH0RDJ
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus (strain A/Wilson-Smith/1933 H1N1...)		BDBM474377
PNG
((S)-6-benzhydryl-11-hydroxy-N-methyl-10- oxo-5,6-d...)
Show SMILES CNC(=O)c1cnc2-c3c(O)c(=O)ccn3[C@H](Cn12)C(c1ccccc1)c1ccccc1 |r|
Show InChI InChI=1S/C25H22N4O3/c1-26-25(32)18-14-27-24-22-23(31)20(30)12-13-28(22)19(15-29(18)24)21(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-14,19,21,31H,15H2,1H3,(H,26,32)/t19-/m1/s1
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n/an/an/an/a 1.50E+4n/an/an/an/a



Novartis AG

US Patent


Assay Description
For influenza NA assays, MDCK cells were plated in Phenol Red-free DMEM (Gibco) supplemented with 2 mM L-Glutamine, 1% sodium pyruvate (Cellgro, Mana...

US Patent US10858366 (2020)


BindingDB Entry DOI: 10.7270/Q2KH0RDJ
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus (strain A/Wilson-Smith/1933 H1N1...)		BDBM474378
PNG
((S)-6-benzhydryl-11-hydroxy-N-(2- methoxyethyl)-10...)
Show SMILES COCCNC(=O)c1cnc2-c3c(O)c(=O)ccn3[C@H](Cn12)C(c1ccccc1)c1ccccc1 |r|
Show InChI InChI=1S/C27H26N4O4/c1-35-15-13-28-27(34)20-16-29-26-24-25(33)22(32)12-14-30(24)21(17-31(20)26)23(18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-12,14,16,21,23,33H,13,15,17H2,1H3,(H,28,34)/t21-/m1/s1
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n/an/an/an/a 1.90E+4n/an/an/an/a



Novartis AG

US Patent


Assay Description
For influenza NA assays, MDCK cells were plated in Phenol Red-free DMEM (Gibco) supplemented with 2 mM L-Glutamine, 1% sodium pyruvate (Cellgro, Mana...

US Patent US10858366 (2020)


BindingDB Entry DOI: 10.7270/Q2KH0RDJ
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus)		BDBM50498275
PNG
(CHEMBL3581977)
Show SMILES COc1c(O)cc(cc1O)C1CC(=O)c2c(O)c(C)c(O)c(C)c2O1
Show InChI InChI=1S/C18H18O7/c1-7-15(22)8(2)17-14(16(7)23)10(19)6-13(25-17)9-4-11(20)18(24-3)12(21)5-9/h4-5,13,20-23H,6H2,1-3H3
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n/an/an/an/a 3.05E+4n/an/an/an/a



Shenyang Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of Influenza A virus A/PR/8/34 (H1N1) neuraminidase activity measured in infected MDCK cells using MUNANA as substrate assessed as fluores...

J Nat Prod 78: 987-95 (2015)


Article DOI: 10.1021/np500879t
BindingDB Entry DOI: 10.7270/Q2V40Z5K
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus (strain A/Memphis/1/1971 H3N2))		BDBM474376
PNG
((S)-6-benzhydryl-11-hydroxy-N,N-dimethyl- 10-oxo-5...)
Show SMILES CN(C)C(=O)c1cnc2-c3c(O)c(=O)ccn3[C@H](Cn12)C(c1ccccc1)c1ccccc1 |r|
Show InChI InChI=1S/C26H24N4O3/c1-28(2)26(33)19-15-27-25-23-24(32)21(31)13-14-29(23)20(16-30(19)25)22(17-9-5-3-6-10-17)18-11-7-4-8-12-18/h3-15,20,22,32H,16H2,1-2H3/t20-/m1/s1
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n/an/an/an/a 3.20E+4n/an/an/an/a



Novartis AG

US Patent




US Patent US10858366 (2020)


BindingDB Entry DOI: 10.7270/Q2KH0RDJ
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus (strain A/Memphis/1/1971 H3N2))		BDBM474377
PNG
((S)-6-benzhydryl-11-hydroxy-N-methyl-10- oxo-5,6-d...)
Show SMILES CNC(=O)c1cnc2-c3c(O)c(=O)ccn3[C@H](Cn12)C(c1ccccc1)c1ccccc1 |r|
Show InChI InChI=1S/C25H22N4O3/c1-26-25(32)18-14-27-24-22-23(31)20(30)12-13-28(22)19(15-29(18)24)21(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-14,19,21,31H,15H2,1H3,(H,26,32)/t19-/m1/s1
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n/an/an/an/a>5.00E+4n/an/an/an/a



Novartis AG

US Patent




US Patent US10858366 (2020)


BindingDB Entry DOI: 10.7270/Q2KH0RDJ
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus (strain A/Memphis/1/1971 H3N2))		BDBM474378
PNG
((S)-6-benzhydryl-11-hydroxy-N-(2- methoxyethyl)-10...)
Show SMILES COCCNC(=O)c1cnc2-c3c(O)c(=O)ccn3[C@H](Cn12)C(c1ccccc1)c1ccccc1 |r|
Show InChI InChI=1S/C27H26N4O4/c1-35-15-13-28-27(34)20-16-29-26-24-25(33)22(32)12-14-30(24)21(17-31(20)26)23(18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-12,14,16,21,23,33H,13,15,17H2,1H3,(H,28,34)/t21-/m1/s1
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n/an/an/an/a>5.00E+4n/an/an/an/a



Novartis AG

US Patent




US Patent US10858366 (2020)


BindingDB Entry DOI: 10.7270/Q2KH0RDJ
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus)		BDBM50241243
PNG
(3,4',5,7-Tetrahydroxyflavone-3-glucoside | 3-(beta...)
Show SMILES OC[C@H]1O[C@@H](Oc2c(O)c3c(cc(O)cc3=O)oc2-c2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O |r|
Show InChI InChI=1S/C21H20O11/c22-7-13-15(26)17(28)18(29)21(31-13)32-20-16(27)14-11(25)5-10(24)6-12(14)30-19(20)8-1-3-9(23)4-2-8/h1-6,13,15,17-18,21-24,26-29H,7H2/t13-,15-,17+,18-,21+/m1/s1
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n/an/an/an/a 7.28E+4n/an/an/an/a



Shenyang Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of Influenza A virus A/PR/8/34 (H1N1) neuraminidase activity measured in infected MDCK cells using MUNANA as substrate assessed as fluores...

J Nat Prod 78: 987-95 (2015)


Article DOI: 10.1021/np500879t
BindingDB Entry DOI: 10.7270/Q2V40Z5K
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus (strain A/Aichi/2/1968 H3N2))		BDBM50360450
PNG
(CHEMBL1934618)
Show SMILES CCCCCCCCCCCCS[C@@]1(C[C@H](O)[C@@H](NC(=O)C=C)[C@@H](O1)[C@H](O)[C@H](O)CO)C(O)=O |r|
Show InChI InChI=1S/C24H43NO8S/c1-3-5-6-7-8-9-10-11-12-13-14-34-24(23(31)32)15-17(27)20(25-19(29)4-2)22(33-24)21(30)18(28)16-26/h4,17-18,20-22,26-28,30H,2-3,5-16H2,1H3,(H,25,29)(H,31,32)/t17-,18+,20+,21+,22+,24-/m0/s1
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n/an/an/an/a 4.28E+5n/an/an/an/a



Saitama University

Curated by ChEMBL


Assay Description
Inhibition of Human influenza virus A/Aichi/2/68 (H3N2) neuraminidase using 4-MU-Neu5Ac as substrate after 30 mins by fluorimetry

Bioorg Med Chem 20: 446-54 (2011)


Article DOI: 10.1016/j.bmc.2011.10.064
BindingDB Entry DOI: 10.7270/Q2SN09CZ
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus (A/Puerto Rico/8/34/Mount Sinai(...)		BDBM50360452
PNG
(CHEMBL1934620)
Show SMILES CCCCCCCCCCCCS[C@@]1(C[C@H](O)[C@@H](NC(=O)CCCCCNC(=O)C=C)[C@@H](O1)[C@H](O)[C@H](O)CO)C(O)=O |r|
Show InChI InChI=1S/C30H54N2O9S/c1-3-5-6-7-8-9-10-11-12-16-19-42-30(29(39)40)20-22(34)26(28(41-30)27(38)23(35)21-33)32-25(37)17-14-13-15-18-31-24(36)4-2/h4,22-23,26-28,33-35,38H,2-3,5-21H2,1H3,(H,31,36)(H,32,37)(H,39,40)/t22-,23+,26+,27+,28+,30-/m0/s1
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n/an/an/an/a 7.43E+5n/an/an/an/a



Saitama University

Curated by ChEMBL


Assay Description
Inhibition of Human influenza virus A/PR/8/34 (H1N1) neuraminidase using 4-MU-Neu5Ac as substrate after 30 mins by fluorimetry

Bioorg Med Chem 20: 446-54 (2011)


Article DOI: 10.1016/j.bmc.2011.10.064
BindingDB Entry DOI: 10.7270/Q2SN09CZ
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus (strain A/Aichi/2/1968 H3N2))		BDBM50360452
PNG
(CHEMBL1934620)
Show SMILES CCCCCCCCCCCCS[C@@]1(C[C@H](O)[C@@H](NC(=O)CCCCCNC(=O)C=C)[C@@H](O1)[C@H](O)[C@H](O)CO)C(O)=O |r|
Show InChI InChI=1S/C30H54N2O9S/c1-3-5-6-7-8-9-10-11-12-16-19-42-30(29(39)40)20-22(34)26(28(41-30)27(38)23(35)21-33)32-25(37)17-14-13-15-18-31-24(36)4-2/h4,22-23,26-28,33-35,38H,2-3,5-21H2,1H3,(H,31,36)(H,32,37)(H,39,40)/t22-,23+,26+,27+,28+,30-/m0/s1
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n/an/an/an/a 8.40E+5n/an/an/an/a



Saitama University

Curated by ChEMBL


Assay Description
Inhibition of Human influenza virus A/Aichi/2/68 (H3N2) neuraminidase using 4-MU-Neu5Ac as substrate after 30 mins by fluorimetry

Bioorg Med Chem 20: 446-54 (2011)


Article DOI: 10.1016/j.bmc.2011.10.064
BindingDB Entry DOI: 10.7270/Q2SN09CZ
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus (strain A/Aichi/2/1968 H3N2))		BDBM50360451
PNG
(CHEMBL1934619)
Show SMILES OC[C@@H](O)[C@@H](O)[C@@H]1OC(O)(C[C@H](O)[C@H]1NC(=O)C=C)C(O)=O |r|
Show InChI InChI=1S/C12H19NO9/c1-2-7(17)13-8-5(15)3-12(21,11(19)20)22-10(8)9(18)6(16)4-14/h2,5-6,8-10,14-16,18,21H,1,3-4H2,(H,13,17)(H,19,20)/t5-,6+,8+,9+,10+,12?/m0/s1
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n/an/an/an/a 1.08E+6n/an/an/an/a



Saitama University

Curated by ChEMBL


Assay Description
Inhibition of Human influenza virus A/Aichi/2/68 (H3N2) neuraminidase using 4-MU-Neu5Ac as substrate after 30 mins by fluorimetry

Bioorg Med Chem 20: 446-54 (2011)


Article DOI: 10.1016/j.bmc.2011.10.064
BindingDB Entry DOI: 10.7270/Q2SN09CZ
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus (A/Puerto Rico/8/34/Mount Sinai(...)		BDBM50360450
PNG
(CHEMBL1934618)
Show SMILES CCCCCCCCCCCCS[C@@]1(C[C@H](O)[C@@H](NC(=O)C=C)[C@@H](O1)[C@H](O)[C@H](O)CO)C(O)=O |r|
Show InChI InChI=1S/C24H43NO8S/c1-3-5-6-7-8-9-10-11-12-13-14-34-24(23(31)32)15-17(27)20(25-19(29)4-2)22(33-24)21(30)18(28)16-26/h4,17-18,20-22,26-28,30H,2-3,5-16H2,1H3,(H,25,29)(H,31,32)/t17-,18+,20+,21+,22+,24-/m0/s1
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n/an/an/an/a 1.35E+6n/an/an/an/a



Saitama University

Curated by ChEMBL


Assay Description
Inhibition of Human influenza virus A/PR/8/34 (H1N1) neuraminidase using 4-MU-Neu5Ac as substrate after 30 mins by fluorimetry

Bioorg Med Chem 20: 446-54 (2011)


Article DOI: 10.1016/j.bmc.2011.10.064
BindingDB Entry DOI: 10.7270/Q2SN09CZ
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus (A/Puerto Rico/8/34/Mount Sinai(...)		BDBM50360451
PNG
(CHEMBL1934619)
Show SMILES OC[C@@H](O)[C@@H](O)[C@@H]1OC(O)(C[C@H](O)[C@H]1NC(=O)C=C)C(O)=O |r|
Show InChI InChI=1S/C12H19NO9/c1-2-7(17)13-8-5(15)3-12(21,11(19)20)22-10(8)9(18)6(16)4-14/h2,5-6,8-10,14-16,18,21H,1,3-4H2,(H,13,17)(H,19,20)/t5-,6+,8+,9+,10+,12?/m0/s1
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n/an/an/an/a 2.48E+6n/an/an/an/a



Saitama University

Curated by ChEMBL


Assay Description
Inhibition of Human influenza virus A/PR/8/34 (H1N1) neuraminidase using 4-MU-Neu5Ac as substrate after 30 mins by fluorimetry

Bioorg Med Chem 20: 446-54 (2011)


Article DOI: 10.1016/j.bmc.2011.10.064
BindingDB Entry DOI: 10.7270/Q2SN09CZ
More data for this
Ligand-Target Pair