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Compile Data Set for Download or QSAR

Found 158 hits Enz. Inhib. hit(s) with all data for entry = 50001747   
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/Memphis/1/1971 H3N2))		BDBM50365357
PNG
(CHEMBL4168935)
Show SMILES CCC(CC)O[C@@H]1C=C([C@@H]([C@H](NC(N)=N)[C@H]1NC(C)=O)n1cc(nn1)C(O)CC)C(O)=O |r,c:7|
Show InChI InChI=1S/C20H33N7O5/c1-5-11(6-2)32-15-8-12(19(30)31)18(27-9-13(25-26-27)14(29)7-3)17(24-20(21)22)16(15)23-10(4)28/h8-9,11,14-18,29H,5-7H2,1-4H3,(H,23,28)(H,30,31)(H4,21,22,24)/t14?,15-,16+,17-,18+/m1/s1
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 4n/an/an/an/an/an/an/an/a



Shandong University

Curated by ChEMBL


Assay Description
Inhibition of Influenza A virus (H3N2) neuraminidase activity

J Med Chem 61: 6379-6397 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00929
BindingDB Entry DOI: 10.7270/Q2H41V0C
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus (strain A/Memphis/1/1971 H3N2))		BDBM50365364
PNG
(CHEMBL4161008)
Show SMILES CCC(CC)O[C@@H]1C=C([C@@H]([C@H](N)[C@H]1NC(C)=O)n1cc(nn1)C(O)CC)C(O)=O |r,c:7|
Show InChI InChI=1S/C19H31N5O5/c1-5-11(6-2)29-15-8-12(19(27)28)18(16(20)17(15)21-10(4)25)24-9-13(22-23-24)14(26)7-3/h8-9,11,14-18,26H,5-7,20H2,1-4H3,(H,21,25)(H,27,28)/t14?,15-,16-,17+,18+/m1/s1
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 20n/an/an/an/an/an/an/an/a



Shandong University

Curated by ChEMBL


Assay Description
Inhibition of Influenza A virus (H3N2) neuraminidase activity

J Med Chem 61: 6379-6397 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00929
BindingDB Entry DOI: 10.7270/Q2H41V0C
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus)		BDBM50365364
PNG
(CHEMBL4161008)
Show SMILES CCC(CC)O[C@@H]1C=C([C@@H]([C@H](N)[C@H]1NC(C)=O)n1cc(nn1)C(O)CC)C(O)=O |r,c:7|
Show InChI InChI=1S/C19H31N5O5/c1-5-11(6-2)29-15-8-12(19(27)28)18(16(20)17(15)21-10(4)25)24-9-13(22-23-24)14(26)7-3/h8-9,11,14-18,26H,5-7,20H2,1-4H3,(H,21,25)(H,27,28)/t14?,15-,16-,17+,18+/m1/s1
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>100n/an/an/an/an/an/an/an/a



Shandong University

Curated by ChEMBL


Assay Description
Inhibition of Influenza A virus (H1N1) neuraminidase activity

J Med Chem 61: 6379-6397 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00929
BindingDB Entry DOI: 10.7270/Q2H41V0C
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus)		BDBM50365357
PNG
(CHEMBL4168935)
Show SMILES CCC(CC)O[C@@H]1C=C([C@@H]([C@H](NC(N)=N)[C@H]1NC(C)=O)n1cc(nn1)C(O)CC)C(O)=O |r,c:7|
Show InChI InChI=1S/C20H33N7O5/c1-5-11(6-2)32-15-8-12(19(30)31)18(27-9-13(25-26-27)14(29)7-3)17(24-20(21)22)16(15)23-10(4)28/h8-9,11,14-18,29H,5-7H2,1-4H3,(H,23,28)(H,30,31)(H4,21,22,24)/t14?,15-,16+,17-,18+/m1/s1
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>100n/an/an/an/an/an/an/an/a



Shandong University

Curated by ChEMBL


Assay Description
Inhibition of Influenza A virus (H1N1) neuraminidase activity

J Med Chem 61: 6379-6397 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00929
BindingDB Entry DOI: 10.7270/Q2H41V0C
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus)		BDBM50365366
PNG
(CHEMBL1232591)
Show SMILES [H][C@]1(OC(C(O)=O)=C(C\C=C\c2ccc(C)cc2)[C@H](O)[C@H]1NC(C)=O)[C@H](O)[C@H](O)CO |r,t:6|
Show InChI InChI=1S/C21H27NO8/c1-11-6-8-13(9-7-11)4-3-5-14-17(26)16(22-12(2)24)20(18(27)15(25)10-23)30-19(14)21(28)29/h3-4,6-9,15-18,20,23,25-27H,5,10H2,1-2H3,(H,22,24)(H,28,29)/b4-3+/t15-,16-,17+,18-,20-/m1/s1
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 1.70E+3n/an/an/an/an/an/an/an/a



Shandong University

Curated by ChEMBL


Assay Description
Inhibition of Influenza A virus (A/Paris/2590/2009(H1N1)) neuraminidase activity by fluorometric assay

J Med Chem 61: 6379-6397 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00929
BindingDB Entry DOI: 10.7270/Q2H41V0C
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus)		BDBM50365366
PNG
(CHEMBL1232591)
Show SMILES [H][C@]1(OC(C(O)=O)=C(C\C=C\c2ccc(C)cc2)[C@H](O)[C@H]1NC(C)=O)[C@H](O)[C@H](O)CO |r,t:6|
Show InChI InChI=1S/C21H27NO8/c1-11-6-8-13(9-7-11)4-3-5-14-17(26)16(22-12(2)24)20(18(27)15(25)10-23)30-19(14)21(28)29/h3-4,6-9,15-18,20,23,25-27H,5,10H2,1-2H3,(H,22,24)(H,28,29)/b4-3+/t15-,16-,17+,18-,20-/m1/s1
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 7.30E+3n/an/an/an/an/an/an/an/a



Shandong University

Curated by ChEMBL


Assay Description
Inhibition of Influenza A virus (A/HongKong/156/97 (H5N1)) neuraminidase activity by fluorometric assay

J Med Chem 61: 6379-6397 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00929
BindingDB Entry DOI: 10.7270/Q2H41V0C
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus (strain A/Memphis/1/1971 H3N2))		BDBM50365366
PNG
(CHEMBL1232591)
Show SMILES [H][C@]1(OC(C(O)=O)=C(C\C=C\c2ccc(C)cc2)[C@H](O)[C@H]1NC(C)=O)[C@H](O)[C@H](O)CO |r,t:6|
Show InChI InChI=1S/C21H27NO8/c1-11-6-8-13(9-7-11)4-3-5-14-17(26)16(22-12(2)24)20(18(27)15(25)10-23)30-19(14)21(28)29/h3-4,6-9,15-18,20,23,25-27H,5,10H2,1-2H3,(H,22,24)(H,28,29)/b4-3+/t15-,16-,17+,18-,20-/m1/s1
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 2.19E+5n/an/an/an/an/an/an/an/a



Shandong University

Curated by ChEMBL


Assay Description
Inhibition of Influenza A virus (A/Paris/908/97 (H3N2)) neuraminidase activity by fluorometric assay

J Med Chem 61: 6379-6397 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00929
BindingDB Entry DOI: 10.7270/Q2H41V0C
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus)		BDBM50365361
PNG
(CHEMBL4161935)
Show SMILES CCC(CC)O[C@@H]1C=C(C[C@H](NCc2ccc(cc2)N(CC)CC)[C@H]1NC(C)=O)C(O)=O |r,c:7|
Show InChI InChI=1S/C25H39N3O4/c1-6-21(7-2)32-23-15-19(25(30)31)14-22(24(23)27-17(5)29)26-16-18-10-12-20(13-11-18)28(8-3)9-4/h10-13,15,21-24,26H,6-9,14,16H2,1-5H3,(H,27,29)(H,30,31)/t22-,23+,24+/m0/s1
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n/an/a 0.350n/an/an/an/an/an/a



Shandong University

Curated by ChEMBL


Assay Description
Inhibition of Influenza A virus (A/chicken/china/415/2013(H9N2)) neuraminidase activity using 4-MUNANA as substrate preincubated for 10 mins followed...

J Med Chem 61: 6379-6397 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00929
BindingDB Entry DOI: 10.7270/Q2H41V0C
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus)		BDBM50365361
PNG
(CHEMBL4161935)
Show SMILES CCC(CC)O[C@@H]1C=C(C[C@H](NCc2ccc(cc2)N(CC)CC)[C@H]1NC(C)=O)C(O)=O |r,c:7|
Show InChI InChI=1S/C25H39N3O4/c1-6-21(7-2)32-23-15-19(25(30)31)14-22(24(23)27-17(5)29)26-16-18-10-12-20(13-11-18)28(8-3)9-4/h10-13,15,21-24,26H,6-9,14,16H2,1-5H3,(H,27,29)(H,30,31)/t22-,23+,24+/m0/s1
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n/an/a 0.490n/an/an/an/an/an/a



Shandong University

Curated by ChEMBL


Assay Description
Inhibition of Influenza A virus (A/Chicken/Hebei/LZF/2014(H5N2)) neuraminidase activity using 4-MUNANA as substrate preincubated for 10 mins followed...

J Med Chem 61: 6379-6397 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00929
BindingDB Entry DOI: 10.7270/Q2H41V0C
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus)		BDBM50365361
PNG
(CHEMBL4161935)
Show SMILES CCC(CC)O[C@@H]1C=C(C[C@H](NCc2ccc(cc2)N(CC)CC)[C@H]1NC(C)=O)C(O)=O |r,c:7|
Show InChI InChI=1S/C25H39N3O4/c1-6-21(7-2)32-23-15-19(25(30)31)14-22(24(23)27-17(5)29)26-16-18-10-12-20(13-11-18)28(8-3)9-4/h10-13,15,21-24,26H,6-9,14,16H2,1-5H3,(H,27,29)(H,30,31)/t22-,23+,24+/m0/s1
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n/an/a 0.550n/an/an/an/an/an/a



Shandong University

Curated by ChEMBL


Assay Description
Inhibition of Influenza A virus (A/California/04/2009(H1N1)) neuraminidase activity using 4-MUNANA as substrate preincubated for 10 mins followed by ...

J Med Chem 61: 6379-6397 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00929
BindingDB Entry DOI: 10.7270/Q2H41V0C
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus)		BDBM50365365
PNG
(CHEMBL4175711)
Show SMILES CCC(CC)O[C@@H]1C=C(C[C@H](NCCCNc2cccc(Cl)c2C)[C@H]1NC(C)=O)C(O)=O |r,c:7|
Show InChI InChI=1S/C24H36ClN3O4/c1-5-18(6-2)32-22-14-17(24(30)31)13-21(23(22)28-16(4)29)27-12-8-11-26-20-10-7-9-19(25)15(20)3/h7,9-10,14,18,21-23,26-27H,5-6,8,11-13H2,1-4H3,(H,28,29)(H,30,31)/t21-,22+,23+/m0/s1
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n/an/a 0.590n/an/an/an/an/an/a



Shandong University

Curated by ChEMBL


Assay Description
Inhibition of Influenza A virus (H1N1) neuraminidase activity

J Med Chem 61: 6379-6397 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00929
BindingDB Entry DOI: 10.7270/Q2H41V0C
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus)		BDBM50365361
PNG
(CHEMBL4161935)
Show SMILES CCC(CC)O[C@@H]1C=C(C[C@H](NCc2ccc(cc2)N(CC)CC)[C@H]1NC(C)=O)C(O)=O |r,c:7|
Show InChI InChI=1S/C25H39N3O4/c1-6-21(7-2)32-23-15-19(25(30)31)14-22(24(23)27-17(5)29)26-16-18-10-12-20(13-11-18)28(8-3)9-4/h10-13,15,21-24,26H,6-9,14,16H2,1-5H3,(H,27,29)(H,30,31)/t22-,23+,24+/m0/s1
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n/an/a 1.10n/an/an/an/an/an/a



Shandong University

Curated by ChEMBL


Assay Description
Inhibition of Influenza A virus (A/Babol/36/2005(H3N2)) neuraminidase activity using 4-MUNANA as substrate preincubated for 10 mins followed by subst...

J Med Chem 61: 6379-6397 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00929
BindingDB Entry DOI: 10.7270/Q2H41V0C
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus (A/Puerto Rico/8/34/Mount Sinai(...)		BDBM50365361
PNG
(CHEMBL4161935)
Show SMILES CCC(CC)O[C@@H]1C=C(C[C@H](NCc2ccc(cc2)N(CC)CC)[C@H]1NC(C)=O)C(O)=O |r,c:7|
Show InChI InChI=1S/C25H39N3O4/c1-6-21(7-2)32-23-15-19(25(30)31)14-22(24(23)27-17(5)29)26-16-18-10-12-20(13-11-18)28(8-3)9-4/h10-13,15,21-24,26H,6-9,14,16H2,1-5H3,(H,27,29)(H,30,31)/t22-,23+,24+/m0/s1
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n/an/a 1.20n/an/an/an/an/an/a



Shandong University

Curated by ChEMBL


Assay Description
Inhibition of Influenza A virus (A/PuertoRico/8/1934(H1N1)) neuraminidase activity using 4-MUNANA as substrate preincubated for 10 mins followed by s...

J Med Chem 61: 6379-6397 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00929
BindingDB Entry DOI: 10.7270/Q2H41V0C
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus)		BDBM50365361
PNG
(CHEMBL4161935)
Show SMILES CCC(CC)O[C@@H]1C=C(C[C@H](NCc2ccc(cc2)N(CC)CC)[C@H]1NC(C)=O)C(O)=O |r,c:7|
Show InChI InChI=1S/C25H39N3O4/c1-6-21(7-2)32-23-15-19(25(30)31)14-22(24(23)27-17(5)29)26-16-18-10-12-20(13-11-18)28(8-3)9-4/h10-13,15,21-24,26H,6-9,14,16H2,1-5H3,(H,27,29)(H,30,31)/t22-,23+,24+/m0/s1
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n/an/a 1.30n/an/an/an/an/an/a



Shandong University

Curated by ChEMBL


Assay Description
Inhibition of Influenza A virus (A/duck/Guangdong/674/2014(H5N6)) neuraminidase activity using 4-MUNANA as substrate preincubated for 10 mins followe...

J Med Chem 61: 6379-6397 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00929
BindingDB Entry DOI: 10.7270/Q2H41V0C
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus)		BDBM50364067
PNG
(CHEMBL4175983)
Show SMILES CCC(CC)O[C@@H]1C=C(C[C@H](NCc2ccc(cc2)N2CCCC2)[C@H]1NC(C)=O)C(O)=O |r,c:7|
Show InChI InChI=1S/C25H37N3O4/c1-4-21(5-2)32-23-15-19(25(30)31)14-22(24(23)27-17(3)29)26-16-18-8-10-20(11-9-18)28-12-6-7-13-28/h8-11,15,21-24,26H,4-7,12-14,16H2,1-3H3,(H,27,29)(H,30,31)/t22-,23+,24+/m0/s1
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n/an/a 1.80n/an/an/an/an/an/a



Shandong University

Curated by ChEMBL


Assay Description
Inhibition of Influenza A virus (A/Babol/36/2005(H3N2)) neuraminidase activity using 4-MUNANA as substrate preincubated for 10 mins followed by subst...

J Med Chem 61: 6379-6397 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00929
BindingDB Entry DOI: 10.7270/Q2H41V0C
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus)		BDBM50365361
PNG
(CHEMBL4161935)
Show SMILES CCC(CC)O[C@@H]1C=C(C[C@H](NCc2ccc(cc2)N(CC)CC)[C@H]1NC(C)=O)C(O)=O |r,c:7|
Show InChI InChI=1S/C25H39N3O4/c1-6-21(7-2)32-23-15-19(25(30)31)14-22(24(23)27-17(5)29)26-16-18-10-12-20(13-11-18)28(8-3)9-4/h10-13,15,21-24,26H,6-9,14,16H2,1-5H3,(H,27,29)(H,30,31)/t22-,23+,24+/m0/s1
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n/an/a 1.80n/an/an/an/an/an/a



Shandong University

Curated by ChEMBL


Assay Description
Inhibition of Influenza A virus (A/Anhui/1/2013(H7N9)) neuraminidase activity using 4-MUNANA as substrate preincubated for 10 mins followed by substr...

J Med Chem 61: 6379-6397 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00929
BindingDB Entry DOI: 10.7270/Q2H41V0C
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus)		BDBM50364067
PNG
(CHEMBL4175983)
Show SMILES CCC(CC)O[C@@H]1C=C(C[C@H](NCc2ccc(cc2)N2CCCC2)[C@H]1NC(C)=O)C(O)=O |r,c:7|
Show InChI InChI=1S/C25H37N3O4/c1-4-21(5-2)32-23-15-19(25(30)31)14-22(24(23)27-17(3)29)26-16-18-8-10-20(11-9-18)28-12-6-7-13-28/h8-11,15,21-24,26H,4-7,12-14,16H2,1-3H3,(H,27,29)(H,30,31)/t22-,23+,24+/m0/s1
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n/an/a 2.10n/an/an/an/an/an/a



Shandong University

Curated by ChEMBL


Assay Description
Inhibition of Influenza A virus (A/chicken/china/415/2013(H9N2)) neuraminidase activity using 4-MUNANA as substrate preincubated for 10 mins followed...

J Med Chem 61: 6379-6397 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00929
BindingDB Entry DOI: 10.7270/Q2H41V0C
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus)		BDBM50364067
PNG
(CHEMBL4175983)
Show SMILES CCC(CC)O[C@@H]1C=C(C[C@H](NCc2ccc(cc2)N2CCCC2)[C@H]1NC(C)=O)C(O)=O |r,c:7|
Show InChI InChI=1S/C25H37N3O4/c1-4-21(5-2)32-23-15-19(25(30)31)14-22(24(23)27-17(3)29)26-16-18-8-10-20(11-9-18)28-12-6-7-13-28/h8-11,15,21-24,26H,4-7,12-14,16H2,1-3H3,(H,27,29)(H,30,31)/t22-,23+,24+/m0/s1
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n/an/a 2.30n/an/an/an/an/an/a



Shandong University

Curated by ChEMBL


Assay Description
Inhibition of Influenza A virus (A/California/04/2009(H1N1)) neuraminidase activity using 4-MUNANA as substrate preincubated for 10 mins followed by ...

J Med Chem 61: 6379-6397 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00929
BindingDB Entry DOI: 10.7270/Q2H41V0C
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus)		BDBM50365363
PNG
(CHEMBL4163386)
Show SMILES CCC(CC)O[C@@H]1C=C(C[C@H](NCc2ccc(cc2)N(C)c2ccccc2)[C@H]1NC(C)=O)C(O)=O |r,c:7|
Show InChI InChI=1S/C28H37N3O4/c1-5-24(6-2)35-26-17-21(28(33)34)16-25(27(26)30-19(3)32)29-18-20-12-14-23(15-13-20)31(4)22-10-8-7-9-11-22/h7-15,17,24-27,29H,5-6,16,18H2,1-4H3,(H,30,32)(H,33,34)/t25-,26+,27+/m0/s1
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n/an/a 2.30n/an/an/an/an/an/a



Shandong University

Curated by ChEMBL


Assay Description
Inhibition of Influenza A virus (A/chicken/china/415/2013(H9N2)) neuraminidase activity using 4-MUNANA as substrate preincubated for 10 mins followed...

J Med Chem 61: 6379-6397 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00929
BindingDB Entry DOI: 10.7270/Q2H41V0C
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus (A/Puerto Rico/8/34/Mount Sinai(...)		BDBM50364067
PNG
(CHEMBL4175983)
Show SMILES CCC(CC)O[C@@H]1C=C(C[C@H](NCc2ccc(cc2)N2CCCC2)[C@H]1NC(C)=O)C(O)=O |r,c:7|
Show InChI InChI=1S/C25H37N3O4/c1-4-21(5-2)32-23-15-19(25(30)31)14-22(24(23)27-17(3)29)26-16-18-8-10-20(11-9-18)28-12-6-7-13-28/h8-11,15,21-24,26H,4-7,12-14,16H2,1-3H3,(H,27,29)(H,30,31)/t22-,23+,24+/m0/s1
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n/an/a 2.70n/an/an/an/an/an/a



Shandong University

Curated by ChEMBL


Assay Description
Inhibition of Influenza A virus (A/PuertoRico/8/1934(H1N1)) neuraminidase activity using 4-MUNANA as substrate preincubated for 10 mins followed by s...

J Med Chem 61: 6379-6397 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00929
BindingDB Entry DOI: 10.7270/Q2H41V0C
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus)		BDBM50365359
PNG
(CHEMBL4172581)
Show SMILES CCC(CC)O[C@@H]1C=C(C[C@H](NCc2ccc(cc2)N(C)C)[C@H]1NC(C)=O)C(O)=O |r,c:7|
Show InChI InChI=1S/C23H35N3O4/c1-6-19(7-2)30-21-13-17(23(28)29)12-20(22(21)25-15(3)27)24-14-16-8-10-18(11-9-16)26(4)5/h8-11,13,19-22,24H,6-7,12,14H2,1-5H3,(H,25,27)(H,28,29)/t20-,21+,22+/m0/s1
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n/an/a 4.10n/an/an/an/an/an/a



Shandong University

Curated by ChEMBL


Assay Description
Inhibition of Influenza A virus (A/California/04/2009(H1N1)) neuraminidase activity using 4-MUNANA as substrate preincubated for 10 mins followed by ...

J Med Chem 61: 6379-6397 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00929
BindingDB Entry DOI: 10.7270/Q2H41V0C
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus)		BDBM50365359
PNG
(CHEMBL4172581)
Show SMILES CCC(CC)O[C@@H]1C=C(C[C@H](NCc2ccc(cc2)N(C)C)[C@H]1NC(C)=O)C(O)=O |r,c:7|
Show InChI InChI=1S/C23H35N3O4/c1-6-19(7-2)30-21-13-17(23(28)29)12-20(22(21)25-15(3)27)24-14-16-8-10-18(11-9-16)26(4)5/h8-11,13,19-22,24H,6-7,12,14H2,1-5H3,(H,25,27)(H,28,29)/t20-,21+,22+/m0/s1
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n/an/a 4.10n/an/an/an/an/an/a



Shandong University

Curated by ChEMBL


Assay Description
Inhibition of Influenza A virus (A/Babol/36/2005(H3N2)) neuraminidase activity using 4-MUNANA as substrate preincubated for 10 mins followed by subst...

J Med Chem 61: 6379-6397 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00929
BindingDB Entry DOI: 10.7270/Q2H41V0C
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus)		BDBM50364067
PNG
(CHEMBL4175983)
Show SMILES CCC(CC)O[C@@H]1C=C(C[C@H](NCc2ccc(cc2)N2CCCC2)[C@H]1NC(C)=O)C(O)=O |r,c:7|
Show InChI InChI=1S/C25H37N3O4/c1-4-21(5-2)32-23-15-19(25(30)31)14-22(24(23)27-17(3)29)26-16-18-8-10-20(11-9-18)28-12-6-7-13-28/h8-11,15,21-24,26H,4-7,12-14,16H2,1-3H3,(H,27,29)(H,30,31)/t22-,23+,24+/m0/s1
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n/an/a 4.10n/an/an/an/an/an/a



Shandong University

Curated by ChEMBL


Assay Description
Inhibition of Influenza A virus (A/goose/Jiangsu/1306/2014(H5N8)) neuraminidase activity using 4-MUNANA as substrate preincubated for 10 mins followe...

J Med Chem 61: 6379-6397 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00929
BindingDB Entry DOI: 10.7270/Q2H41V0C
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus)		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 4.20n/an/an/an/an/an/a



Shandong University

Curated by ChEMBL


Assay Description
Inhibition of Influenza A virus (A/chicken/china/415/2013(H9N2)) neuraminidase activity using 4-MUNANA as substrate preincubated for 10 mins followed...

J Med Chem 61: 6379-6397 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00929
BindingDB Entry DOI: 10.7270/Q2H41V0C
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Neuraminidase


(Influenza A virus)		BDBM50330326
PNG
((4S,5R,6R)-5-Acetylamino-4-guanidino-6-((1R,3R)-1,...)
Show SMILES [#6]-[#6](=O)-[#7]-[#6@@H]-1-[#6@H](-[#6]=[#6](-[#8]-[#6@H]-1-[#6@H](-[#8])-[#6@H](-[#8])-[#6]-[#8])-[#6](-[#8])=O)\[#7]=[#6](\[#7])-[#7] |r,c:6|
Show InChI InChI=1S/C12H20N4O7/c1-4(18)15-8-5(16-12(13)14)2-7(11(21)22)23-10(8)9(20)6(19)3-17/h2,5-6,8-10,17,19-20H,3H2,1H3,(H,15,18)(H,21,22)(H4,13,14,16)/t5-,6+,8+,9+,10+/m0/s1
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n/an/a 4.30n/an/an/an/an/an/a



Shandong University

Curated by ChEMBL


Assay Description
Inhibition of Influenza A virus (A/California/04/2009(H1N1)) neuraminidase activity using 4-MUNANA as substrate preincubated for 10 mins followed by ...

J Med Chem 61: 6379-6397 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00929
BindingDB Entry DOI: 10.7270/Q2H41V0C
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Neuraminidase


(Influenza A virus)		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 4.5n/an/an/an/an/an/a



Shandong University

Curated by ChEMBL


Assay Description
Inhibition of Influenza A virus (A/California/04/2009(H1N1)) neuraminidase activity using 4-MUNANA as substrate preincubated for 10 mins followed by ...

J Med Chem 61: 6379-6397 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00929
BindingDB Entry DOI: 10.7270/Q2H41V0C
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Neuraminidase


(Influenza A virus)		BDBM50364067
PNG
(CHEMBL4175983)
Show SMILES CCC(CC)O[C@@H]1C=C(C[C@H](NCc2ccc(cc2)N2CCCC2)[C@H]1NC(C)=O)C(O)=O |r,c:7|
Show InChI InChI=1S/C25H37N3O4/c1-4-21(5-2)32-23-15-19(25(30)31)14-22(24(23)27-17(3)29)26-16-18-8-10-20(11-9-18)28-12-6-7-13-28/h8-11,15,21-24,26H,4-7,12-14,16H2,1-3H3,(H,27,29)(H,30,31)/t22-,23+,24+/m0/s1
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n/an/a 4.5n/an/an/an/an/an/a



Shandong University

Curated by ChEMBL


Assay Description
Inhibition of Influenza A virus (A/Chicken/Hebei/LZF/2014(H5N2)) neuraminidase activity using 4-MUNANA as substrate preincubated for 10 mins followed...

J Med Chem 61: 6379-6397 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00929
BindingDB Entry DOI: 10.7270/Q2H41V0C
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus (A/Puerto Rico/8/34/Mount Sinai(...)		BDBM50365359
PNG
(CHEMBL4172581)
Show SMILES CCC(CC)O[C@@H]1C=C(C[C@H](NCc2ccc(cc2)N(C)C)[C@H]1NC(C)=O)C(O)=O |r,c:7|
Show InChI InChI=1S/C23H35N3O4/c1-6-19(7-2)30-21-13-17(23(28)29)12-20(22(21)25-15(3)27)24-14-16-8-10-18(11-9-16)26(4)5/h8-11,13,19-22,24H,6-7,12,14H2,1-5H3,(H,25,27)(H,28,29)/t20-,21+,22+/m0/s1
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n/an/a 5.10n/an/an/an/an/an/a



Shandong University

Curated by ChEMBL


Assay Description
Inhibition of Influenza A virus (A/PuertoRico/8/1934(H1N1)) neuraminidase activity using 4-MUNANA as substrate preincubated for 10 mins followed by s...

J Med Chem 61: 6379-6397 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00929
BindingDB Entry DOI: 10.7270/Q2H41V0C
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus (A/Puerto Rico/8/34/Mount Sinai(...)		BDBM50330326
PNG
((4S,5R,6R)-5-Acetylamino-4-guanidino-6-((1R,3R)-1,...)
Show SMILES [#6]-[#6](=O)-[#7]-[#6@@H]-1-[#6@H](-[#6]=[#6](-[#8]-[#6@H]-1-[#6@H](-[#8])-[#6@H](-[#8])-[#6]-[#8])-[#6](-[#8])=O)\[#7]=[#6](\[#7])-[#7] |r,c:6|
Show InChI InChI=1S/C12H20N4O7/c1-4(18)15-8-5(16-12(13)14)2-7(11(21)22)23-10(8)9(20)6(19)3-17/h2,5-6,8-10,17,19-20H,3H2,1H3,(H,15,18)(H,21,22)(H4,13,14,16)/t5-,6+,8+,9+,10+/m0/s1
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n/an/a 5.30n/an/an/an/an/an/a



Shandong University

Curated by ChEMBL


Assay Description
Inhibition of Influenza A virus (A/PuertoRico/8/1934(H1N1)) neuraminidase activity using 4-MUNANA as substrate preincubated for 10 mins followed by s...

J Med Chem 61: 6379-6397 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00929
BindingDB Entry DOI: 10.7270/Q2H41V0C
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Neuraminidase


(Influenza A virus)		BDBM50365361
PNG
(CHEMBL4161935)
Show SMILES CCC(CC)O[C@@H]1C=C(C[C@H](NCc2ccc(cc2)N(CC)CC)[C@H]1NC(C)=O)C(O)=O |r,c:7|
Show InChI InChI=1S/C25H39N3O4/c1-6-21(7-2)32-23-15-19(25(30)31)14-22(24(23)27-17(5)29)26-16-18-10-12-20(13-11-18)28(8-3)9-4/h10-13,15,21-24,26H,6-9,14,16H2,1-5H3,(H,27,29)(H,30,31)/t22-,23+,24+/m0/s1
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n/an/a 5.30n/an/an/an/an/an/a



Shandong University

Curated by ChEMBL


Assay Description
Inhibition of Influenza A virus (A/goose/Jiangsu/1306/2014(H5N8)) neuraminidase activity using 4-MUNANA as substrate preincubated for 10 mins followe...

J Med Chem 61: 6379-6397 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00929
BindingDB Entry DOI: 10.7270/Q2H41V0C
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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n/an/a 5.40n/an/an/an/an/an/a



Shandong University

Curated by ChEMBL


Assay Description
Inhibition of Influenza A virus (A/PuertoRico/8/1934(H1N1)) neuraminidase activity using 4-MUNANA as substrate preincubated for 10 mins followed by s...

J Med Chem 61: 6379-6397 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00929
BindingDB Entry DOI: 10.7270/Q2H41V0C
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Neuraminidase


(Influenza A virus)		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 5.40n/an/an/an/an/an/a



Shandong University

Curated by ChEMBL


Assay Description
Inhibition of Influenza A virus (A/Chicken/Hebei/LZF/2014(H5N2)) neuraminidase activity using 4-MUNANA as substrate preincubated for 10 mins followed...

J Med Chem 61: 6379-6397 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00929
BindingDB Entry DOI: 10.7270/Q2H41V0C
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Neuraminidase


(Influenza A virus)		BDBM50365359
PNG
(CHEMBL4172581)
Show SMILES CCC(CC)O[C@@H]1C=C(C[C@H](NCc2ccc(cc2)N(C)C)[C@H]1NC(C)=O)C(O)=O |r,c:7|
Show InChI InChI=1S/C23H35N3O4/c1-6-19(7-2)30-21-13-17(23(28)29)12-20(22(21)25-15(3)27)24-14-16-8-10-18(11-9-16)26(4)5/h8-11,13,19-22,24H,6-7,12,14H2,1-5H3,(H,25,27)(H,28,29)/t20-,21+,22+/m0/s1
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n/an/a 5.70n/an/an/an/an/an/a



Shandong University

Curated by ChEMBL


Assay Description
Inhibition of Influenza A virus (A/chicken/china/415/2013(H9N2)) neuraminidase activity using 4-MUNANA as substrate preincubated for 10 mins followed...

J Med Chem 61: 6379-6397 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00929
BindingDB Entry DOI: 10.7270/Q2H41V0C
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus)		BDBM50365363
PNG
(CHEMBL4163386)
Show SMILES CCC(CC)O[C@@H]1C=C(C[C@H](NCc2ccc(cc2)N(C)c2ccccc2)[C@H]1NC(C)=O)C(O)=O |r,c:7|
Show InChI InChI=1S/C28H37N3O4/c1-5-24(6-2)35-26-17-21(28(33)34)16-25(27(26)30-19(3)32)29-18-20-12-14-23(15-13-20)31(4)22-10-8-7-9-11-22/h7-15,17,24-27,29H,5-6,16,18H2,1-4H3,(H,30,32)(H,33,34)/t25-,26+,27+/m0/s1
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Shandong University

Curated by ChEMBL


Assay Description
Inhibition of Influenza A virus (A/Babol/36/2005(H3N2)) neuraminidase activity using 4-MUNANA as substrate preincubated for 10 mins followed by subst...

J Med Chem 61: 6379-6397 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00929
BindingDB Entry DOI: 10.7270/Q2H41V0C
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus)		BDBM50364067
PNG
(CHEMBL4175983)
Show SMILES CCC(CC)O[C@@H]1C=C(C[C@H](NCc2ccc(cc2)N2CCCC2)[C@H]1NC(C)=O)C(O)=O |r,c:7|
Show InChI InChI=1S/C25H37N3O4/c1-4-21(5-2)32-23-15-19(25(30)31)14-22(24(23)27-17(3)29)26-16-18-8-10-20(11-9-18)28-12-6-7-13-28/h8-11,15,21-24,26H,4-7,12-14,16H2,1-3H3,(H,27,29)(H,30,31)/t22-,23+,24+/m0/s1
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n/an/a 6.5n/an/an/an/an/an/a



Shandong University

Curated by ChEMBL


Assay Description
Inhibition of Influenza A virus (A/Anhui/1/2013(H7N9)) neuraminidase activity using 4-MUNANA as substrate preincubated for 10 mins followed by substr...

J Med Chem 61: 6379-6397 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00929
BindingDB Entry DOI: 10.7270/Q2H41V0C
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus)		BDBM50330326
PNG
((4S,5R,6R)-5-Acetylamino-4-guanidino-6-((1R,3R)-1,...)
Show SMILES [#6]-[#6](=O)-[#7]-[#6@@H]-1-[#6@H](-[#6]=[#6](-[#8]-[#6@H]-1-[#6@H](-[#8])-[#6@H](-[#8])-[#6]-[#8])-[#6](-[#8])=O)\[#7]=[#6](\[#7])-[#7] |r,c:6|
Show InChI InChI=1S/C12H20N4O7/c1-4(18)15-8-5(16-12(13)14)2-7(11(21)22)23-10(8)9(20)6(19)3-17/h2,5-6,8-10,17,19-20H,3H2,1H3,(H,15,18)(H,21,22)(H4,13,14,16)/t5-,6+,8+,9+,10+/m0/s1
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n/an/a 6.70n/an/an/an/an/an/a



Shandong University

Curated by ChEMBL


Assay Description
Inhibition of Influenza A virus (A/Anhui/1/2005(H5N1)) neuraminidase H274Y mutant activity using 4-MUNANA as substrate preincubated for 10 mins follo...

J Med Chem 61: 6379-6397 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00929
BindingDB Entry DOI: 10.7270/Q2H41V0C
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Neuraminidase


(Influenza A virus)		BDBM50330326
PNG
((4S,5R,6R)-5-Acetylamino-4-guanidino-6-((1R,3R)-1,...)
Show SMILES [#6]-[#6](=O)-[#7]-[#6@@H]-1-[#6@H](-[#6]=[#6](-[#8]-[#6@H]-1-[#6@H](-[#8])-[#6@H](-[#8])-[#6]-[#8])-[#6](-[#8])=O)\[#7]=[#6](\[#7])-[#7] |r,c:6|
Show InChI InChI=1S/C12H20N4O7/c1-4(18)15-8-5(16-12(13)14)2-7(11(21)22)23-10(8)9(20)6(19)3-17/h2,5-6,8-10,17,19-20H,3H2,1H3,(H,15,18)(H,21,22)(H4,13,14,16)/t5-,6+,8+,9+,10+/m0/s1
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n/an/a 6.80n/an/an/an/an/an/a



Shandong University

Curated by ChEMBL


Assay Description
Inhibition of Influenza A virus (A/Babol/36/2005(H3N2)) neuraminidase activity using 4-MUNANA as substrate preincubated for 10 mins followed by subst...

J Med Chem 61: 6379-6397 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00929
BindingDB Entry DOI: 10.7270/Q2H41V0C
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Neuraminidase


(Influenza A virus)		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 7.10n/an/an/an/an/an/a



Shandong University

Curated by ChEMBL


Assay Description
Inhibition of Influenza A virus (A/Babol/36/2005(H3N2)) neuraminidase activity using 4-MUNANA as substrate preincubated for 10 mins followed by subst...

J Med Chem 61: 6379-6397 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00929
BindingDB Entry DOI: 10.7270/Q2H41V0C
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Neuraminidase


(Influenza A virus)		BDBM50330326
PNG
((4S,5R,6R)-5-Acetylamino-4-guanidino-6-((1R,3R)-1,...)
Show SMILES [#6]-[#6](=O)-[#7]-[#6@@H]-1-[#6@H](-[#6]=[#6](-[#8]-[#6@H]-1-[#6@H](-[#8])-[#6@H](-[#8])-[#6]-[#8])-[#6](-[#8])=O)\[#7]=[#6](\[#7])-[#7] |r,c:6|
Show InChI InChI=1S/C12H20N4O7/c1-4(18)15-8-5(16-12(13)14)2-7(11(21)22)23-10(8)9(20)6(19)3-17/h2,5-6,8-10,17,19-20H,3H2,1H3,(H,15,18)(H,21,22)(H4,13,14,16)/t5-,6+,8+,9+,10+/m0/s1
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n/an/a 7.40n/an/an/an/an/an/a



Shandong University

Curated by ChEMBL


Assay Description
Inhibition of Influenza A virus (A/goose/Jiangsu/1306/2014(H5N8)) neuraminidase activity using 4-MUNANA as substrate preincubated for 10 mins followe...

J Med Chem 61: 6379-6397 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00929
BindingDB Entry DOI: 10.7270/Q2H41V0C
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Neuraminidase


(Influenza A virus)		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 7.80n/an/an/an/an/an/a



Shandong University

Curated by ChEMBL


Assay Description
Inhibition of Influenza A virus (A/goose/Jiangsu/1306/2014(H5N8)) neuraminidase activity using 4-MUNANA as substrate preincubated for 10 mins followe...

J Med Chem 61: 6379-6397 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00929
BindingDB Entry DOI: 10.7270/Q2H41V0C
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Neuraminidase


(Influenza A virus)		BDBM50365359
PNG
(CHEMBL4172581)
Show SMILES CCC(CC)O[C@@H]1C=C(C[C@H](NCc2ccc(cc2)N(C)C)[C@H]1NC(C)=O)C(O)=O |r,c:7|
Show InChI InChI=1S/C23H35N3O4/c1-6-19(7-2)30-21-13-17(23(28)29)12-20(22(21)25-15(3)27)24-14-16-8-10-18(11-9-16)26(4)5/h8-11,13,19-22,24H,6-7,12,14H2,1-5H3,(H,25,27)(H,28,29)/t20-,21+,22+/m0/s1
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n/an/a 8.40n/an/an/an/an/an/a



Shandong University

Curated by ChEMBL


Assay Description
Inhibition of Influenza A virus (A/Anhui/1/2013(H7N9)) neuraminidase activity using 4-MUNANA as substrate preincubated for 10 mins followed by substr...

J Med Chem 61: 6379-6397 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00929
BindingDB Entry DOI: 10.7270/Q2H41V0C
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus)		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 8.40n/an/an/an/an/an/a



Shandong University

Curated by ChEMBL


Assay Description
Inhibition of Influenza A virus (A/Anhui/1/2013(H7N9)) neuraminidase activity using 4-MUNANA as substrate preincubated for 10 mins followed by substr...

J Med Chem 61: 6379-6397 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00929
BindingDB Entry DOI: 10.7270/Q2H41V0C
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Neuraminidase


(Influenza A virus)		BDBM50365359
PNG
(CHEMBL4172581)
Show SMILES CCC(CC)O[C@@H]1C=C(C[C@H](NCc2ccc(cc2)N(C)C)[C@H]1NC(C)=O)C(O)=O |r,c:7|
Show InChI InChI=1S/C23H35N3O4/c1-6-19(7-2)30-21-13-17(23(28)29)12-20(22(21)25-15(3)27)24-14-16-8-10-18(11-9-16)26(4)5/h8-11,13,19-22,24H,6-7,12,14H2,1-5H3,(H,25,27)(H,28,29)/t20-,21+,22+/m0/s1
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n/an/a 8.90n/an/an/an/an/an/a



Shandong University

Curated by ChEMBL


Assay Description
Inhibition of Influenza A virus (A/Chicken/Hebei/LZF/2014(H5N2)) neuraminidase activity using 4-MUNANA as substrate preincubated for 10 mins followed...

J Med Chem 61: 6379-6397 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00929
BindingDB Entry DOI: 10.7270/Q2H41V0C
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus)		BDBM50330326
PNG
((4S,5R,6R)-5-Acetylamino-4-guanidino-6-((1R,3R)-1,...)
Show SMILES [#6]-[#6](=O)-[#7]-[#6@@H]-1-[#6@H](-[#6]=[#6](-[#8]-[#6@H]-1-[#6@H](-[#8])-[#6@H](-[#8])-[#6]-[#8])-[#6](-[#8])=O)\[#7]=[#6](\[#7])-[#7] |r,c:6|
Show InChI InChI=1S/C12H20N4O7/c1-4(18)15-8-5(16-12(13)14)2-7(11(21)22)23-10(8)9(20)6(19)3-17/h2,5-6,8-10,17,19-20H,3H2,1H3,(H,15,18)(H,21,22)(H4,13,14,16)/t5-,6+,8+,9+,10+/m0/s1
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n/an/a 9.20n/an/an/an/an/an/a



Shandong University

Curated by ChEMBL


Assay Description
Inhibition of Influenza A virus (A/chicken/china/415/2013(H9N2)) neuraminidase activity using 4-MUNANA as substrate preincubated for 10 mins followed...

J Med Chem 61: 6379-6397 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00929
BindingDB Entry DOI: 10.7270/Q2H41V0C
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Neuraminidase


(Influenza A virus)		BDBM50365359
PNG
(CHEMBL4172581)
Show SMILES CCC(CC)O[C@@H]1C=C(C[C@H](NCc2ccc(cc2)N(C)C)[C@H]1NC(C)=O)C(O)=O |r,c:7|
Show InChI InChI=1S/C23H35N3O4/c1-6-19(7-2)30-21-13-17(23(28)29)12-20(22(21)25-15(3)27)24-14-16-8-10-18(11-9-16)26(4)5/h8-11,13,19-22,24H,6-7,12,14H2,1-5H3,(H,25,27)(H,28,29)/t20-,21+,22+/m0/s1
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n/an/a 9.5n/an/an/an/an/an/a



Shandong University

Curated by ChEMBL


Assay Description
Inhibition of Influenza A virus (A/goose/Jiangsu/1306/2014(H5N8)) neuraminidase activity using 4-MUNANA as substrate preincubated for 10 mins followe...

J Med Chem 61: 6379-6397 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00929
BindingDB Entry DOI: 10.7270/Q2H41V0C
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus (A/Puerto Rico/8/34/Mount Sinai(...)		BDBM50365363
PNG
(CHEMBL4163386)
Show SMILES CCC(CC)O[C@@H]1C=C(C[C@H](NCc2ccc(cc2)N(C)c2ccccc2)[C@H]1NC(C)=O)C(O)=O |r,c:7|
Show InChI InChI=1S/C28H37N3O4/c1-5-24(6-2)35-26-17-21(28(33)34)16-25(27(26)30-19(3)32)29-18-20-12-14-23(15-13-20)31(4)22-10-8-7-9-11-22/h7-15,17,24-27,29H,5-6,16,18H2,1-4H3,(H,30,32)(H,33,34)/t25-,26+,27+/m0/s1
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n/an/a 9.60n/an/an/an/an/an/a



Shandong University

Curated by ChEMBL


Assay Description
Inhibition of Influenza A virus (A/PuertoRico/8/1934(H1N1)) neuraminidase activity using 4-MUNANA as substrate preincubated for 10 mins followed by s...

J Med Chem 61: 6379-6397 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00929
BindingDB Entry DOI: 10.7270/Q2H41V0C
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus)		BDBM50028523
PNG
(CHEMBL3342485)
Show SMILES CCC(CC)O[C@@H]1C=C(C[C@H](NCc2ccc(cc2)-c2cccs2)[C@H]1NC(C)=O)C(O)=O |r,c:7|
Show InChI InChI=1S/C25H32N2O4S/c1-4-20(5-2)31-22-14-19(25(29)30)13-21(24(22)27-16(3)28)26-15-17-8-10-18(11-9-17)23-7-6-12-32-23/h6-12,14,20-22,24,26H,4-5,13,15H2,1-3H3,(H,27,28)(H,29,30)/t21-,22+,24+/m0/s1
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n/an/a 9.80n/an/an/an/an/an/a



Shandong University

Curated by ChEMBL


Assay Description
Inhibition of Influenza A virus (A/goose/Guangdong/SH7/2013(H5N1)) neuraminidase activity using 4-MUNANA as substrate preincubated for 10 mins follow...

J Med Chem 61: 6379-6397 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00929
BindingDB Entry DOI: 10.7270/Q2H41V0C
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus)		BDBM50330326
PNG
((4S,5R,6R)-5-Acetylamino-4-guanidino-6-((1R,3R)-1,...)
Show SMILES [#6]-[#6](=O)-[#7]-[#6@@H]-1-[#6@H](-[#6]=[#6](-[#8]-[#6@H]-1-[#6@H](-[#8])-[#6@H](-[#8])-[#6]-[#8])-[#6](-[#8])=O)\[#7]=[#6](\[#7])-[#7] |r,c:6|
Show InChI InChI=1S/C12H20N4O7/c1-4(18)15-8-5(16-12(13)14)2-7(11(21)22)23-10(8)9(20)6(19)3-17/h2,5-6,8-10,17,19-20H,3H2,1H3,(H,15,18)(H,21,22)(H4,13,14,16)/t5-,6+,8+,9+,10+/m0/s1
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n/an/a 9.80n/an/an/an/an/an/a



Shandong University

Curated by ChEMBL


Assay Description
Inhibition of Influenza A virus (A/goose/Guangdong/SH7/2013(H5N1)) neuraminidase activity using 4-MUNANA as substrate preincubated for 10 mins follow...

J Med Chem 61: 6379-6397 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00929
BindingDB Entry DOI: 10.7270/Q2H41V0C
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Neuraminidase


(Influenza A virus)		BDBM50365363
PNG
(CHEMBL4163386)
Show SMILES CCC(CC)O[C@@H]1C=C(C[C@H](NCc2ccc(cc2)N(C)c2ccccc2)[C@H]1NC(C)=O)C(O)=O |r,c:7|
Show InChI InChI=1S/C28H37N3O4/c1-5-24(6-2)35-26-17-21(28(33)34)16-25(27(26)30-19(3)32)29-18-20-12-14-23(15-13-20)31(4)22-10-8-7-9-11-22/h7-15,17,24-27,29H,5-6,16,18H2,1-4H3,(H,30,32)(H,33,34)/t25-,26+,27+/m0/s1
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n/an/a 11n/an/an/an/an/an/a



Shandong University

Curated by ChEMBL


Assay Description
Inhibition of Influenza A virus (A/Anhui/1/2013(H7N9)) neuraminidase activity using 4-MUNANA as substrate preincubated for 10 mins followed by substr...

J Med Chem 61: 6379-6397 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00929
BindingDB Entry DOI: 10.7270/Q2H41V0C
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus)		BDBM50364067
PNG
(CHEMBL4175983)
Show SMILES CCC(CC)O[C@@H]1C=C(C[C@H](NCc2ccc(cc2)N2CCCC2)[C@H]1NC(C)=O)C(O)=O |r,c:7|
Show InChI InChI=1S/C25H37N3O4/c1-4-21(5-2)32-23-15-19(25(30)31)14-22(24(23)27-17(3)29)26-16-18-8-10-20(11-9-18)28-12-6-7-13-28/h8-11,15,21-24,26H,4-7,12-14,16H2,1-3H3,(H,27,29)(H,30,31)/t22-,23+,24+/m0/s1
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n/an/a 11n/an/an/an/an/an/a



Shandong University

Curated by ChEMBL


Assay Description
Inhibition of Influenza A virus (A/duck/Guangdong/674/2014(H5N6)) neuraminidase activity using 4-MUNANA as substrate preincubated for 10 mins followe...

J Med Chem 61: 6379-6397 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00929
BindingDB Entry DOI: 10.7270/Q2H41V0C
More data for this
Ligand-Target Pair
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