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PubMed code 25456388

Compile data set for download or QSAR
Found 16 hits of Enzyme Inhibition Constant Data   
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/USSR/90/1977 H1N1))		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 1.80n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of Influenza A virus A/WSN/1933(H1N1) neuraminidase using 2-(4-methylumbelliferyl)-alpha-D-N-acetylneuraminic acid after 15 mins by fluore...

Bioorg Med Chem 22: 6647-54 (2015)


Article DOI: 10.1016/j.bmc.2014.10.005
BindingDB Entry DOI: 10.7270/Q27D2WR9
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Neuraminidase


(Influenza A virus (strain A/USSR/90/1977 H1N1))		BDBM50037601
PNG
(CHEMBL3357203)
Show SMILES CCC(CC)O[C@@H]1C=C(C[C@H](N)[C@H]1NC(C)=O)C(=O)NOCCCc1cc2ccccc2[nH]1 |r,c:7|
Show InChI InChI=1S/C25H36N4O4/c1-4-20(5-2)33-23-15-18(14-21(26)24(23)27-16(3)30)25(31)29-32-12-8-10-19-13-17-9-6-7-11-22(17)28-19/h6-7,9,11,13,15,20-21,23-24,28H,4-5,8,10,12,14,26H2,1-3H3,(H,27,30)(H,29,31)/t21-,23+,24+/m0/s1
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n/an/a 6.40n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of Influenza A virus A/WSN/1933(H1N1) neuraminidase using 2-(4-methylumbelliferyl)-alpha-D-N-acetylneuraminic acid after 15 mins by fluore...

Bioorg Med Chem 22: 6647-54 (2015)


Article DOI: 10.1016/j.bmc.2014.10.005
BindingDB Entry DOI: 10.7270/Q27D2WR9
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus (strain A/USSR/90/1977 H1N1))		BDBM50037545
PNG
(CHEMBL3357204)
Show SMILES CCC(CC)O[C@@H]1C=C(C[C@H](NC(N)=N)[C@H]1NC(C)=O)C(=O)NOC |r,c:7|
Show InChI InChI=1S/C16H29N5O4/c1-5-11(6-2)25-13-8-10(15(23)21-24-4)7-12(20-16(17)18)14(13)19-9(3)22/h8,11-14H,5-7H2,1-4H3,(H,19,22)(H,21,23)(H4,17,18,20)/t12-,13+,14+/m0/s1
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n/an/a 6.80n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of Influenza A virus A/WSN/1933(H1N1) neuraminidase using 2-(4-methylumbelliferyl)-alpha-D-N-acetylneuraminic acid after 15 mins by fluore...

Bioorg Med Chem 22: 6647-54 (2015)


Article DOI: 10.1016/j.bmc.2014.10.005
BindingDB Entry DOI: 10.7270/Q27D2WR9
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus (strain A/USSR/90/1977 H1N1))		BDBM50037546
PNG
(CHEMBL3357205)
Show SMILES CCC(CC)O[C@@H]1C=C(C[C@H](NC(N)=N)[C@H]1NC(C)=O)C(=O)NOCc1ccccc1 |r,c:7|
Show InChI InChI=1S/C22H33N5O4/c1-4-17(5-2)31-19-12-16(11-18(26-22(23)24)20(19)25-14(3)28)21(29)27-30-13-15-9-7-6-8-10-15/h6-10,12,17-20H,4-5,11,13H2,1-3H3,(H,25,28)(H,27,29)(H4,23,24,26)/t18-,19+,20+/m0/s1
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n/an/a 8.5n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of Influenza A virus A/WSN/1933(H1N1) neuraminidase using 2-(4-methylumbelliferyl)-alpha-D-N-acetylneuraminic acid after 15 mins by fluore...

Bioorg Med Chem 22: 6647-54 (2015)


Article DOI: 10.1016/j.bmc.2014.10.005
BindingDB Entry DOI: 10.7270/Q27D2WR9
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus (strain A/USSR/90/1977 H1N1))		BDBM50037552
PNG
(CHEMBL3357211)
Show SMILES CCC(CC)O[C@@H]1C=C(C[C@H](NC(N)=N)[C@H]1NC(C)=O)C(=O)NS(C)(=O)=O |r,c:7|
Show InChI InChI=1S/C16H29N5O5S/c1-5-11(6-2)26-13-8-10(15(23)21-27(4,24)25)7-12(20-16(17)18)14(13)19-9(3)22/h8,11-14H,5-7H2,1-4H3,(H,19,22)(H,21,23)(H4,17,18,20)/t12-,13+,14+/m0/s1
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n/an/a 20n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of Influenza A virus A/WSN/1933(H1N1) neuraminidase using 2-(4-methylumbelliferyl)-alpha-D-N-acetylneuraminic acid after 15 mins by fluore...

Bioorg Med Chem 22: 6647-54 (2015)


Article DOI: 10.1016/j.bmc.2014.10.005
BindingDB Entry DOI: 10.7270/Q27D2WR9
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus (strain A/USSR/90/1977 H1N1))		BDBM50037587
PNG
(CHEMBL3357202)
Show SMILES CCC(CC)O[C@@H]1C=C(C[C@H](N)[C@H]1NC(C)=O)C(=O)NOCc1ccccc1 |r,c:7|
Show InChI InChI=1S/C21H31N3O4/c1-4-17(5-2)28-19-12-16(11-18(22)20(19)23-14(3)25)21(26)24-27-13-15-9-7-6-8-10-15/h6-10,12,17-20H,4-5,11,13,22H2,1-3H3,(H,23,25)(H,24,26)/t18-,19+,20+/m0/s1
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n/an/a 31n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of Influenza A virus A/WSN/1933(H1N1) neuraminidase using 2-(4-methylumbelliferyl)-alpha-D-N-acetylneuraminic acid after 15 mins by fluore...

Bioorg Med Chem 22: 6647-54 (2015)


Article DOI: 10.1016/j.bmc.2014.10.005
BindingDB Entry DOI: 10.7270/Q27D2WR9
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus (strain A/USSR/90/1977 H1N1))		BDBM50037555
PNG
(CHEMBL3357214)
Show SMILES CCC(CC)O[C@@H]1C=C(C[C@H](NC(N)=N)[C@H]1NC(C)=O)C(=O)NS(=O)(=O)c1ccccc1 |r,c:7|
Show InChI InChI=1S/C21H31N5O5S/c1-4-15(5-2)31-18-12-14(11-17(25-21(22)23)19(18)24-13(3)27)20(28)26-32(29,30)16-9-7-6-8-10-16/h6-10,12,15,17-19H,4-5,11H2,1-3H3,(H,24,27)(H,26,28)(H4,22,23,25)/t17-,18+,19+/m0/s1
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n/an/a 38n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of Influenza A virus A/WSN/1933(H1N1) neuraminidase using 2-(4-methylumbelliferyl)-alpha-D-N-acetylneuraminic acid after 15 mins by fluore...

Bioorg Med Chem 22: 6647-54 (2015)


Article DOI: 10.1016/j.bmc.2014.10.005
BindingDB Entry DOI: 10.7270/Q27D2WR9
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus (strain A/USSR/90/1977 H1N1))		BDBM50037554
PNG
(CHEMBL3357213)
Show SMILES CCCCS(=O)(=O)NC(=O)C1=C[C@@H](OC(CC)CC)[C@H](NC(C)=O)[C@H](C1)NC(N)=N |r,t:10|
Show InChI InChI=1S/C19H35N5O5S/c1-5-8-9-30(27,28)24-18(26)13-10-15(23-19(20)21)17(22-12(4)25)16(11-13)29-14(6-2)7-3/h11,14-17H,5-10H2,1-4H3,(H,22,25)(H,24,26)(H4,20,21,23)/t15-,16+,17+/m0/s1
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n/an/a 42n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of Influenza A virus A/WSN/1933(H1N1) neuraminidase using 2-(4-methylumbelliferyl)-alpha-D-N-acetylneuraminic acid after 15 mins by fluore...

Bioorg Med Chem 22: 6647-54 (2015)


Article DOI: 10.1016/j.bmc.2014.10.005
BindingDB Entry DOI: 10.7270/Q27D2WR9
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus (strain A/USSR/90/1977 H1N1))		BDBM50037556
PNG
(CHEMBL3357201)
Show SMILES CCC(CC)O[C@@H]1C=C(C[C@H](N)[C@H]1NC(C)=O)C(=O)NOC |r,c:7|
Show InChI InChI=1S/C15H27N3O4/c1-5-11(6-2)22-13-8-10(15(20)18-21-4)7-12(16)14(13)17-9(3)19/h8,11-14H,5-7,16H2,1-4H3,(H,17,19)(H,18,20)/t12-,13+,14+/m0/s1
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n/an/a 45n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of Influenza A virus A/WSN/1933(H1N1) neuraminidase using 2-(4-methylumbelliferyl)-alpha-D-N-acetylneuraminic acid after 15 mins by fluore...

Bioorg Med Chem 22: 6647-54 (2015)


Article DOI: 10.1016/j.bmc.2014.10.005
BindingDB Entry DOI: 10.7270/Q27D2WR9
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus (strain A/USSR/90/1977 H1N1))		BDBM50037548
PNG
(CHEMBL3357207)
Show SMILES CCC(CC)O[C@@H]1C=C(C[C@H](N)[C@H]1NC(C)=O)C(=O)NS(C)(=O)=O |r,c:7|
Show InChI InChI=1S/C15H27N3O5S/c1-5-11(6-2)23-13-8-10(15(20)18-24(4,21)22)7-12(16)14(13)17-9(3)19/h8,11-14H,5-7,16H2,1-4H3,(H,17,19)(H,18,20)/t12-,13+,14+/m0/s1
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n/an/a 68n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of Influenza A virus A/WSN/1933(H1N1) neuraminidase using 2-(4-methylumbelliferyl)-alpha-D-N-acetylneuraminic acid after 15 mins by fluore...

Bioorg Med Chem 22: 6647-54 (2015)


Article DOI: 10.1016/j.bmc.2014.10.005
BindingDB Entry DOI: 10.7270/Q27D2WR9
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus (strain A/USSR/90/1977 H1N1))		BDBM50037553
PNG
(CHEMBL3357212)
Show SMILES CCC(CC)O[C@@H]1C=C(C[C@H](NC(N)=N)[C@H]1NC(C)=O)C(=O)NS(=O)(=O)C(F)(F)F |r,c:7|
Show InChI InChI=1S/C16H26F3N5O5S/c1-4-10(5-2)29-12-7-9(14(26)24-30(27,28)16(17,18)19)6-11(23-15(20)21)13(12)22-8(3)25/h7,10-13H,4-6H2,1-3H3,(H,22,25)(H,24,26)(H4,20,21,23)/t11-,12+,13+/m0/s1
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n/an/a 94n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of Influenza A virus A/WSN/1933(H1N1) neuraminidase using 2-(4-methylumbelliferyl)-alpha-D-N-acetylneuraminic acid after 15 mins by fluore...

Bioorg Med Chem 22: 6647-54 (2015)


Article DOI: 10.1016/j.bmc.2014.10.005
BindingDB Entry DOI: 10.7270/Q27D2WR9
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus (strain A/USSR/90/1977 H1N1))		BDBM50037547
PNG
(CHEMBL3357206)
Show SMILES CCC(CC)O[C@@H]1C=C(C[C@H](NC(N)=N)[C@H]1NC(C)=O)C(=O)NOCCCc1cc2ccccc2[nH]1 |r,c:7|
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n/an/a 151n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of Influenza A virus A/WSN/1933(H1N1) neuraminidase using 2-(4-methylumbelliferyl)-alpha-D-N-acetylneuraminic acid after 15 mins by fluore...

Bioorg Med Chem 22: 6647-54 (2015)


Article DOI: 10.1016/j.bmc.2014.10.005
BindingDB Entry DOI: 10.7270/Q27D2WR9
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus (strain A/USSR/90/1977 H1N1))		BDBM50028483
PNG
(CHEMBL3342331)
Show SMILES CCC(CC)O[C@@H]1C=C(C[C@H](N)[C@H]1NC(C)=O)C(=O)NO |r,c:7|
Show InChI InChI=1S/C14H25N3O4/c1-4-10(5-2)21-12-7-9(14(19)17-20)6-11(15)13(12)16-8(3)18/h7,10-13,20H,4-6,15H2,1-3H3,(H,16,18)(H,17,19)/t11-,12+,13+/m0/s1
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n/an/a 384n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of Influenza A virus A/WSN/1933(H1N1) neuraminidase using 2-(4-methylumbelliferyl)-alpha-D-N-acetylneuraminic acid after 15 mins by fluore...

Bioorg Med Chem 22: 6647-54 (2015)


Article DOI: 10.1016/j.bmc.2014.10.005
BindingDB Entry DOI: 10.7270/Q27D2WR9
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus (strain A/USSR/90/1977 H1N1))		BDBM50037551
PNG
(CHEMBL3357210)
Show SMILES CCC(CC)O[C@@H]1C=C(C[C@H](N)[C@H]1NC(C)=O)C(=O)NS(=O)(=O)c1ccccc1 |r,c:7|
Show InChI InChI=1S/C20H29N3O5S/c1-4-15(5-2)28-18-12-14(11-17(21)19(18)22-13(3)24)20(25)23-29(26,27)16-9-7-6-8-10-16/h6-10,12,15,17-19H,4-5,11,21H2,1-3H3,(H,22,24)(H,23,25)/t17-,18+,19+/m0/s1
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n/an/a 574n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of Influenza A virus A/WSN/1933(H1N1) neuraminidase using 2-(4-methylumbelliferyl)-alpha-D-N-acetylneuraminic acid after 15 mins by fluore...

Bioorg Med Chem 22: 6647-54 (2015)


Article DOI: 10.1016/j.bmc.2014.10.005
BindingDB Entry DOI: 10.7270/Q27D2WR9
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus (strain A/USSR/90/1977 H1N1))		BDBM50037550
PNG
(CHEMBL3357209)
Show SMILES CCCCS(=O)(=O)NC(=O)C1=C[C@@H](OC(CC)CC)[C@H](NC(C)=O)[C@@H](N)C1 |r,t:10|
Show InChI InChI=1S/C18H33N3O5S/c1-5-8-9-27(24,25)21-18(23)13-10-15(19)17(20-12(4)22)16(11-13)26-14(6-2)7-3/h11,14-17H,5-10,19H2,1-4H3,(H,20,22)(H,21,23)/t15-,16+,17+/m0/s1
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n/an/a 656n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of Influenza A virus A/WSN/1933(H1N1) neuraminidase using 2-(4-methylumbelliferyl)-alpha-D-N-acetylneuraminic acid after 15 mins by fluore...

Bioorg Med Chem 22: 6647-54 (2015)


Article DOI: 10.1016/j.bmc.2014.10.005
BindingDB Entry DOI: 10.7270/Q27D2WR9
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus (strain A/USSR/90/1977 H1N1))		BDBM50037549
PNG
(CHEMBL3357208)
Show SMILES CCC(CC)O[C@@H]1C=C(C[C@H](N)[C@H]1NC(C)=O)C(=O)NS(=O)(=O)C(F)(F)F |r,c:7|
Show InChI InChI=1S/C15H24F3N3O5S/c1-4-10(5-2)26-12-7-9(6-11(19)13(12)20-8(3)22)14(23)21-27(24,25)15(16,17)18/h7,10-13H,4-6,19H2,1-3H3,(H,20,22)(H,21,23)/t11-,12+,13+/m0/s1
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n/an/a 1.20E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of Influenza A virus A/WSN/1933(H1N1) neuraminidase using 2-(4-methylumbelliferyl)-alpha-D-N-acetylneuraminic acid after 15 mins by fluore...

Bioorg Med Chem 22: 6647-54 (2015)


Article DOI: 10.1016/j.bmc.2014.10.005
BindingDB Entry DOI: 10.7270/Q27D2WR9
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%