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PubMed code 9526556

Compile data set for download or QSAR
Found 18 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 (A/Puerto Rico/8/34/Mount Sinai(...)		BDBM4945
PNG
((2R,3R,4S)-4-amino-3-acetamido-2-[(2-phenylethyl)(...)
Show SMILES [H][C@]1(OC(=C[C@H](N)[C@H]1NC(C)=O)C(O)=O)C(=O)N(CCC)CCc1ccccc1 |r,c:3|
Show InChI InChI=1S/C20H27N3O5/c1-3-10-23(11-9-14-7-5-4-6-8-14)19(25)18-17(22-13(2)24)15(21)12-16(28-18)20(26)27/h4-8,12,15,17-18H,3,9-11,21H2,1-2H3,(H,22,24)(H,26,27)/t15-,17+,18+/m0/s1
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n/an/a 2n/an/an/an/an/an/a



Glaxo Wellcome Research and Development Limited

Curated by ChEMBL


Assay Description
Compound was tested for inhibitory concentration against Influenza sialidase type A

J Med Chem 41: 798-807 (1998)


Article DOI: 10.1021/jm9703754
BindingDB Entry DOI: 10.7270/Q2M32WFK
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza B virus (B/Lee/40))		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 4n/an/an/an/an/an/a



Glaxo Wellcome Research and Development Limited

Curated by ChEMBL


Assay Description
Compound was tested for inhibitory concentration against Influenza sialidase type B

J Med Chem 41: 798-807 (1998)


Article DOI: 10.1021/jm9703754
BindingDB Entry DOI: 10.7270/Q2M32WFK
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Neuraminidase


(Influenza A virus (A/Puerto Rico/8/34/Mount Sinai(...)		BDBM4952
PNG
((2R,3R,4S)-4-amino-3-acetamido-2-[ethyl(2-phenylet...)
Show SMILES [H][C@]1(OC(=C[C@H](N)[C@H]1NC(C)=O)C(O)=O)C(=O)N(CC)CCc1ccccc1 |r,c:3|
Show InChI InChI=1S/C19H25N3O5/c1-3-22(10-9-13-7-5-4-6-8-13)18(24)17-16(21-12(2)23)14(20)11-15(27-17)19(25)26/h4-8,11,14,16-17H,3,9-10,20H2,1-2H3,(H,21,23)(H,25,26)/t14-,16+,17+/m0/s1
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n/an/a 5n/an/an/an/an/an/a



Glaxo Wellcome Research and Development Limited

Curated by ChEMBL


Assay Description
Compound was tested for inhibitory concentration against Influenza sialidase type A

J Med Chem 41: 798-807 (1998)


Article DOI: 10.1021/jm9703754
BindingDB Entry DOI: 10.7270/Q2M32WFK
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 5n/an/an/an/an/an/a



Glaxo Wellcome Research and Development Limited

Curated by ChEMBL


Assay Description
Compound was tested for inhibitory concentration against Influenza sialidase type A

J Med Chem 41: 798-807 (1998)


Article DOI: 10.1021/jm9703754
BindingDB Entry DOI: 10.7270/Q2M32WFK
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Neuraminidase


(Influenza A virus (A/Puerto Rico/8/34/Mount Sinai(...)		BDBM4958
PNG
((2R,3R,4S)-4-amino-3-acetamido-2-[(2-methylpropyl)...)
Show SMILES [H][C@]1(OC(=C[C@H](N)[C@H]1NC(C)=O)C(O)=O)C(=O)N(CCc1ccccc1)CC(C)C |r,c:3|
Show InChI InChI=1S/C21H29N3O5/c1-13(2)12-24(10-9-15-7-5-4-6-8-15)20(26)19-18(23-14(3)25)16(22)11-17(29-19)21(27)28/h4-8,11,13,16,18-19H,9-10,12,22H2,1-3H3,(H,23,25)(H,27,28)/t16-,18+,19+/m0/s1
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n/an/a 14n/an/an/an/an/an/a



Glaxo Wellcome Research and Development Limited

Curated by ChEMBL


Assay Description
Compound was tested for inhibitory concentration against Influenza sialidase type A

J Med Chem 41: 798-807 (1998)


Article DOI: 10.1021/jm9703754
BindingDB Entry DOI: 10.7270/Q2M32WFK
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus (A/Puerto Rico/8/34/Mount Sinai(...)		BDBM4951
PNG
((2R,3R,4S)-4-amino-3-acetamido-2-[methyl(2-phenyle...)
Show SMILES [H][C@]1(OC(=C[C@H](N)[C@H]1NC(C)=O)C(O)=O)C(=O)N(C)CCc1ccccc1 |r,c:3|
Show InChI InChI=1S/C18H23N3O5/c1-11(22)20-15-13(19)10-14(18(24)25)26-16(15)17(23)21(2)9-8-12-6-4-3-5-7-12/h3-7,10,13,15-16H,8-9,19H2,1-2H3,(H,20,22)(H,24,25)/t13-,15+,16+/m0/s1
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n/an/a 320n/an/an/an/an/an/a



Glaxo Wellcome Research and Development Limited

Curated by ChEMBL


Assay Description
Compound was tested for inhibitory concentration against Influenza sialidase type A

J Med Chem 41: 798-807 (1998)


Article DOI: 10.1021/jm9703754
BindingDB Entry DOI: 10.7270/Q2M32WFK
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus (A/Puerto Rico/8/34/Mount Sinai(...)		BDBM50063303
PNG
((2R,3R,4S)-3-acetamido-4-amino-2-((1R,2R)-1,2,3-tr...)
Show SMILES CC(=O)N[C@@H]1[C@@H](N)C=C(O[C@H]1[C@H](O)[C@H](O)CO)C(O)=O |r,c:7|
Show InChI InChI=1S/C11H18N2O7/c1-4(15)13-8-5(12)2-7(11(18)19)20-10(8)9(17)6(16)3-14/h2,5-6,8-10,14,16-17H,3,12H2,1H3,(H,13,15)(H,18,19)/t5-,6+,8+,9+,10+/m0/s1
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n/an/a 320n/an/an/an/an/an/a



Glaxo Wellcome Research and Development Limited

Curated by ChEMBL


Assay Description
Compound was tested for inhibitory concentration against Influenza sialidase type A

J Med Chem 41: 798-807 (1998)


Article DOI: 10.1021/jm9703754
BindingDB Entry DOI: 10.7270/Q2M32WFK
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza B virus (B/Lee/40))		BDBM50063303
PNG
((2R,3R,4S)-3-acetamido-4-amino-2-((1R,2R)-1,2,3-tr...)
Show SMILES CC(=O)N[C@@H]1[C@@H](N)C=C(O[C@H]1[C@H](O)[C@H](O)CO)C(O)=O |r,c:7|
Show InChI InChI=1S/C11H18N2O7/c1-4(15)13-8-5(12)2-7(11(18)19)20-10(8)9(17)6(16)3-14/h2,5-6,8-10,14,16-17H,3,12H2,1H3,(H,13,15)(H,18,19)/t5-,6+,8+,9+,10+/m0/s1
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n/an/a 410n/an/an/an/an/an/a



Glaxo Wellcome Research and Development Limited

Curated by ChEMBL


Assay Description
Compound was tested for inhibitory concentration against Influenza sialidase type B

J Med Chem 41: 798-807 (1998)


Article DOI: 10.1021/jm9703754
BindingDB Entry DOI: 10.7270/Q2M32WFK
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza B virus (B/Lee/40))		BDBM4945
PNG
((2R,3R,4S)-4-amino-3-acetamido-2-[(2-phenylethyl)(...)
Show SMILES [H][C@]1(OC(=C[C@H](N)[C@H]1NC(C)=O)C(O)=O)C(=O)N(CCC)CCc1ccccc1 |r,c:3|
Show InChI InChI=1S/C20H27N3O5/c1-3-10-23(11-9-14-7-5-4-6-8-14)19(25)18-17(22-13(2)24)15(21)12-16(28-18)20(26)27/h4-8,12,15,17-18H,3,9-11,21H2,1-2H3,(H,22,24)(H,26,27)/t15-,17+,18+/m0/s1
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n/an/a 3.60E+3n/an/an/an/an/an/a



Glaxo Wellcome Research and Development Limited

Curated by ChEMBL


Assay Description
Compound was tested for inhibitory concentration against Influenza sialidase type B

J Med Chem 41: 798-807 (1998)


Article DOI: 10.1021/jm9703754
BindingDB Entry DOI: 10.7270/Q2M32WFK
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza B virus (B/Lee/40))		BDBM4952
PNG
((2R,3R,4S)-4-amino-3-acetamido-2-[ethyl(2-phenylet...)
Show SMILES [H][C@]1(OC(=C[C@H](N)[C@H]1NC(C)=O)C(O)=O)C(=O)N(CC)CCc1ccccc1 |r,c:3|
Show InChI InChI=1S/C19H25N3O5/c1-3-22(10-9-13-7-5-4-6-8-13)18(24)17-16(21-12(2)23)14(20)11-15(27-17)19(25)26/h4-8,11,14,16-17H,3,9-10,20H2,1-2H3,(H,21,23)(H,25,26)/t14-,16+,17+/m0/s1
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n/an/a 8.20E+3n/an/an/an/an/an/a



Glaxo Wellcome Research and Development Limited

Curated by ChEMBL


Assay Description
Compound was tested for inhibitory concentration against Influenza sialidase type B

J Med Chem 41: 798-807 (1998)


Article DOI: 10.1021/jm9703754
BindingDB Entry DOI: 10.7270/Q2M32WFK
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus (A/Puerto Rico/8/34/Mount Sinai(...)		BDBM4706
PNG
((2R,3R,4S)-3-acetamido-4-hydroxy-2-[(1R,2R)-1,2,3-...)
Show SMILES CC(=O)N[C@@H]1[C@@H](O)C=C(O[C@H]1[C@H](O)[C@H](O)CO)C(O)=O |r,c:7|
Show InChI InChI=1S/C11H17NO8/c1-4(14)12-8-5(15)2-7(11(18)19)20-10(8)9(17)6(16)3-13/h2,5-6,8-10,13,15-17H,3H2,1H3,(H,12,14)(H,18,19)/t5-,6+,8+,9+,10+/m0/s1
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n/an/a 8.60E+3n/an/an/an/an/an/a



Glaxo Wellcome Research and Development Limited

Curated by ChEMBL


Assay Description
Compound was tested for inhibitory concentration against Influenza sialidase type A

J Med Chem 41: 798-807 (1998)


Article DOI: 10.1021/jm9703754
BindingDB Entry DOI: 10.7270/Q2M32WFK
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus (A/Puerto Rico/8/34/Mount Sinai(...)		BDBM4950
PNG
((2R,3R,4S)-4-amino-3-acetamido-2-[(2-phenylethyl)c...)
Show SMILES [H][C@]1(OC(=C[C@H](N)[C@H]1NC(C)=O)C(O)=O)C(=O)NCCc1ccccc1 |r,c:3|
Show InChI InChI=1S/C17H21N3O5/c1-10(21)20-14-12(18)9-13(17(23)24)25-15(14)16(22)19-8-7-11-5-3-2-4-6-11/h2-6,9,12,14-15H,7-8,18H2,1H3,(H,19,22)(H,20,21)(H,23,24)/t12-,14+,15+/m0/s1
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n/an/a 1.20E+4n/an/an/an/an/an/a



Glaxo Wellcome Research and Development Limited

Curated by ChEMBL


Assay Description
Compound was tested for inhibitory concentration against Influenza sialidase type A

J Med Chem 41: 798-807 (1998)


Article DOI: 10.1021/jm9703754
BindingDB Entry DOI: 10.7270/Q2M32WFK
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza B virus (B/Lee/40))		BDBM4706
PNG
((2R,3R,4S)-3-acetamido-4-hydroxy-2-[(1R,2R)-1,2,3-...)
Show SMILES CC(=O)N[C@@H]1[C@@H](O)C=C(O[C@H]1[C@H](O)[C@H](O)CO)C(O)=O |r,c:7|
Show InChI InChI=1S/C11H17NO8/c1-4(14)12-8-5(15)2-7(11(18)19)20-10(8)9(17)6(16)3-13/h2,5-6,8-10,13,15-17H,3H2,1H3,(H,12,14)(H,18,19)/t5-,6+,8+,9+,10+/m0/s1
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n/an/a 1.50E+4n/an/an/an/an/an/a



Glaxo Wellcome Research and Development Limited

Curated by ChEMBL


Assay Description
Compound was tested for inhibitory concentration against Influenza sialidase type B

J Med Chem 41: 798-807 (1998)


Article DOI: 10.1021/jm9703754
BindingDB Entry DOI: 10.7270/Q2M32WFK
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Neuraminidase


(Influenza B virus (B/Lee/40))		BDBM4951
PNG
((2R,3R,4S)-4-amino-3-acetamido-2-[methyl(2-phenyle...)
Show SMILES [H][C@]1(OC(=C[C@H](N)[C@H]1NC(C)=O)C(O)=O)C(=O)N(C)CCc1ccccc1 |r,c:3|
Show InChI InChI=1S/C18H23N3O5/c1-11(22)20-15-13(19)10-14(18(24)25)26-16(15)17(23)21(2)9-8-12-6-4-3-5-7-12/h3-7,10,13,15-16H,8-9,19H2,1-2H3,(H,20,22)(H,24,25)/t13-,15+,16+/m0/s1
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n/an/a 5.10E+4n/an/an/an/an/an/a



Glaxo Wellcome Research and Development Limited

Curated by ChEMBL


Assay Description
Compound was tested for inhibitory concentration against Influenza sialidase type B

J Med Chem 41: 798-807 (1998)


Article DOI: 10.1021/jm9703754
BindingDB Entry DOI: 10.7270/Q2M32WFK
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza B virus (B/Lee/40))		BDBM4950
PNG
((2R,3R,4S)-4-amino-3-acetamido-2-[(2-phenylethyl)c...)
Show SMILES [H][C@]1(OC(=C[C@H](N)[C@H]1NC(C)=O)C(O)=O)C(=O)NCCc1ccccc1 |r,c:3|
Show InChI InChI=1S/C17H21N3O5/c1-10(21)20-14-12(18)9-13(17(23)24)25-15(14)16(22)19-8-7-11-5-3-2-4-6-11/h2-6,9,12,14-15H,7-8,18H2,1H3,(H,19,22)(H,20,21)(H,23,24)/t12-,14+,15+/m0/s1
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n/an/a 6.70E+4n/an/an/an/an/an/a



Glaxo Wellcome Research and Development Limited

Curated by ChEMBL


Assay Description
Compound was tested for inhibitory concentration against Influenza sialidase type B

J Med Chem 41: 798-807 (1998)


Article DOI: 10.1021/jm9703754
BindingDB Entry DOI: 10.7270/Q2M32WFK
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza B virus (B/Lee/40))		BDBM4958
PNG
((2R,3R,4S)-4-amino-3-acetamido-2-[(2-methylpropyl)...)
Show SMILES [H][C@]1(OC(=C[C@H](N)[C@H]1NC(C)=O)C(O)=O)C(=O)N(CCc1ccccc1)CC(C)C |r,c:3|
Show InChI InChI=1S/C21H29N3O5/c1-13(2)12-24(10-9-15-7-5-4-6-8-15)20(26)19-18(23-14(3)25)16(22)11-17(29-19)21(27)28/h4-8,11,13,16,18-19H,9-10,12,22H2,1-3H3,(H,23,25)(H,27,28)/t16-,18+,19+/m0/s1
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n/an/a 1.10E+5n/an/an/an/an/an/a



Glaxo Wellcome Research and Development Limited

Curated by ChEMBL


Assay Description
Compound was tested for inhibitory concentration against Influenza sialidase type B

J Med Chem 41: 798-807 (1998)


Article DOI: 10.1021/jm9703754
BindingDB Entry DOI: 10.7270/Q2M32WFK
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus (A/Puerto Rico/8/34/Mount Sinai(...)		BDBM50063302
PNG
(5-N-ACETYL-BETA-D-NEURAMINIC ACID | 5-acetamido-3,...)
Show SMILES CC(=O)N[C@@H]1[C@@H](O)C[C@](O)(O[C@H]1[C@H](O)[C@H](O)CO)C(O)=O |r|
Show InChI InChI=1S/C11H19NO9/c1-4(14)12-7-5(15)2-11(20,10(18)19)21-9(7)8(17)6(16)3-13/h5-9,13,15-17,20H,2-3H2,1H3,(H,12,14)(H,18,19)/t5-,6+,7+,8+,9+,11-/m0/s1
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n/an/a 1.00E+6n/an/an/an/an/an/a



Glaxo Wellcome Research and Development Limited

Curated by ChEMBL


Assay Description
Compound was tested for inhibitory concentration against Influenza sialidase type A

J Med Chem 41: 798-807 (1998)


Article DOI: 10.1021/jm9703754
BindingDB Entry DOI: 10.7270/Q2M32WFK
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza B virus (B/Lee/40))		BDBM50063302
PNG
(5-N-ACETYL-BETA-D-NEURAMINIC ACID | 5-acetamido-3,...)
Show SMILES CC(=O)N[C@@H]1[C@@H](O)C[C@](O)(O[C@H]1[C@H](O)[C@H](O)CO)C(O)=O |r|
Show InChI InChI=1S/C11H19NO9/c1-4(14)12-7-5(15)2-11(20,10(18)19)21-9(7)8(17)6(16)3-13/h5-9,13,15-17,20H,2-3H2,1H3,(H,12,14)(H,18,19)/t5-,6+,7+,8+,9+,11-/m0/s1
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Article
PubMed
n/an/a 1.00E+6n/an/an/an/an/an/a



Glaxo Wellcome Research and Development Limited

Curated by ChEMBL


Assay Description
Compound was tested for inhibitory concentration against Influenza sialidase type B

J Med Chem 41: 798-807 (1998)


Article DOI: 10.1021/jm9703754
BindingDB Entry DOI: 10.7270/Q2M32WFK
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%