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PubMed code 21382718

Compile data set for download or QSAR
Found 12 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
Hemagglutinin-neuraminidase


(Human parainfluenza virus 1)		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 3.00E+5n/an/an/an/an/an/a



University of Shizuoka

Curated by ChEMBL


Assay Description
Inhibition of Human parainfluenza virus 1 sialidase using N-acetyl-alpha-neuramic acid by fluorometric assay

Bioorg Med Chem 19: 2418-27 (2011)


Article DOI: 10.1016/j.bmc.2011.02.010
BindingDB Entry DOI: 10.7270/Q2BZ66BM
More data for this
Ligand-Target Pair
Hemagglutinin-neuraminidase


(Human parainfluenza virus 1)		BDBM50341454
PNG
(5-Acetamido-2,6-anhydro-3,5-dideoxy-4-O-[3-(phenyl...)
Show SMILES CC(=O)N[C@@H]1[C@@H](OCCC(NS(C)(=O)=O)=Nc2ccccc2)C=C(O[C@H]1[C@H](O)[C@H](O)CO)C(O)=O |r,w:15.15,c:23|
Show InChI InChI=1S/C21H29N3O10S/c1-12(26)22-18-15(10-16(21(29)30)34-20(18)19(28)14(27)11-25)33-9-8-17(24-35(2,31)32)23-13-6-4-3-5-7-13/h3-7,10,14-15,18-20,25,27-28H,8-9,11H2,1-2H3,(H,22,26)(H,23,24)(H,29,30)/t14-,15+,18-,19-,20-/m1/s1
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n/an/a 8.00E+5n/an/an/an/an/an/a



University of Shizuoka

Curated by ChEMBL


Assay Description
Inhibition of Human parainfluenza virus 1 sialidase using N-acetyl-alpha-neuramic acid by fluorometric assay

Bioorg Med Chem 19: 2418-27 (2011)


Article DOI: 10.1016/j.bmc.2011.02.010
BindingDB Entry DOI: 10.7270/Q2BZ66BM
More data for this
Ligand-Target Pair
Hemagglutinin-neuraminidase


(Human parainfluenza virus 1)		BDBM50341455
PNG
(5-Acetamido-2,6-anhydro-3,5-dideoxy-4-O-[3-(diethy...)
Show SMILES CCN(CC)C(NS(C)(=O)=O)C=CO[C@H]1C=C(O[C@@H]([C@H](O)[C@H](O)CO)[C@@H]1NC(C)=O)C(O)=O |r,w:12.12,c:15|
Show InChI InChI=1S/C19H33N3O10S/c1-5-22(6-2)15(21-33(4,29)30)7-8-31-13-9-14(19(27)28)32-18(16(13)20-11(3)24)17(26)12(25)10-23/h7-9,12-13,15-18,21,23,25-26H,5-6,10H2,1-4H3,(H,20,24)(H,27,28)/t12-,13+,15?,16-,17-,18-/m1/s1
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n/an/a 1.50E+6n/an/an/an/an/an/a



University of Shizuoka

Curated by ChEMBL


Assay Description
Inhibition of Human parainfluenza virus 1 sialidase using N-acetyl-alpha-neuramic acid by fluorometric assay

Bioorg Med Chem 19: 2418-27 (2011)


Article DOI: 10.1016/j.bmc.2011.02.010
BindingDB Entry DOI: 10.7270/Q2BZ66BM
More data for this
Ligand-Target Pair
Hemagglutinin-neuraminidase


(Human parainfluenza virus 1)		BDBM50341458
PNG
(5-Acetamido-2,6-anhydro-3,5-dideoxy-4-[2-cyclohexe...)
Show SMILES CC(=O)N[C@@H]1[C@H](C=C(O[C@H]1[C@H](O)[C@H](O)CO)C(O)=O)N=C(CC1=CCCCC1)NS(C)(=O)=O |r,w:20.29,c:6,t:23|
Show InChI InChI=1S/C20H31N3O9S/c1-11(25)21-17-13(9-15(20(28)29)32-19(17)18(27)14(26)10-24)22-16(23-33(2,30)31)8-12-6-4-3-5-7-12/h6,9,13-14,17-19,24,26-27H,3-5,7-8,10H2,1-2H3,(H,21,25)(H,22,23)(H,28,29)/t13-,14+,17+,18+,19+/m0/s1
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n/an/a 1.50E+6n/an/an/an/an/an/a



University of Shizuoka

Curated by ChEMBL


Assay Description
Inhibition of Human parainfluenza virus 1 sialidase using N-acetyl-alpha-neuramic acid by fluorometric assay

Bioorg Med Chem 19: 2418-27 (2011)


Article DOI: 10.1016/j.bmc.2011.02.010
BindingDB Entry DOI: 10.7270/Q2BZ66BM
More data for this
Ligand-Target Pair
Hemagglutinin-neuraminidase


(Human parainfluenza virus 1)		BDBM50341459
PNG
((2R,3R,4S)-3-acetamido-4-(N'-(methylsulfonyl)-2-(4...)
Show SMILES CCCc1ccc(CC(NS(C)(=O)=O)=N[C@H]2C=C(O[C@@H]([C@H](O)[C@H](O)CO)[C@@H]2NC(C)=O)C(O)=O)cc1 |r,w:8.8,c:16|
Show InChI InChI=1S/C23H33N3O9S/c1-4-5-14-6-8-15(9-7-14)10-19(26-36(3,33)34)25-16-11-18(23(31)32)35-22(20(16)24-13(2)28)21(30)17(29)12-27/h6-9,11,16-17,20-22,27,29-30H,4-5,10,12H2,1-3H3,(H,24,28)(H,25,26)(H,31,32)/t16-,17+,20+,21+,22+/m0/s1
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n/an/a 1.60E+6n/an/an/an/an/an/a



University of Shizuoka

Curated by ChEMBL


Assay Description
Inhibition of Human parainfluenza virus 1 sialidase using N-acetyl-alpha-neuramic acid by fluorometric assay

Bioorg Med Chem 19: 2418-27 (2011)


Article DOI: 10.1016/j.bmc.2011.02.010
BindingDB Entry DOI: 10.7270/Q2BZ66BM
More data for this
Ligand-Target Pair
Hemagglutinin-neuraminidase


(Human parainfluenza virus 1)		BDBM50341449
PNG
(5-Acetamido-2,6-anhydro-3,5-dideoxy-4-[2-(4-fluoro...)
Show SMILES CC(=O)N[C@@H]1[C@H](C=C(O[C@H]1[C@H](O)[C@H](O)CO)C(O)=O)N=C(Cc1ccc(F)cc1)NS(C)(=O)=O |r,w:20.21,c:6|
Show InChI InChI=1S/C20H26FN3O9S/c1-10(26)22-17-13(8-15(20(29)30)33-19(17)18(28)14(27)9-25)23-16(24-34(2,31)32)7-11-3-5-12(21)6-4-11/h3-6,8,13-14,17-19,25,27-28H,7,9H2,1-2H3,(H,22,26)(H,23,24)(H,29,30)/t13-,14+,17+,18+,19+/m0/s1
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n/an/a 1.60E+6n/an/an/an/an/an/a



University of Shizuoka

Curated by ChEMBL


Assay Description
Inhibition of Human parainfluenza virus 1 sialidase using N-acetyl-alpha-neuramic acid by fluorometric assay

Bioorg Med Chem 19: 2418-27 (2011)


Article DOI: 10.1016/j.bmc.2011.02.010
BindingDB Entry DOI: 10.7270/Q2BZ66BM
More data for this
Ligand-Target Pair
Hemagglutinin-neuraminidase


(Human parainfluenza virus 1)		BDBM50341457
PNG
(5-Acetamido-2,6-anhydro-3,5-dideoxy-4-[2-(thiophen...)
Show SMILES CC(=O)N[C@H]1[C@@H](OC(=C[C@@H]1N=C(Cc1cccs1)NS(C)(=O)=O)C(O)=O)[C@H](O)[C@H](O)CO |r,w:11.19,c:7|
Show InChI InChI=1S/C18H25N3O9S2/c1-9(23)19-15-11(7-13(18(26)27)30-17(15)16(25)12(24)8-22)20-14(21-32(2,28)29)6-10-4-3-5-31-10/h3-5,7,11-12,15-17,22,24-25H,6,8H2,1-2H3,(H,19,23)(H,20,21)(H,26,27)/t11-,12+,15+,16+,17+/m0/s1
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n/an/a 2.00E+6n/an/an/an/an/an/a



University of Shizuoka

Curated by ChEMBL


Assay Description
Inhibition of Human parainfluenza virus 1 sialidase using N-acetyl-alpha-neuramic acid by fluorometric assay

Bioorg Med Chem 19: 2418-27 (2011)


Article DOI: 10.1016/j.bmc.2011.02.010
BindingDB Entry DOI: 10.7270/Q2BZ66BM
More data for this
Ligand-Target Pair
Hemagglutinin-neuraminidase


(Human parainfluenza virus 1)		BDBM50341450
PNG
(5-Acetamido-2,6-anhydro-3,5-dideoxy-4-[2-phenyl-N'...)
Show SMILES CC(=O)N[C@H]1[C@@H](OC(=C[C@@H]1N=C(Cc1ccccc1)NS(C)(=O)=O)C(O)=O)[C@H](O)[C@H](O)CO |r,w:11.20,c:7|
Show InChI InChI=1S/C20H27N3O9S/c1-11(25)21-17-13(9-15(20(28)29)32-19(17)18(27)14(26)10-24)22-16(23-33(2,30)31)8-12-6-4-3-5-7-12/h3-7,9,13-14,17-19,24,26-27H,8,10H2,1-2H3,(H,21,25)(H,22,23)(H,28,29)/t13-,14+,17+,18+,19+/m0/s1
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n/an/a 2.10E+6n/an/an/an/an/an/a



University of Shizuoka

Curated by ChEMBL


Assay Description
Inhibition of Human parainfluenza virus 1 sialidase using N-acetyl-alpha-neuramic acid by fluorometric assay

Bioorg Med Chem 19: 2418-27 (2011)


Article DOI: 10.1016/j.bmc.2011.02.010
BindingDB Entry DOI: 10.7270/Q2BZ66BM
More data for this
Ligand-Target Pair
Hemagglutinin-neuraminidase


(Human parainfluenza virus 1)		BDBM50341452
PNG
(5-Acetamido-2,6-anhydro-3,5-dideoxy-4-O-[3-(diisop...)
Show SMILES CC(C)N(C(C)C)C(NS(=O)(=O)c1ccc(C)cc1)C=CO[C@H]1C=C(O[C@@H]([C@H](O)[C@H](O)CO)[C@@H]1NC(C)=O)C(O)=O |r,w:20.21,c:24|
Show InChI InChI=1S/C27H41N3O10S/c1-15(2)30(16(3)4)23(29-41(37,38)19-9-7-17(5)8-10-19)11-12-39-21-13-22(27(35)36)40-26(24(21)28-18(6)32)25(34)20(33)14-31/h7-13,15-16,20-21,23-26,29,31,33-34H,14H2,1-6H3,(H,28,32)(H,35,36)/t20-,21+,23?,24-,25-,26-/m1/s1
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n/an/a 4.80E+6n/an/an/an/an/an/a



University of Shizuoka

Curated by ChEMBL


Assay Description
Inhibition of Human parainfluenza virus 1 sialidase using N-acetyl-alpha-neuramic acid by fluorometric assay

Bioorg Med Chem 19: 2418-27 (2011)


Article DOI: 10.1016/j.bmc.2011.02.010
BindingDB Entry DOI: 10.7270/Q2BZ66BM
More data for this
Ligand-Target Pair
Hemagglutinin-neuraminidase


(Human parainfluenza virus 1)		BDBM50341451
PNG
(5-Acetamido-2,6-anhydro-3,5-dideoxy-4-O-[3-(isopro...)
Show SMILES CC(C)N=C(CCO[C@H]1C=C(O[C@@H]([C@H](O)[C@H](O)CO)[C@@H]1NC(C)=O)C(O)=O)NS(=O)(=O)c1ccc(C)cc1 |r,w:3.2,c:9|
Show InChI InChI=1S/C24H35N3O10S/c1-13(2)25-20(27-38(34,35)16-7-5-14(3)6-8-16)9-10-36-18-11-19(24(32)33)37-23(21(18)26-15(4)29)22(31)17(30)12-28/h5-8,11,13,17-18,21-23,28,30-31H,9-10,12H2,1-4H3,(H,25,27)(H,26,29)(H,32,33)/t17-,18+,21-,22-,23-/m1/s1
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n/an/a 7.70E+6n/an/an/an/an/an/a



University of Shizuoka

Curated by ChEMBL


Assay Description
Inhibition of Human parainfluenza virus 1 sialidase using N-acetyl-alpha-neuramic acid by fluorometric assay

Bioorg Med Chem 19: 2418-27 (2011)


Article DOI: 10.1016/j.bmc.2011.02.010
BindingDB Entry DOI: 10.7270/Q2BZ66BM
More data for this
Ligand-Target Pair
Hemagglutinin-neuraminidase


(Human parainfluenza virus 1)		BDBM50341453
PNG
(5-Acetamido-2,6-anhydro-3,5-dideoxy-4-O-[3-(diethy...)
Show SMILES CCN(CC)C(NS(=O)(=O)c1ccc(C)cc1)C=CO[C@H]1C=C(O[C@@H]([C@H](O)[C@H](O)CO)[C@@H]1NC(C)=O)C(O)=O |r,w:18.19,c:22|
Show InChI InChI=1S/C25H37N3O10S/c1-5-28(6-2)21(27-39(35,36)17-9-7-15(3)8-10-17)11-12-37-19-13-20(25(33)34)38-24(22(19)26-16(4)30)23(32)18(31)14-29/h7-13,18-19,21-24,27,29,31-32H,5-6,14H2,1-4H3,(H,26,30)(H,33,34)/t18-,19+,21?,22-,23-,24-/m1/s1
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n/an/a 9.10E+6n/an/an/an/an/an/a



University of Shizuoka

Curated by ChEMBL


Assay Description
Inhibition of Human parainfluenza virus 1 sialidase using N-acetyl-alpha-neuramic acid by fluorometric assay

Bioorg Med Chem 19: 2418-27 (2011)


Article DOI: 10.1016/j.bmc.2011.02.010
BindingDB Entry DOI: 10.7270/Q2BZ66BM
More data for this
Ligand-Target Pair
Hemagglutinin-neuraminidase


(Human parainfluenza virus 1)		BDBM50341456
PNG
(5-Acetamido-2,6-anhydro-3,5-dideoxy-4-[N'-(methyls...)
Show SMILES CC(=O)N[C@H]1[C@@H](OC(=C[C@@H]1N=C(C)NS(C)(=O)=O)C(O)=O)[C@H](O)[C@H](O)CO |r,w:11.12,c:7|
Show InChI InChI=1S/C14H23N3O9S/c1-6(17-27(3,24)25)15-8-4-10(14(22)23)26-13(11(8)16-7(2)19)12(21)9(20)5-18/h4,8-9,11-13,18,20-21H,5H2,1-3H3,(H,15,17)(H,16,19)(H,22,23)/t8-,9+,11+,12+,13+/m0/s1
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n/an/a 1.60E+7n/an/an/an/an/an/a



University of Shizuoka

Curated by ChEMBL


Assay Description
Inhibition of Human parainfluenza virus 1 sialidase using N-acetyl-alpha-neuramic acid by fluorometric assay

Bioorg Med Chem 19: 2418-27 (2011)


Article DOI: 10.1016/j.bmc.2011.02.010
BindingDB Entry DOI: 10.7270/Q2BZ66BM
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%