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PubMed code 10395473

Compile data set for download or QSAR
Found 19 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 B


(Influenza B virus (B/Lee/40))
BDBM4707
PNG
(3-(2,2-diaminoimino)-4-methylcarboxamidobenzoate |...)
Show SMILES CC(=O)Nc1ccc(cc1N=C(N)N)C(O)=O
Show InChI InChI=1S/C10H12N4O3/c1-5(15)13-7-3-2-6(9(16)17)4-8(7)14-10(11)12/h2-4H,1H3,(H,13,15)(H,16,17)(H4,11,12,14)
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PubMed
2.5n/an/an/an/an/an/an/an/a



University of Alabama at Birmingham

Curated by ChEMBL


Assay Description
In vitro inhibitory activity of the compound against B/Lee/40 Influenza B Neuraminidase.


J Med Chem 42: 2332-43 (1999)


Article DOI: 10.1021/jm980707k
BindingDB Entry DOI: 10.7270/Q25B01NJ
More data for this
Ligand-Target Pair
Neuraminidase A


(Influenza A virus (A/Puerto Rico/8/34/Mount Sinai(...)
BDBM50078329
PNG
(1-[4-CARBOXY-2-(3-PENTYLAMINO)PHENYL]-5,5'-DI(HYDR...)
Show SMILES CCC(CC)Nc1cc(ccc1N1C(=O)CCC1(CO)CO)C(O)=O
Show InChI InChI=1S/C18H26N2O5/c1-3-13(4-2)19-14-9-12(17(24)25)5-6-15(14)20-16(23)7-8-18(20,10-21)11-22/h5-6,9,13,19,21-22H,3-4,7-8,10-11H2,1-2H3,(H,24,25)
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n/an/a 48n/an/an/an/an/an/a



University of Alabama at Birmingham

Curated by ChEMBL


Assay Description
In vitro inhibitory activity of the compound against H1N9 Influenza A Neuraminidase.


J Med Chem 42: 2332-43 (1999)


Article DOI: 10.1021/jm980707k
BindingDB Entry DOI: 10.7270/Q25B01NJ
More data for this
Ligand-Target Pair
Neuraminidase A


(Influenza A virus (A/Puerto Rico/8/34/Mount Sinai(...)
BDBM50078330
PNG
(1-(4-CARBOXY-2-GUANIDINOPENTYL)-5,5'-DI(HYDROXYMET...)
Show SMILES NC(N)=Nc1cc(ccc1N1C(=O)CCC1(CO)CO)C(O)=O
Show InChI InChI=1S/C14H18N4O5/c15-13(16)17-9-5-8(12(22)23)1-2-10(9)18-11(21)3-4-14(18,6-19)7-20/h1-2,5,19-20H,3-4,6-7H2,(H,22,23)(H4,15,16,17)
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n/an/a 5.00E+3n/an/an/an/an/an/a



University of Alabama at Birmingham

Curated by ChEMBL


Assay Description
In vitro inhibitory activity of the compound against H1N9 Influenza A Neuraminidase.


J Med Chem 42: 2332-43 (1999)


Article DOI: 10.1021/jm980707k
BindingDB Entry DOI: 10.7270/Q25B01NJ
More data for this
Ligand-Target Pair
Neuraminidase B


(Influenza B virus (B/Lee/40))
BDBM50078330
PNG
(1-(4-CARBOXY-2-GUANIDINOPENTYL)-5,5'-DI(HYDROXYMET...)
Show SMILES NC(N)=Nc1cc(ccc1N1C(=O)CCC1(CO)CO)C(O)=O
Show InChI InChI=1S/C14H18N4O5/c15-13(16)17-9-5-8(12(22)23)1-2-10(9)18-11(21)3-4-14(18,6-19)7-20/h1-2,5,19-20H,3-4,6-7H2,(H,22,23)(H4,15,16,17)
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n/an/a 8.00E+3n/an/an/an/an/an/a



University of Alabama at Birmingham

Curated by ChEMBL


Assay Description
In vitro inhibitory activity of the compound against B/Lee/40 Influenza B Neuraminidase.


J Med Chem 42: 2332-43 (1999)


Article DOI: 10.1021/jm980707k
BindingDB Entry DOI: 10.7270/Q25B01NJ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Neuraminidase A


(Influenza A virus (A/Puerto Rico/8/34/Mount Sinai(...)
BDBM50078328
PNG
((4R,5S,6S)-5-Acetylamino-4-hydroxy-6-((1R,2R)-1,2,...)
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
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+/m1/s1
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n/an/a 1.00E+4n/an/an/an/an/an/a



University of Alabama at Birmingham

Curated by ChEMBL


Assay Description
In vitro inhibitory activity of the compound against H1N9 Influenza A Neuraminidase.


J Med Chem 42: 2332-43 (1999)


Article DOI: 10.1021/jm980707k
BindingDB Entry DOI: 10.7270/Q25B01NJ
More data for this
Ligand-Target Pair
Neuraminidase B


(Influenza B virus (B/Lee/40))
BDBM50078328
PNG
((4R,5S,6S)-5-Acetylamino-4-hydroxy-6-((1R,2R)-1,2,...)
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
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+/m1/s1
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n/an/a 1.00E+4n/an/an/an/an/an/a



University of Alabama at Birmingham

Curated by ChEMBL


Assay Description
In vitro inhibitory activity of the compound against B/Lee/40 Influenza B Neuraminidase.


J Med Chem 42: 2332-43 (1999)


Article DOI: 10.1021/jm980707k
BindingDB Entry DOI: 10.7270/Q25B01NJ
More data for this
Ligand-Target Pair
Neuraminidase A


(Influenza A virus (A/Puerto Rico/8/34/Mount Sinai(...)
BDBM50078332
PNG
((2S,4R,5S,6S)-5-Acetylamino-2,4-dihydroxy-6-((1R,2...)
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
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+/m1/s1
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n/an/a 1.00E+4n/an/an/an/an/an/a



University of Alabama at Birmingham

Curated by ChEMBL


Assay Description
In vitro inhibitory activity of the compound against H1N9 Influenza A Neuraminidase.


J Med Chem 42: 2332-43 (1999)


Article DOI: 10.1021/jm980707k
BindingDB Entry DOI: 10.7270/Q25B01NJ
More data for this
Ligand-Target Pair
Neuraminidase B


(Influenza B virus (B/Lee/40))
BDBM5279
PNG
(3-carbamimidamido-4-[2-(hydroxymethyl)-5-oxopyrrol...)
Show SMILES NC(=N)Nc1cc(ccc1N1C(CO)CCC1=O)C(O)=O
Show InChI InChI=1S/C13H16N4O4/c14-13(15)16-9-5-7(12(20)21)1-3-10(9)17-8(6-18)2-4-11(17)19/h1,3,5,8,18H,2,4,6H2,(H,20,21)(H4,14,15,16)
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n/an/a 1.00E+4n/an/an/an/an/an/a



University of Alabama at Birmingham

Curated by ChEMBL


Assay Description
In vitro inhibitory activity of the compound against B/Lee/40 Influenza B Neuraminidase.


J Med Chem 42: 2332-43 (1999)


Article DOI: 10.1021/jm980707k
BindingDB Entry DOI: 10.7270/Q25B01NJ
More data for this
Ligand-Target Pair
Neuraminidase A


(Influenza A virus (A/Puerto Rico/8/34/Mount Sinai(...)
BDBM5279
PNG
(3-carbamimidamido-4-[2-(hydroxymethyl)-5-oxopyrrol...)
Show SMILES NC(=N)Nc1cc(ccc1N1C(CO)CCC1=O)C(O)=O
Show InChI InChI=1S/C13H16N4O4/c14-13(15)16-9-5-7(12(20)21)1-3-10(9)17-8(6-18)2-4-11(17)19/h1,3,5,8,18H,2,4,6H2,(H,20,21)(H4,14,15,16)
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n/an/a 2.00E+4n/an/an/an/an/an/a



University of Alabama at Birmingham

Curated by ChEMBL


Assay Description
In vitro inhibitory activity of the compound against H1N9 Influenza A Neuraminidase.


J Med Chem 42: 2332-43 (1999)


Article DOI: 10.1021/jm980707k
BindingDB Entry DOI: 10.7270/Q25B01NJ
More data for this
Ligand-Target Pair
Neuraminidase B


(Influenza B virus (B/Lee/40))
BDBM50078329
PNG
(1-[4-CARBOXY-2-(3-PENTYLAMINO)PHENYL]-5,5'-DI(HYDR...)
Show SMILES CCC(CC)Nc1cc(ccc1N1C(=O)CCC1(CO)CO)C(O)=O
Show InChI InChI=1S/C18H26N2O5/c1-3-13(4-2)19-14-9-12(17(24)25)5-6-15(14)20-16(23)7-8-18(20,10-21)11-22/h5-6,9,13,19,21-22H,3-4,7-8,10-11H2,1-2H3,(H,24,25)
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n/an/a 1.04E+5n/an/an/an/an/an/a



University of Alabama at Birmingham

Curated by ChEMBL


Assay Description
In vitro inhibitory activity of the compound against B/Lee/40 Influenza B Neuraminidase.


J Med Chem 42: 2332-43 (1999)


Article DOI: 10.1021/jm980707k
BindingDB Entry DOI: 10.7270/Q25B01NJ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Neuraminidase A


(Influenza A virus (A/Puerto Rico/8/34/Mount Sinai(...)
BDBM50078331
PNG
(3-(1-Ethyl-propylamino)-4-(2-oxo-pyrrolidin-1-yl)-...)
Show SMILES CCC(CC)Nc1cc(ccc1N1CCCC1=O)C(O)=O
Show InChI InChI=1S/C16H22N2O3/c1-3-12(4-2)17-13-10-11(16(20)21)7-8-14(13)18-9-5-6-15(18)19/h7-8,10,12,17H,3-6,9H2,1-2H3,(H,20,21)
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n/an/a 2.22E+5n/an/an/an/an/an/a



University of Alabama at Birmingham

Curated by ChEMBL


Assay Description
In vitro inhibitory activity of the compound against H1N9 Influenza A Neuraminidase.


J Med Chem 42: 2332-43 (1999)


Article DOI: 10.1021/jm980707k
BindingDB Entry DOI: 10.7270/Q25B01NJ
More data for this
Ligand-Target Pair
Neuraminidase B


(Influenza B virus (B/Lee/40))
BDBM4723
PNG
(3,5-dicarbamimidamido-4-acetamidobenzoic acid | Be...)
Show SMILES CC(=O)Nc1c(cc(cc1N=C(N)N)C(O)=O)N=C(N)N
Show InChI InChI=1S/C11H15N7O3/c1-4(19)16-8-6(17-10(12)13)2-5(9(20)21)3-7(8)18-11(14)15/h2-3H,1H3,(H,16,19)(H,20,21)(H4,12,13,17)(H4,14,15,18)
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n/an/a 2.50E+5n/an/an/an/an/an/a



University of Alabama at Birmingham

Curated by ChEMBL


Assay Description
In vitro inhibitory activity of the compound against B/Lee/40 Influenza B Neuraminidase.


J Med Chem 42: 2332-43 (1999)


Article DOI: 10.1021/jm980707k
BindingDB Entry DOI: 10.7270/Q25B01NJ
More data for this
Ligand-Target Pair
Neuraminidase A


(Influenza A virus (A/Puerto Rico/8/34/Mount Sinai(...)
BDBM5278
PNG
(3-carbamimidamido-4-(2-oxopyrrolidin-1-yl)benzoic ...)
Show SMILES NC(=N)Nc1cc(ccc1N1CCCC1=O)C(O)=O
Show InChI InChI=1S/C12H14N4O3/c13-12(14)15-8-6-7(11(18)19)3-4-9(8)16-5-1-2-10(16)17/h3-4,6H,1-2,5H2,(H,18,19)(H4,13,14,15)
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n/an/a 2.50E+5n/an/an/an/an/an/a



University of Alabama at Birmingham

Curated by ChEMBL


Assay Description
In vitro inhibitory activity of the compound against H1N9 Influenza A Neuraminidase.


J Med Chem 42: 2332-43 (1999)


Article DOI: 10.1021/jm980707k
BindingDB Entry DOI: 10.7270/Q25B01NJ
More data for this
Ligand-Target Pair
Neuraminidase B


(Influenza B virus (B/Lee/40))
BDBM50078325
PNG
(4-(2-Aminomethyl-5-oxo-pyrrolidin-1-yl)-3-guanidin...)
Show SMILES NCC1CCC(=O)N1c1ccc(cc1N=C(N)N)C(O)=O
Show InChI InChI=1S/C13H17N5O3/c14-6-8-2-4-11(19)18(8)10-3-1-7(12(20)21)5-9(10)17-13(15)16/h1,3,5,8H,2,4,6,14H2,(H,20,21)(H4,15,16,17)
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n/an/a 5.00E+5n/an/an/an/an/an/a



University of Alabama at Birmingham

Curated by ChEMBL


Assay Description
In vitro inhibitory activity of the compound against B/Lee/40 Influenza B Neuraminidase.


J Med Chem 42: 2332-43 (1999)


Article DOI: 10.1021/jm980707k
BindingDB Entry DOI: 10.7270/Q25B01NJ
More data for this
Ligand-Target Pair
Neuraminidase A


(Influenza A virus (A/Puerto Rico/8/34/Mount Sinai(...)
BDBM50078326
PNG
(4-(2,2-Bis-hydroxymethyl-5-oxo-pyrrolidin-1-yl)-be...)
Show SMILES OCC1(CO)CCC(=O)N1c1ccc(cc1)C(O)=O
Show InChI InChI=1S/C13H15NO5/c15-7-13(8-16)6-5-11(17)14(13)10-3-1-9(2-4-10)12(18)19/h1-4,15-16H,5-8H2,(H,18,19)
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n/an/a 7.60E+5n/an/an/an/an/an/a



University of Alabama at Birmingham

Curated by ChEMBL


Assay Description
In vitro inhibitory activity of the compound against H1N9 Influenza A Neuraminidase.


J Med Chem 42: 2332-43 (1999)


Article DOI: 10.1021/jm980707k
BindingDB Entry DOI: 10.7270/Q25B01NJ
More data for this
Ligand-Target Pair
Neuraminidase B


(Influenza B virus (B/Lee/40))
BDBM5278
PNG
(3-carbamimidamido-4-(2-oxopyrrolidin-1-yl)benzoic ...)
Show SMILES NC(=N)Nc1cc(ccc1N1CCCC1=O)C(O)=O
Show InChI InChI=1S/C12H14N4O3/c13-12(14)15-8-6-7(11(18)19)3-4-9(8)16-5-1-2-10(16)17/h3-4,6H,1-2,5H2,(H,18,19)(H4,13,14,15)
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n/an/a 1.00E+6n/an/an/an/an/an/a



University of Alabama at Birmingham

Curated by ChEMBL


Assay Description
In vitro inhibitory activity of the compound against B/Lee/40 Influenza B Neuraminidase.


J Med Chem 42: 2332-43 (1999)


Article DOI: 10.1021/jm980707k
BindingDB Entry DOI: 10.7270/Q25B01NJ
More data for this
Ligand-Target Pair
Neuraminidase A


(Influenza A virus (A/Puerto Rico/8/34/Mount Sinai(...)
BDBM50078325
PNG
(4-(2-Aminomethyl-5-oxo-pyrrolidin-1-yl)-3-guanidin...)
Show SMILES NCC1CCC(=O)N1c1ccc(cc1N=C(N)N)C(O)=O
Show InChI InChI=1S/C13H17N5O3/c14-6-8-2-4-11(19)18(8)10-3-1-7(12(20)21)5-9(10)17-13(15)16/h1,3,5,8H,2,4,6,14H2,(H,20,21)(H4,15,16,17)
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n/an/a 2.60E+6n/an/an/an/an/an/a



University of Alabama at Birmingham

Curated by ChEMBL


Assay Description
In vitro inhibitory activity of the compound against H1N9 Influenza A Neuraminidase.


J Med Chem 42: 2332-43 (1999)


Article DOI: 10.1021/jm980707k
BindingDB Entry DOI: 10.7270/Q25B01NJ
More data for this
Ligand-Target Pair
Neuraminidase B


(Influenza B virus (B/Lee/40))
BDBM50078331
PNG
(3-(1-Ethyl-propylamino)-4-(2-oxo-pyrrolidin-1-yl)-...)
Show SMILES CCC(CC)Nc1cc(ccc1N1CCCC1=O)C(O)=O
Show InChI InChI=1S/C16H22N2O3/c1-3-12(4-2)17-13-10-11(16(20)21)7-8-14(13)18-9-5-6-15(18)19/h7-8,10,12,17H,3-6,9H2,1-2H3,(H,20,21)
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n/an/a>5.00E+6n/an/an/an/an/an/a



University of Alabama at Birmingham

Curated by ChEMBL


Assay Description
In vitro inhibitory activity of the compound against B/Lee/40 Influenza B Neuraminidase.


J Med Chem 42: 2332-43 (1999)


Article DOI: 10.1021/jm980707k
BindingDB Entry DOI: 10.7270/Q25B01NJ
More data for this
Ligand-Target Pair
Neuraminidase B


(Influenza B virus (B/Lee/40))
BDBM50078326
PNG
(4-(2,2-Bis-hydroxymethyl-5-oxo-pyrrolidin-1-yl)-be...)
Show SMILES OCC1(CO)CCC(=O)N1c1ccc(cc1)C(O)=O
Show InChI InChI=1S/C13H15NO5/c15-7-13(8-16)6-5-11(17)14(13)10-3-1-9(2-4-10)12(18)19/h1-4,15-16H,5-8H2,(H,18,19)
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n/an/a>8.00E+6n/an/an/an/an/an/a



University of Alabama at Birmingham

Curated by ChEMBL


Assay Description
In vitro inhibitory activity of the compound against B/Lee/40 Influenza B Neuraminidase.


J Med Chem 42: 2332-43 (1999)


Article DOI: 10.1021/jm980707k
BindingDB Entry DOI: 10.7270/Q25B01NJ
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%