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Compile Data Set for Download or QSAR

Found 12 hits Enz. Inhib. hit(s) with Target = 'Neuraminidase' AND taxid = 666   
Target
(Institution)
LigandTarget
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


(Vibrio cholerae)
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
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 1.70E+5n/an/an/an/an/an/a



University of Alberta

Curated by ChEMBL


Assay Description
Inhibition of Vibrio cholerae neuraminidase


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Neuraminidase


(Vibrio cholerae)
BDBM50428076
PNG
(CHEMBL2323563)
Show SMILES CC(=O)N[C@@H]1[C@@H](O)C=C(O[C@H]1CNCc1ccccc1)C(O)=O
Show InChI InChI=1S/C16H20N2O5/c1-10(19)18-15-12(20)7-13(16(21)22)23-14(15)9-17-8-11-5-3-2-4-6-11/h2-7,12,14-15,17,20H,8-9H2,1H3,(H,18,19)(H,21,22)/t12-,14-,15+/m0/s1
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n/an/a 4.70E+5n/an/an/an/an/an/a



University of Alberta

Curated by ChEMBL


Assay Description
Inhibition of Vibrio cholerae neuraminidase


Citation and Details
More data for this
Ligand-Target Pair
Neuraminidase


(Vibrio cholerae)
BDBM50428074
PNG
(CHEMBL2325808)
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=[N+]=[N-]
Show InChI InChI=1S/C11H16N4O7/c1-4(17)13-8-5(14-15-12)2-7(11(20)21)22-10(8)9(19)6(18)3-16/h2,5-6,8-10,16,18-19H,3H2,1H3,(H,13,17)(H,20,21)/t5-,6+,8+,9+,10+/m0/s1
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n/an/a 5.40E+5n/an/an/an/an/an/a



University of Alberta

Curated by ChEMBL


Assay Description
Inhibition of Vibrio cholerae neuraminidase


Citation and Details
More data for this
Ligand-Target Pair
Neuraminidase


(Vibrio cholerae)
BDBM50428071
PNG
(CHEMBL2325811)
Show SMILES CC(=O)N[C@H]1[C@H](CNOCc2ccccc2)OC(=C[C@@H]1N=[N+]=[N-])C(O)=O
Show InChI InChI=1S/C16H19N5O5/c1-10(22)19-15-12(20-21-17)7-13(16(23)24)26-14(15)8-18-25-9-11-5-3-2-4-6-11/h2-7,12,14-15,18H,8-9H2,1H3,(H,19,22)(H,23,24)/t12-,14-,15+/m0/s1
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n/an/a 5.50E+5n/an/an/an/an/an/a



University of Alberta

Curated by ChEMBL


Assay Description
Inhibition of Vibrio cholerae neuraminidase


Citation and Details
More data for this
Ligand-Target Pair
Neuraminidase


(Vibrio cholerae)
BDBM50428072
PNG
(CHEMBL2325810)
Show SMILES CC(=O)N[C@H]1[C@H](CNc2ccc(cc2)-c2ccccc2)OC(=C[C@@H]1N=[N+]=[N-])C(O)=O
Show InChI InChI=1S/C21H21N5O4/c1-13(27)24-20-17(25-26-22)11-18(21(28)29)30-19(20)12-23-16-9-7-15(8-10-16)14-5-3-2-4-6-14/h2-11,17,19-20,23H,12H2,1H3,(H,24,27)(H,28,29)/t17-,19-,20+/m0/s1
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n/an/a>1.00E+6n/an/an/an/an/an/a



University of Alberta

Curated by ChEMBL


Assay Description
Inhibition of Vibrio cholerae neuraminidase


Citation and Details
More data for this
Ligand-Target Pair
Neuraminidase


(Vibrio cholerae)
BDBM50428073
PNG
(CHEMBL2325809)
Show SMILES CC(=O)N[C@H]1[C@H](CNc2ccccc2)OC(=C[C@@H]1N=[N+]=[N-])C(O)=O
Show InChI InChI=1S/C15H17N5O4/c1-9(21)18-14-11(19-20-16)7-12(15(22)23)24-13(14)8-17-10-5-3-2-4-6-10/h2-7,11,13-14,17H,8H2,1H3,(H,18,21)(H,22,23)/t11-,13-,14+/m0/s1
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n/an/a>1.00E+6n/an/an/an/an/an/a



University of Alberta

Curated by ChEMBL


Assay Description
Inhibition of Vibrio cholerae neuraminidase


Citation and Details
More data for this
Ligand-Target Pair
Neuraminidase


(Vibrio cholerae)
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
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>1.00E+6n/an/an/an/an/an/a



University of Alberta

Curated by ChEMBL


Assay Description
Inhibition of Vibrio cholerae neuraminidase


Citation and Details
More data for this
Ligand-Target Pair
Neuraminidase


(Vibrio cholerae)
BDBM50428069
PNG
(CHEMBL2325813)
Show SMILES CC(=O)N[C@H]1[C@H](CNNc2ccccc2)OC(=C[C@@H]1N=[N+]=[N-])C(O)=O
Show InChI InChI=1S/C15H18N6O4/c1-9(22)18-14-11(20-21-16)7-12(15(23)24)25-13(14)8-17-19-10-5-3-2-4-6-10/h2-7,11,13-14,17,19H,8H2,1H3,(H,18,22)(H,23,24)/t11-,13-,14+/m0/s1
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n/an/a>1.00E+6n/an/an/an/an/an/a



University of Alberta

Curated by ChEMBL


Assay Description
Inhibition of Vibrio cholerae neuraminidase


Citation and Details
More data for this
Ligand-Target Pair
Neuraminidase


(Vibrio cholerae)
BDBM50428078
PNG
(CHEMBL2323561)
Show SMILES CC(=O)N[C@@H]1[C@@H](N)C=C(O[C@H]1CNc1ccccc1)C(O)=O
Show InChI InChI=1S/C15H19N3O4/c1-9(19)18-14-11(16)7-12(15(20)21)22-13(14)8-17-10-5-3-2-4-6-10/h2-7,11,13-14,17H,8,16H2,1H3,(H,18,19)(H,20,21)/t11-,13-,14+/m0/s1
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n/an/a>1.00E+6n/an/an/an/an/an/a



University of Alberta

Curated by ChEMBL


Assay Description
Inhibition of Vibrio cholerae neuraminidase


Citation and Details
More data for this
Ligand-Target Pair
Neuraminidase


(Vibrio cholerae)
BDBM50428077
PNG
(CHEMBL2323562)
Show SMILES CC(=O)N[C@@H]1[C@@H](O)C=C(O[C@H]1CNc1ccccc1)C(O)=O
Show InChI InChI=1S/C15H18N2O5/c1-9(18)17-14-11(19)7-12(15(20)21)22-13(14)8-16-10-5-3-2-4-6-10/h2-7,11,13-14,16,19H,8H2,1H3,(H,17,18)(H,20,21)/t11-,13-,14+/m0/s1
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n/an/a>1.00E+6n/an/an/an/an/an/a



University of Alberta

Curated by ChEMBL


Assay Description
Inhibition of Vibrio cholerae neuraminidase


Citation and Details
More data for this
Ligand-Target Pair
Neuraminidase


(Vibrio cholerae)
BDBM50428075
PNG
(CHEMBL2323564)
Show SMILES CC(=O)N[C@@H]1[C@@H](O)C=C(O[C@H]1CNNCc1ccc(cc1)-c1ccccc1)C(O)=O
Show InChI InChI=1S/C22H25N3O5/c1-14(26)25-21-18(27)11-19(22(28)29)30-20(21)13-24-23-12-15-7-9-17(10-8-15)16-5-3-2-4-6-16/h2-11,18,20-21,23-24,27H,12-13H2,1H3,(H,25,26)(H,28,29)/t18-,20-,21+/m0/s1
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n/an/a>1.00E+6n/an/an/an/an/an/a



University of Alberta

Curated by ChEMBL


Assay Description
Inhibition of Vibrio cholerae neuraminidase


Citation and Details
More data for this
Ligand-Target Pair
Neuraminidase


(Vibrio cholerae)
BDBM50428070
PNG
(CHEMBL2325812)
Show SMILES CC(=O)N[C@H]1[C@H](CN(Cc2ccccc2)OCc2ccccc2)OC(=C[C@@H]1N=[N+]=[N-])C(O)=O
Show InChI InChI=1S/C23H25N5O5/c1-16(29)25-22-19(26-27-24)12-20(23(30)31)33-21(22)14-28(13-17-8-4-2-5-9-17)32-15-18-10-6-3-7-11-18/h2-12,19,21-22H,13-15H2,1H3,(H,25,29)(H,30,31)/t19-,21-,22+/m0/s1
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n/an/a>1.00E+6n/an/an/an/an/an/a



University of Alberta

Curated by ChEMBL


Assay Description
Inhibition of Vibrio cholerae neuraminidase


Citation and Details
More data for this
Ligand-Target Pair