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Compile Data Set for Download or QSAR

Found 22 hits Enz. Inhib. hit(s) with Target = 'Shikimate kinase' AND taxid = 85962   
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
Shikimate kinase


(Helicobacter pylori (strain ATCC 700392 / 26695) (...)
BDBM50182452
PNG
(CHEMBL3818567)
Show SMILES [Na+].O[C@@H]1C=C(C[C@@H](OCc2cccc(c2)[N+]([O-])=O)[C@@H]1O)C([O-])=O
Show InChI InChI=1/C14H15NO7.Na/c16-11-5-9(14(18)19)6-12(13(11)17)22-7-8-2-1-3-10(4-8)15(20)21;/h1-5,11-13,16-17H,6-7H2,(H,18,19);/q;+1/p-1/t11-,12-,13-;/s2
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460n/an/an/an/an/an/an/an/a



Universidade de Santiago de Compostela

Curated by ChEMBL


Assay Description
Inhibition of Helicobacter pylori shikimate kinase using shikimic acid substrate by measuring oxidation of NADH to NAD by pyruvate kinase and lactate...


J Med Chem 59: 5471-87 (2016)

More data for this
Ligand-Target Pair
Shikimate kinase


(Helicobacter pylori (strain ATCC 700392 / 26695) (...)
BDBM50182448
PNG
(CHEMBL3818824)
Show SMILES O[C@@H]1C=C(C[C@@H](OCc2ccc3sccc3c2)[C@@H]1O)C(O)=O
Show InChI InChI=1/C16H16O5S/c17-12-6-11(16(19)20)7-13(15(12)18)21-8-9-1-2-14-10(5-9)3-4-22-14/h1-6,12-13,15,17-18H,7-8H2,(H,19,20)/t12-,13-,15-/s2
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560n/an/an/an/an/an/an/an/a



Universidade de Santiago de Compostela

Curated by ChEMBL


Assay Description
Inhibition of Helicobacter pylori shikimate kinase using shikimic acid substrate by measuring oxidation of NADH to NAD by pyruvate kinase and lactate...


J Med Chem 59: 5471-87 (2016)

More data for this
Ligand-Target Pair
Shikimate kinase


(Helicobacter pylori (strain ATCC 700392 / 26695) (...)
BDBM50182479
PNG
(CHEMBL3818668)
Show SMILES COc1cccc(CO[C@@H]2CC(=C[C@@H](O)[C@H]2O)C(O)=O)c1
Show InChI InChI=1/C15H18O6/c1-20-11-4-2-3-9(5-11)8-21-13-7-10(15(18)19)6-12(16)14(13)17/h2-6,12-14,16-17H,7-8H2,1H3,(H,18,19)/t12-,13-,14-/s2
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1.00E+3n/an/an/an/an/an/an/an/a



Universidade de Santiago de Compostela

Curated by ChEMBL


Assay Description
Inhibition of Helicobacter pylori shikimate kinase using shikimic acid substrate by measuring oxidation of NADH to NAD by pyruvate kinase and lactate...


J Med Chem 59: 5471-87 (2016)

More data for this
Ligand-Target Pair
Shikimate kinase


(Helicobacter pylori (strain ATCC 700392 / 26695) (...)
BDBM50182478
PNG
(CHEMBL3819175)
Show SMILES O[C@@H]1C=C(C[C@@H](OCc2cccc(F)c2)[C@@H]1O)C(O)=O
Show InChI InChI=1/C14H15FO5/c15-10-3-1-2-8(4-10)7-20-12-6-9(14(18)19)5-11(16)13(12)17/h1-5,11-13,16-17H,6-7H2,(H,18,19)/t11-,12-,13-/s2
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1.28E+3n/an/an/an/an/an/an/an/a



Universidade de Santiago de Compostela

Curated by ChEMBL


Assay Description
Inhibition of Helicobacter pylori shikimate kinase using shikimic acid substrate by measuring oxidation of NADH to NAD by pyruvate kinase and lactate...


J Med Chem 59: 5471-87 (2016)

More data for this
Ligand-Target Pair
Shikimate kinase


(Helicobacter pylori (strain ATCC 700392 / 26695) (...)
BDBM50182449
PNG
(CHEMBL3819573)
Show SMILES O[C@@H]1C=C(C[C@@H](OCc2ccc3ccccc3c2)[C@@H]1O)C(O)=O
Show InChI InChI=1/C18H18O5/c19-15-8-14(18(21)22)9-16(17(15)20)23-10-11-5-6-12-3-1-2-4-13(12)7-11/h1-8,15-17,19-20H,9-10H2,(H,21,22)/t15-,16-,17-/s2
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1.80E+3n/an/an/an/an/an/an/an/a



Universidade de Santiago de Compostela

Curated by ChEMBL


Assay Description
Inhibition of Helicobacter pylori shikimate kinase using shikimic acid substrate by measuring oxidation of NADH to NAD by pyruvate kinase and lactate...


J Med Chem 59: 5471-87 (2016)

More data for this
Ligand-Target Pair
Shikimate kinase


(Helicobacter pylori (strain ATCC 700392 / 26695) (...)
BDBM50182476
PNG
(CHEMBL3818740)
Show SMILES Cc1cccc(CO[C@@H]2CC(=C[C@@H](O)[C@H]2O)C(O)=O)c1
Show InChI InChI=1/C15H18O5/c1-9-3-2-4-10(5-9)8-20-13-7-11(15(18)19)6-12(16)14(13)17/h2-6,12-14,16-17H,7-8H2,1H3,(H,18,19)/t12-,13-,14-/s2
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2.10E+3n/an/an/an/an/an/an/an/a



Universidade de Santiago de Compostela

Curated by ChEMBL


Assay Description
Inhibition of Helicobacter pylori shikimate kinase using shikimic acid substrate by measuring oxidation of NADH to NAD by pyruvate kinase and lactate...


J Med Chem 59: 5471-87 (2016)

More data for this
Ligand-Target Pair
Shikimate kinase


(Helicobacter pylori (strain ATCC 700392 / 26695) (...)
BDBM50370961
PNG
(CHEMBL376902)
Show SMILES OC(=O)c1cc(Br)ccc1-c1ccc(\C=C2\C(=O)NN(C2=O)c2ccc(Cl)c(Cl)c2)o1
Show InChI InChI=1S/C21H11BrCl2N2O5/c22-10-1-4-13(14(7-10)21(29)30)18-6-3-12(31-18)9-15-19(27)25-26(20(15)28)11-2-5-16(23)17(24)8-11/h1-9H,(H,25,27)(H,29,30)/b15-9-
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2.19E+3n/an/an/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of Helicobacter pylori SS1 recombinant shikimate kinase expressed in BL21 (DE3) cells by double coupled assay


Citation and Details
More data for this
Ligand-Target Pair
Shikimate kinase


(Helicobacter pylori (strain ATCC 700392 / 26695) (...)
BDBM50182480
PNG
(CHEMBL3818794)
Show SMILES O[C@@H]1C=C(C[C@@H](OCc2ccccc2)[C@@H]1O)C(O)=O
Show InChI InChI=1/C14H16O5/c15-11-6-10(14(17)18)7-12(13(11)16)19-8-9-4-2-1-3-5-9/h1-6,11-13,15-16H,7-8H2,(H,17,18)/t11-,12-,13-/s2
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3.00E+3n/an/an/an/an/an/an/an/a



Universidade de Santiago de Compostela

Curated by ChEMBL


Assay Description
Inhibition of Helicobacter pylori shikimate kinase using shikimic acid substrate by measuring oxidation of NADH to NAD by pyruvate kinase and lactate...


J Med Chem 59: 5471-87 (2016)

More data for this
Ligand-Target Pair
Shikimate kinase


(Helicobacter pylori (strain ATCC 700392 / 26695) (...)
BDBM50370962
PNG
(CHEMBL223867)
Show SMILES COc1cc(C=O)ccc1OCc1ccccc1COc1ccc(C=C2SC(S)=NC2=O)cc1OC
Show InChI InChI=1S/C27H23NO6S2/c1-31-23-11-17(13-25-26(30)28-27(35)36-25)7-9-21(23)33-15-19-5-3-4-6-20(19)16-34-22-10-8-18(14-29)12-24(22)32-2/h3-14H,15-16H2,1-2H3,(H,28,30,35)
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7.18E+3n/an/an/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of Helicobacter pylori SS1 recombinant shikimate kinase expressed in BL21 (DE3) cells in presence of varying MgATP levels by double couple...


Citation and Details
More data for this
Ligand-Target Pair
Shikimate kinase


(Helicobacter pylori (strain ATCC 700392 / 26695) (...)
BDBM50370961
PNG
(CHEMBL376902)
Show SMILES OC(=O)c1cc(Br)ccc1-c1ccc(\C=C2\C(=O)NN(C2=O)c2ccc(Cl)c(Cl)c2)o1
Show InChI InChI=1S/C21H11BrCl2N2O5/c22-10-1-4-13(14(7-10)21(29)30)18-6-3-12(31-18)9-15-19(27)25-26(20(15)28)11-2-5-16(23)17(24)8-11/h1-9H,(H,25,27)(H,29,30)/b15-9-
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7.92E+3n/an/an/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of Helicobacter pylori SS1 recombinant shikimate kinase expressed in BL21 (DE3) cells in presence of varying MgATP levels by double couple...


Citation and Details
More data for this
Ligand-Target Pair
Shikimate kinase


(Helicobacter pylori (strain ATCC 700392 / 26695) (...)
BDBM50370962
PNG
(CHEMBL223867)
Show SMILES COc1cc(C=O)ccc1OCc1ccccc1COc1ccc(C=C2SC(S)=NC2=O)cc1OC
Show InChI InChI=1S/C27H23NO6S2/c1-31-23-11-17(13-25-26(30)28-27(35)36-25)7-9-21(23)33-15-19-5-3-4-6-20(19)16-34-22-10-8-18(14-29)12-24(22)32-2/h3-14H,15-16H2,1-2H3,(H,28,30,35)
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9.48E+3n/an/an/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of Helicobacter pylori SS1 recombinant shikimate kinase expressed in BL21 (DE3) cells by double coupled assay


Citation and Details
More data for this
Ligand-Target Pair
Shikimate kinase


(Helicobacter pylori (strain ATCC 700392 / 26695) (...)
BDBM50370962
PNG
(CHEMBL223867)
Show SMILES COc1cc(C=O)ccc1OCc1ccccc1COc1ccc(C=C2SC(S)=NC2=O)cc1OC
Show InChI InChI=1S/C27H23NO6S2/c1-31-23-11-17(13-25-26(30)28-27(35)36-25)7-9-21(23)33-15-19-5-3-4-6-20(19)16-34-22-10-8-18(14-29)12-24(22)32-2/h3-14H,15-16H2,1-2H3,(H,28,30,35)
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1.07E+4n/an/an/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of Helicobacter pylori SS1 recombinant shikimate kinase expressed in BL21 (DE3) cells in presesnce of varying shikimate levels by double c...


Citation and Details
More data for this
Ligand-Target Pair
Shikimate kinase


(Helicobacter pylori (strain ATCC 700392 / 26695) (...)
BDBM50182451
PNG
(CHEMBL3818120)
Show SMILES Cc1ccc(CO[C@@H]2CC(=C[C@@H](O)[C@H]2O)C(O)=O)cc1
Show InChI InChI=1/C15H18O5/c1-9-2-4-10(5-3-9)8-20-13-7-11(15(18)19)6-12(16)14(13)17/h2-6,12-14,16-17H,7-8H2,1H3,(H,18,19)/t12-,13-,14-/s2
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1.09E+4n/an/an/an/an/an/an/an/a



Universidade de Santiago de Compostela

Curated by ChEMBL


Assay Description
Inhibition of Helicobacter pylori shikimate kinase using shikimic acid substrate by measuring oxidation of NADH to NAD by pyruvate kinase and lactate...


J Med Chem 59: 5471-87 (2016)

More data for this
Ligand-Target Pair
Shikimate kinase


(Helicobacter pylori (strain ATCC 700392 / 26695) (...)
BDBM50182450
PNG
(CHEMBL3818962)
Show SMILES [Na+].O[C@@H]1C=C(C[C@@H](OCc2c(F)c(F)c(F)c(F)c2F)[C@@H]1O)C([O-])=O
Show InChI InChI=1/C14H11F5O5.Na/c15-8-5(9(16)11(18)12(19)10(8)17)3-24-7-2-4(14(22)23)1-6(20)13(7)21;/h1,6-7,13,20-21H,2-3H2,(H,22,23);/q;+1/p-1/t6-,7-,13-;/s2
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4.10E+4n/an/an/an/an/an/an/an/a



Universidade de Santiago de Compostela

Curated by ChEMBL


Assay Description
Inhibition of Helicobacter pylori shikimate kinase using shikimic acid substrate by measuring oxidation of NADH to NAD by pyruvate kinase and lactate...


J Med Chem 59: 5471-87 (2016)

More data for this
Ligand-Target Pair
Shikimate kinase


(Helicobacter pylori (strain ATCC 700392 / 26695) (...)
BDBM50182481
PNG
(CHEMBL3818698)
Show SMILES O[C@@H]1C=C(C[C@H]([C@@H]1O)n1cc(COc2ccccc2)nn1)C(O)=O
Show InChI InChI=1/C16H17N3O5/c20-14-7-10(16(22)23)6-13(15(14)21)19-8-11(17-18-19)9-24-12-4-2-1-3-5-12/h1-5,7-8,13-15,20-21H,6,9H2,(H,22,23)/t13-,14-,15+/s2
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6.70E+4n/an/an/an/an/an/an/an/a



Universidade de Santiago de Compostela

Curated by ChEMBL


Assay Description
Inhibition of Helicobacter pylori shikimate kinase using shikimic acid substrate by measuring oxidation of NADH to NAD by pyruvate kinase and lactate...


J Med Chem 59: 5471-87 (2016)

More data for this
Ligand-Target Pair
Shikimate kinase


(Helicobacter pylori (strain ATCC 700392 / 26695) (...)
BDBM50182447
PNG
(CHEMBL3819604)
Show SMILES O[C@@H]1C=C(C[C@H]([C@@H]1O)n1cc(Cc2ccccc2)nn1)C(O)=O
Show InChI InChI=1/C16H17N3O4/c20-14-8-11(16(22)23)7-13(15(14)21)19-9-12(17-18-19)6-10-4-2-1-3-5-10/h1-5,8-9,13-15,20-21H,6-7H2,(H,22,23)/t13-,14-,15+/s2
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9.50E+4n/an/an/an/an/an/an/an/a



Universidade de Santiago de Compostela

Curated by ChEMBL


Assay Description
Inhibition of Helicobacter pylori shikimate kinase using shikimic acid substrate by measuring oxidation of NADH to NAD by pyruvate kinase and lactate...


J Med Chem 59: 5471-87 (2016)

More data for this
Ligand-Target Pair
Shikimate kinase


(Helicobacter pylori (strain ATCC 700392 / 26695) (...)
BDBM50182483
PNG
(CHEMBL3819040)
Show SMILES [Na+].N[C@H]1C=C(C[C@@H](OCc2ccc3sccc3c2)[C@@H]1O)C([O-])=O
Show InChI InChI=1/C16H17NO4S.Na/c17-12-6-11(16(19)20)7-13(15(12)18)21-8-9-1-2-14-10(5-9)3-4-22-14;/h1-6,12-13,15,18H,7-8,17H2,(H,19,20);/q;+1/p-1/t12-,13+,15+;/s2
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5.35E+5n/an/an/an/an/an/an/an/a



Universidade de Santiago de Compostela

Curated by ChEMBL


Assay Description
Inhibition of Helicobacter pylori shikimate kinase using shikimic acid substrate by measuring oxidation of NADH to NAD by pyruvate kinase and lactate...


J Med Chem 59: 5471-87 (2016)

More data for this
Ligand-Target Pair
Shikimate kinase


(Helicobacter pylori (strain ATCC 700392 / 26695) (...)
BDBM50182482
PNG
(CHEMBL3817864)
Show SMILES [Na+].N[C@H]1C=C(C[C@@H](OCc2ccc3ccccc3c2)[C@@H]1O)C([O-])=O
Show InChI InChI=1/C18H19NO4.Na/c19-15-8-14(18(21)22)9-16(17(15)20)23-10-11-5-6-12-3-1-2-4-13(12)7-11;/h1-8,15-17,20H,9-10,19H2,(H,21,22);/q;+1/p-1/t15-,16+,17+;/s2
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>8.00E+5n/an/an/an/an/an/an/an/a



Universidade de Santiago de Compostela

Curated by ChEMBL


Assay Description
Inhibition of Helicobacter pylori shikimate kinase using shikimic acid substrate by measuring oxidation of NADH to NAD by pyruvate kinase and lactate...


J Med Chem 59: 5471-87 (2016)

More data for this
Ligand-Target Pair
Shikimate kinase


(Helicobacter pylori (strain ATCC 700392 / 26695) (...)
BDBM50370962
PNG
(CHEMBL223867)
Show SMILES COc1cc(C=O)ccc1OCc1ccccc1COc1ccc(C=C2SC(S)=NC2=O)cc1OC
Show InChI InChI=1S/C27H23NO6S2/c1-31-23-11-17(13-25-26(30)28-27(35)36-25)7-9-21(23)33-15-19-5-3-4-6-20(19)16-34-22-10-8-18(14-29)12-24(22)32-2/h3-14H,15-16H2,1-2H3,(H,28,30,35)
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n/an/a 5.50E+3n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of Helicobacter pylori SS1 recombinant shikimate kinase expressed in BL21 (DE3) cells by double coupled assay


Citation and Details
More data for this
Ligand-Target Pair
Shikimate kinase


(Helicobacter pylori (strain ATCC 700392 / 26695) (...)
BDBM50370961
PNG
(CHEMBL376902)
Show SMILES OC(=O)c1cc(Br)ccc1-c1ccc(\C=C2\C(=O)NN(C2=O)c2ccc(Cl)c(Cl)c2)o1
Show InChI InChI=1S/C21H11BrCl2N2O5/c22-10-1-4-13(14(7-10)21(29)30)18-6-3-12(31-18)9-15-19(27)25-26(20(15)28)11-2-5-16(23)17(24)8-11/h1-9H,(H,25,27)(H,29,30)/b15-9-
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n/an/a 6.40E+3n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of Helicobacter pylori SS1 recombinant shikimate kinase expressed in BL21 (DE3) cells by double coupled assay


Citation and Details
More data for this
Ligand-Target Pair
Shikimate kinase


(Helicobacter pylori (strain ATCC 700392 / 26695) (...)
BDBM50370962
PNG
(CHEMBL223867)
Show SMILES COc1cc(C=O)ccc1OCc1ccccc1COc1ccc(C=C2SC(S)=NC2=O)cc1OC
Show InChI InChI=1S/C27H23NO6S2/c1-31-23-11-17(13-25-26(30)28-27(35)36-25)7-9-21(23)33-15-19-5-3-4-6-20(19)16-34-22-10-8-18(14-29)12-24(22)32-2/h3-14H,15-16H2,1-2H3,(H,28,30,35)
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PubMed
n/an/an/a 4.39E+3n/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Binding affinity to Helicobacter pylori SS1 recombinant shikimate kinase expressed in BL21 (DE3) cells by SPR assay


Citation and Details
More data for this
Ligand-Target Pair
Shikimate kinase


(Helicobacter pylori (strain ATCC 700392 / 26695) (...)
BDBM50370961
PNG
(CHEMBL376902)
Show SMILES OC(=O)c1cc(Br)ccc1-c1ccc(\C=C2\C(=O)NN(C2=O)c2ccc(Cl)c(Cl)c2)o1
Show InChI InChI=1S/C21H11BrCl2N2O5/c22-10-1-4-13(14(7-10)21(29)30)18-6-3-12(31-18)9-15-19(27)25-26(20(15)28)11-2-5-16(23)17(24)8-11/h1-9H,(H,25,27)(H,29,30)/b15-9-
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
AffyNet 
Article
PubMed
n/an/an/a 3.74E+3n/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Binding affinity to Helicobacter pylori SS1 recombinant shikimate kinase expressed in BL21 (DE3) cells by SPR assay


Citation and Details
More data for this
Ligand-Target Pair