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Compile Data Set for Download or QSAR

Found 9 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) (...)
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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PubMed
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) (...)
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
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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PubMed
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) (...)
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/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) (...)
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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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
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