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Compile Data Set for Download or QSAR

Found 19 hits Enz. Inhib. hit(s) with Target = '3-dehydroquinate dehydratase' 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
3-dehydroquinate dehydratase


(Helicobacter pylori)
BDBM50352020
PNG
(CHEMBL1823563)
Show SMILES Cc1ccc2sc(COC3=C(Cc4cc5cc(C)ccc5s4)[C@](O)(C[C@@H](O)[C@@H]3O)C([O-])=O)cc2c1
Show InChI InChI=1S/C27H26O6S2/c1-14-3-5-22-16(7-14)9-18(34-22)11-20-25(24(29)21(28)12-27(20,32)26(30)31)33-13-19-10-17-8-15(2)4-6-23(17)35-19/h3-10,21,24,28-29,32H,11-13H2,1-2H3,(H,30,31)/p-1/t21-,24+,27-/m1/s1
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50n/an/an/an/an/an/an/an/a



Universidad de Santiago de Compostela

Curated by ChEMBL


Assay Description
Competitive inhibition of Helicobacter pylori DHQ2


Citation and Details
More data for this
Ligand-Target Pair
3-dehydroquinate dehydratase


(Helicobacter pylori)
BDBM50352033
PNG
(CHEMBL1823562)
Show SMILES O[C@@H]1C[C@](O)(C([O-])=O)C(Cc2cc3ccccc3s2)=C(OCc2cc3ccccc3s2)[C@H]1O
Show InChI InChI=1S/C25H22O6S2/c26-19-12-25(30,24(28)29)18(11-16-9-14-5-1-3-7-20(14)32-16)23(22(19)27)31-13-17-10-15-6-2-4-8-21(15)33-17/h1-10,19,22,26-27,30H,11-13H2,(H,28,29)/p-1/t19-,22+,25-/m1/s1
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97n/an/an/an/an/an/an/an/a



Universidad de Santiago de Compostela

Curated by ChEMBL


Assay Description
Competitive inhibition of Helicobacter pylori DHQ2


Citation and Details
More data for this
Ligand-Target Pair
3-dehydroquinate dehydratase


(Helicobacter pylori)
BDBM50352027
PNG
(CHEMBL1823571)
Show SMILES O[C@@H]1C[C@](O)(C([O-])=O)C(Cc2ccc3sccc3c2)=C(OCc2cccs2)[C@H]1O
Show InChI InChI=1S/C21H20O6S2/c22-16-10-21(26,20(24)25)15(9-12-3-4-17-13(8-12)5-7-29-17)19(18(16)23)27-11-14-2-1-6-28-14/h1-8,16,18,22-23,26H,9-11H2,(H,24,25)/p-1/t16-,18+,21-/m1/s1
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100n/an/an/an/an/an/an/an/a



Universidad de Santiago de Compostela

Curated by ChEMBL


Assay Description
Competitive inhibition of Helicobacter pylori DHQ2


Citation and Details
More data for this
Ligand-Target Pair
3-dehydroquinate dehydratase


(Helicobacter pylori)
BDBM50303444
PNG
(CHEMBL567564 | Sodium(1R,4S,5R)-1,4,5-Trihydroxy-3...)
Show SMILES Cc1ccc2sc(COC3=C[C@](O)(C[C@@H](O)[C@@H]3O)C([O-])=O)cc2c1
Show InChI InChI=1S/C17H18O6S/c1-9-2-3-14-10(4-9)5-11(24-14)8-23-13-7-17(22,16(20)21)6-12(18)15(13)19/h2-5,7,12,15,18-19,22H,6,8H2,1H3,(H,20,21)/p-1/t12-,15+,17-/m1/s1
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130n/an/an/an/an/an/an/an/a



Universidad de Santiago de Compostela

Curated by ChEMBL


Assay Description
Inhibition of Helicobacter pylori DHQ2 by UV spectroscopy


Citation and Details
More data for this
Ligand-Target Pair
3-dehydroquinate dehydratase


(Helicobacter pylori)
BDBM50303445
PNG
(CHEMBL567563 | Sodium(1R,4S,5R)-1,4,5-Trihydroxy-3...)
Show SMILES O[C@@H]1C[C@@](O)(C=C(OCc2cc3ccccc3s2)[C@H]1O)C([O-])=O
Show InChI InChI=1S/C16H16O6S/c17-11-6-16(21,15(19)20)7-12(14(11)18)22-8-10-5-9-3-1-2-4-13(9)23-10/h1-5,7,11,14,17-18,21H,6,8H2,(H,19,20)/p-1/t11-,14+,16-/m1/s1
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132n/an/an/an/an/an/an/an/a



Universidad de Santiago de Compostela

Curated by ChEMBL


Assay Description
Inhibition of Helicobacter pylori DHQ2 by UV spectroscopy


Citation and Details
More data for this
Ligand-Target Pair
3-dehydroquinate dehydratase


(Helicobacter pylori)
BDBM50352021
PNG
(CHEMBL1823565)
Show SMILES O[C@@H]1C[C@](O)(C([O-])=O)C(Cc2ccc3sccc3c2)=C(OCc2ccc3sccc3c2)[C@H]1O
Show InChI InChI=1S/C25H22O6S2/c26-19-12-25(30,24(28)29)18(11-14-1-3-20-16(9-14)5-7-32-20)23(22(19)27)31-13-15-2-4-21-17(10-15)6-8-33-21/h1-10,19,22,26-27,30H,11-13H2,(H,28,29)/p-1/t19-,22+,25-/m1/s1
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140n/an/an/an/an/an/an/an/a



Universidad de Santiago de Compostela

Curated by ChEMBL


Assay Description
Competitive inhibition of Helicobacter pylori DHQ2


Citation and Details
More data for this
Ligand-Target Pair
3-dehydroquinate dehydratase


(Helicobacter pylori)
BDBM50303446
PNG
(CHEMBL576247 | Sodium(1R,4S,5R)-1,4,5-Trihydroxy-3...)
Show SMILES O[C@@H]1C[C@@](O)(C=C(OCc2ccc3sccc3c2)[C@H]1O)C([O-])=O
Show InChI InChI=1S/C16H16O6S/c17-11-6-16(21,15(19)20)7-12(14(11)18)22-8-9-1-2-13-10(5-9)3-4-23-13/h1-5,7,11,14,17-18,21H,6,8H2,(H,19,20)/p-1/t11-,14+,16-/m1/s1
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166n/an/an/an/an/an/an/an/a



Universidad de Santiago de Compostela

Curated by ChEMBL


Assay Description
Inhibition of Helicobacter pylori DHQ2 by UV spectroscopy


Citation and Details
More data for this
Ligand-Target Pair
3-dehydroquinate dehydratase


(Helicobacter pylori)
BDBM50352031
PNG
(CHEMBL1823560)
Show SMILES O[C@@H]1C[C@@](O)(C=C(OCc2cc3ccc(Cl)cc3s2)[C@H]1O)C([O-])=O
Show InChI InChI=1S/C16H15ClO6S/c17-9-2-1-8-3-10(24-13(8)4-9)7-23-12-6-16(22,15(20)21)5-11(18)14(12)19/h1-4,6,11,14,18-19,22H,5,7H2,(H,20,21)/p-1/t11-,14+,16-/m1/s1
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205n/an/an/an/an/an/an/an/a



Universidad de Santiago de Compostela

Curated by ChEMBL


Assay Description
Competitive inhibition of Helicobacter pylori DHQ2


Citation and Details
More data for this
Ligand-Target Pair
3-dehydroquinate dehydratase


(Helicobacter pylori)
BDBM50352022
PNG
(CHEMBL1823566)
Show SMILES O[C@@H]1C[C@](O)(C([O-])=O)C(Cc2ccc3ccccc3c2)=C(OCc2ccc3ccccc3c2)[C@H]1O
Show InChI InChI=1S/C29H26O6/c30-25-16-29(34,28(32)33)24(15-18-9-11-20-5-1-3-7-22(20)13-18)27(26(25)31)35-17-19-10-12-21-6-2-4-8-23(21)14-19/h1-14,25-26,30-31,34H,15-17H2,(H,32,33)/p-1/t25-,26+,29-/m1/s1
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260n/an/an/an/an/an/an/an/a



Universidad de Santiago de Compostela

Curated by ChEMBL


Assay Description
Competitive inhibition of Helicobacter pylori DHQ2


Citation and Details
More data for this
Ligand-Target Pair
3-dehydroquinate dehydratase


(Helicobacter pylori)
BDBM50352026
PNG
(CHEMBL1823570)
Show SMILES Cc1ccc2sc(CC3=C(OCc4cccs4)[C@@H](O)[C@H](O)C[C@]3(O)C([O-])=O)cc2c1
Show InChI InChI=1S/C22H22O6S2/c1-12-4-5-18-13(7-12)8-15(30-18)9-16-20(28-11-14-3-2-6-29-14)19(24)17(23)10-22(16,27)21(25)26/h2-8,17,19,23-24,27H,9-11H2,1H3,(H,25,26)/p-1/t17-,19+,22-/m1/s1
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279n/an/an/an/an/an/an/an/a



Universidad de Santiago de Compostela

Curated by ChEMBL


Assay Description
Competitive inhibition of Helicobacter pylori DHQ2


Citation and Details
More data for this
Ligand-Target Pair
3-dehydroquinate dehydratase


(Helicobacter pylori)
BDBM50352025
PNG
(CHEMBL1823569)
Show SMILES O[C@@H]1C[C@](O)(C([O-])=O)C(Cc2cccs2)=C(OCc2cc3ccccc3s2)[C@H]1O
Show InChI InChI=1S/C21H20O6S2/c22-16-10-21(26,20(24)25)15(9-13-5-3-7-28-13)19(18(16)23)27-11-14-8-12-4-1-2-6-17(12)29-14/h1-8,16,18,22-23,26H,9-11H2,(H,24,25)/p-1/t16-,18+,21-/m1/s1
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280n/an/an/an/an/an/an/an/a



Universidad de Santiago de Compostela

Curated by ChEMBL


Assay Description
Competitive inhibition of Helicobacter pylori DHQ2


Citation and Details
More data for this
Ligand-Target Pair
3-dehydroquinate dehydratase


(Helicobacter pylori)
BDBM50352032
PNG
(CHEMBL1823561)
Show SMILES O[C@@H]1C[C@@](O)(C=C(OCc2ccc3ccccc3c2)[C@H]1O)C([O-])=O
Show InChI InChI=1S/C18H18O6/c19-14-8-18(23,17(21)22)9-15(16(14)20)24-10-11-5-6-12-3-1-2-4-13(12)7-11/h1-7,9,14,16,19-20,23H,8,10H2,(H,21,22)/p-1/t14-,16+,18-/m1/s1
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310n/an/an/an/an/an/an/an/a



Universidad de Santiago de Compostela

Curated by ChEMBL


Assay Description
Competitive inhibition of Helicobacter pylori DHQ2


Citation and Details
More data for this
Ligand-Target Pair
3-dehydroquinate dehydratase


(Helicobacter pylori)
BDBM50303443
PNG
(CHEMBL567136 | Sodium(1R,4S,5R)-1,4-Dihydroxy-3-(t...)
Show SMILES O[C@@H]1C[C@@](O)(C=C(OCc2cccs2)[C@H]1O)C([O-])=O
Show InChI InChI=1S/C12H14O6S/c13-8-4-12(17,11(15)16)5-9(10(8)14)18-6-7-2-1-3-19-7/h1-3,5,8,10,13-14,17H,4,6H2,(H,15,16)/p-1/t8-,10+,12-/m1/s1
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920n/an/an/an/an/an/an/an/a



Universidad de Santiago de Compostela

Curated by ChEMBL


Assay Description
Inhibition of Helicobacter pylori DHQ2 by UV spectroscopy


Citation and Details
More data for this
Ligand-Target Pair
3-dehydroquinate dehydratase


(Helicobacter pylori)
BDBM50352024
PNG
(CHEMBL1823568)
Show SMILES O[C@@H]1C[C@](O)(C([O-])=O)C(CC=C)=C(OCc2cc3ccccc3s2)[C@H]1O
Show InChI InChI=1S/C19H20O6S/c1-2-5-13-17(16(21)14(20)9-19(13,24)18(22)23)25-10-12-8-11-6-3-4-7-15(11)26-12/h2-4,6-8,14,16,20-21,24H,1,5,9-10H2,(H,22,23)/p-1/t14-,16+,19-/m1/s1
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1.10E+3n/an/an/an/an/an/an/an/a



Universidad de Santiago de Compostela

Curated by ChEMBL


Assay Description
Competitive inhibition of Helicobacter pylori DHQ2


Citation and Details
More data for this
Ligand-Target Pair
3-dehydroquinate dehydratase


(Helicobacter pylori)
BDBM50352034
PNG
(CHEMBL1823564)
Show SMILES O[C@@H]1C[C@](O)(C([O-])=O)C(Cc2cc3ccc(Cl)cc3s2)=C(OCc2cc3ccc(Cl)cc3s2)[C@H]1O
Show InChI InChI=1S/C25H20Cl2O6S2/c26-14-3-1-12-5-16(34-20(12)7-14)9-18-23(22(29)19(28)10-25(18,32)24(30)31)33-11-17-6-13-2-4-15(27)8-21(13)35-17/h1-8,19,22,28-29,32H,9-11H2,(H,30,31)/p-1/t19-,22+,25-/m1/s1
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6.70E+3n/an/an/an/an/an/an/an/a



Universidad de Santiago de Compostela

Curated by ChEMBL


Assay Description
Competitive inhibition of Helicobacter pylori DHQ2


Citation and Details
More data for this
Ligand-Target Pair
3-dehydroquinate dehydratase


(Helicobacter pylori)
BDBM50352023
PNG
(CHEMBL1823567)
Show SMILES O[C@@H]1C[C@](O)(C([O-])=O)C(Cc2cccs2)=C(OCc2cccs2)[C@H]1O
Show InChI InChI=1S/C17H18O6S2/c18-13-8-17(22,16(20)21)12(7-10-3-1-5-24-10)15(14(13)19)23-9-11-4-2-6-25-11/h1-6,13-14,18-19,22H,7-9H2,(H,20,21)/p-1/t13-,14+,17-/m1/s1
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1.46E+4n/an/an/an/an/an/an/an/a



Universidad de Santiago de Compostela

Curated by ChEMBL


Assay Description
Competitive inhibition of Helicobacter pylori DHQ2


Citation and Details
More data for this
Ligand-Target Pair
3-dehydroquinate dehydratase


(Helicobacter pylori)
BDBM50170812
PNG
((1R,4R,5R)-1,4,5-Trihydroxy-cyclohex-2-enecarboxyl...)
Show SMILES O[C@@H]1C[C@@](O)(C=C[C@H]1O)C(O)=O
Show InChI InChI=1S/C7H10O5/c8-4-1-2-7(12,6(10)11)3-5(4)9/h1-2,4-5,8-9,12H,3H2,(H,10,11)/t4-,5-,7+/m1/s1
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n/an/an/a 3.70E+5n/an/an/an/an/a



University of Glasgow

Curated by ChEMBL


Assay Description
Binding affinity for Helicobacter pylori DHQase 2


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


(Helicobacter pylori)
BDBM14672
PNG
(2-hydroxypropane-1,2,3-tricarboxylic acid | CHEMBL...)
Show SMILES OC(=O)CC(O)(CC(O)=O)C(O)=O
Show InChI InChI=1S/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
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n/an/an/a 2.50E+3n/an/an/an/an/a



University of Glasgow

Curated by ChEMBL


Assay Description
Binding affinity for Helicobacter pylori DHQase 2


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


(Helicobacter pylori)
BDBM50182477
PNG
(CHEMBL202311 | N-TETRAZOL-5-YL 9-OXO-9H-XANTHENE-2...)
Show SMILES O=c1c2ccccc2oc2ccc(cc12)S(=O)(=O)Nc1nnn[nH]1
Show InChI InChI=1S/C14H9N5O4S/c20-13-9-3-1-2-4-11(9)23-12-6-5-8(7-10(12)13)24(21,22)17-14-15-18-19-16-14/h1-7H,(H2,15,16,17,18,19)
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n/an/an/a 2.00E+4n/an/an/an/an/a



University of Glasgow

Curated by ChEMBL


Assay Description
Binding affinity for Helicobacter pylori DHQase 2


Citation and Details
More data for this
Ligand-Target Pair