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Compile Data Set for Download or QSAR

Found 28 hits with Last Name = 'coggins' and Initial = 'jr'   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
3-dehydroquinate dehydratase


(Streptomyces coelicolor)
BDBM50137070
PNG
((1R,4R,5R)-1,5-Dihydroxy-4-(2-nitro-benzyloxy)-cyc...)
Show SMILES O[C@@H]1C[C@@](O)(C=C[C@H]1OCc1ccccc1[N+]([O-])=O)C(O)=O
Show InChI InChI=1S/C14H15NO7/c16-11-7-14(19,13(17)18)6-5-12(11)22-8-9-3-1-2-4-10(9)15(20)21/h1-6,11-12,16,19H,7-8H2,(H,17,18)/t11-,12-,14+/m1/s1
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PubMed
8.00E+3n/an/an/an/an/an/an/an/a



Universidad de Santiago de Compostela

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against Streptomyces coelicolor type II dehydroquinase.


J Med Chem 46: 5735-44 (2003)


Article DOI: 10.1021/jm030987q
BindingDB Entry DOI: 10.7270/Q2ZS2VW0
More data for this
Ligand-Target Pair
3-dehydroquinate dehydratase


(Streptomyces coelicolor)
BDBM50137066
PNG
((1R,4R,5R)-4,5-Dihydroxy-1-(2-nitro-benzyloxy)-cyc...)
Show SMILES O[C@@H]1C[C@@](OCc2ccccc2[N+]([O-])=O)(C=C[C@H]1O)C(O)=O
Show InChI InChI=1S/C14H15NO7/c16-11-5-6-14(13(18)19,7-12(11)17)22-8-9-3-1-2-4-10(9)15(20)21/h1-6,11-12,16-17H,7-8H2,(H,18,19)/t11-,12-,14+/m1/s1
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PubMed
4.50E+4n/an/an/an/an/an/an/an/a



Universidad de Santiago de Compostela

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against Streptomyces coelicolor type II dehydroquinase.


J Med Chem 46: 5735-44 (2003)


Article DOI: 10.1021/jm030987q
BindingDB Entry DOI: 10.7270/Q2ZS2VW0
More data for this
Ligand-Target Pair
3-dehydroquinate dehydratase


(Streptomyces coelicolor)
BDBM50137053
PNG
((1R,4R,5R)-4-(4-Fluoro-benzyloxy)-1,5-dihydroxy-cy...)
Show SMILES O[C@@H]1C[C@@](O)(C=C[C@H]1OCc1ccc(F)cc1)C(O)=O
Show InChI InChI=1S/C14H15FO5/c15-10-3-1-9(2-4-10)8-20-12-5-6-14(19,13(17)18)7-11(12)16/h1-6,11-12,16,19H,7-8H2,(H,17,18)/t11-,12-,14+/m1/s1
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7.00E+4n/an/an/an/an/an/an/an/a



Universidad de Santiago de Compostela

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against Streptomyces coelicolor type II dehydroquinase.


J Med Chem 46: 5735-44 (2003)


Article DOI: 10.1021/jm030987q
BindingDB Entry DOI: 10.7270/Q2ZS2VW0
More data for this
Ligand-Target Pair
Type 1 dehydroquinase


(Escherichia coli (strain K12))
BDBM50086505
PNG
(2-Fluoro-1,4,5-trihydroxy-3-oxo-cyclohexanecarboxy...)
Show SMILES OC1CC(O)(C(F)C(=O)C1O)C([O-])=O
Show InChI InChI=1S/C7H9FO6/c8-5-4(11)3(10)2(9)1-7(5,14)6(12)13/h2-3,5,9-10,14H,1H2,(H,12,13)/p-1
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8.00E+4n/an/an/an/an/an/an/an/a



University Chemical Laboratory

Curated by ChEMBL


Assay Description
Tested for the binding affinity against dehydroquinase


Bioorg Med Chem Lett 10: 407-9 (2000)


Article DOI: 10.1016/s0960-894x(00)00057-3
BindingDB Entry DOI: 10.7270/Q2ST7QBV
More data for this
Ligand-Target Pair
3-dehydroquinate dehydratase


(Streptomyces coelicolor)
BDBM50137056
PNG
(4-((1R,4R,6R)-4-Carboxy-4,6-dihydroxy-cyclohex-2-e...)
Show SMILES O[C@@H]1C[C@@](O)(C=C[C@H]1OCc1ccc(cc1)C(O)=O)C(O)=O
Show InChI InChI=1S/C15H16O7/c16-11-7-15(21,14(19)20)6-5-12(11)22-8-9-1-3-10(4-2-9)13(17)18/h1-6,11-12,16,21H,7-8H2,(H,17,18)(H,19,20)/t11-,12-,15+/m1/s1
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1.00E+5n/an/an/an/an/an/an/an/a



Universidad de Santiago de Compostela

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against Streptomyces coelicolor type II dehydroquinase.


J Med Chem 46: 5735-44 (2003)


Article DOI: 10.1021/jm030987q
BindingDB Entry DOI: 10.7270/Q2ZS2VW0
More data for this
Ligand-Target Pair
3-dehydroquinate dehydratase


(Streptomyces coelicolor)
BDBM50137068
PNG
((1R,4R,5R)-4-(2-Fluoro-benzyloxy)-1,5-dihydroxy-cy...)
Show SMILES O[C@@H]1C[C@@](O)(C=C[C@H]1OCc1ccccc1F)C(O)=O
Show InChI InChI=1S/C14H15FO5/c15-10-4-2-1-3-9(10)8-20-12-5-6-14(19,13(17)18)7-11(12)16/h1-6,11-12,16,19H,7-8H2,(H,17,18)/t11-,12-,14+/m1/s1
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1.30E+5n/an/an/an/an/an/an/an/a



Universidad de Santiago de Compostela

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against Streptomyces coelicolor type II dehydroquinase.


J Med Chem 46: 5735-44 (2003)


Article DOI: 10.1021/jm030987q
BindingDB Entry DOI: 10.7270/Q2ZS2VW0
More data for this
Ligand-Target Pair
3-dehydroquinate dehydratase


(Streptomyces coelicolor)
BDBM50137055
PNG
((1R,4R,5R)-4-(3-Fluoro-benzyloxy)-1,5-dihydroxy-cy...)
Show SMILES O[C@@H]1C[C@@](O)(C=C[C@H]1OCc1cccc(F)c1)C(O)=O
Show InChI InChI=1S/C14H15FO5/c15-10-3-1-2-9(6-10)8-20-12-4-5-14(19,13(17)18)7-11(12)16/h1-6,11-12,16,19H,7-8H2,(H,17,18)/t11-,12-,14+/m1/s1
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1.40E+5n/an/an/an/an/an/an/an/a



Universidad de Santiago de Compostela

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against Streptomyces coelicolor type II dehydroquinase.


J Med Chem 46: 5735-44 (2003)


Article DOI: 10.1021/jm030987q
BindingDB Entry DOI: 10.7270/Q2ZS2VW0
More data for this
Ligand-Target Pair
3-dehydroquinate dehydratase


(Streptomyces coelicolor)
BDBM50137059
PNG
(4-((1R,4R,5R)-1-Carboxy-4,5-dihydroxy-cyclohex-2-e...)
Show SMILES O[C@@H]1C[C@@](OCc2ccc(cc2)C(O)=O)(C=C[C@H]1O)C(O)=O
Show InChI InChI=1S/C15H16O7/c16-11-5-6-15(14(20)21,7-12(11)17)22-8-9-1-3-10(4-2-9)13(18)19/h1-6,11-12,16-17H,7-8H2,(H,18,19)(H,20,21)/t11-,12-,15+/m1/s1
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1.70E+5n/an/an/an/an/an/an/an/a



Universidad de Santiago de Compostela

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against Streptomyces coelicolor type II dehydroquinase.


J Med Chem 46: 5735-44 (2003)


Article DOI: 10.1021/jm030987q
BindingDB Entry DOI: 10.7270/Q2ZS2VW0
More data for this
Ligand-Target Pair
3-dehydroquinate dehydratase


(Streptomyces coelicolor)
BDBM50137067
PNG
((1R,4R,5R)-4-Benzyloxy-1,5-dihydroxy-cyclohex-2-en...)
Show SMILES O[C@@H]1C[C@@](O)(C=C[C@H]1OCc1ccccc1)C(O)=O
Show InChI InChI=1S/C14H16O5/c15-11-8-14(18,13(16)17)7-6-12(11)19-9-10-4-2-1-3-5-10/h1-7,11-12,15,18H,8-9H2,(H,16,17)/t11-,12-,14+/m1/s1
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PubMed
2.00E+5n/an/an/an/an/an/an/an/a



Universidad de Santiago de Compostela

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against Streptomyces coelicolor type II dehydroquinase.


J Med Chem 46: 5735-44 (2003)


Article DOI: 10.1021/jm030987q
BindingDB Entry DOI: 10.7270/Q2ZS2VW0
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
3-dehydroquinate dehydratase


(Streptomyces coelicolor)
BDBM50137054
PNG
((1R,4R,5R)-1,5-Dihydroxy-4-(4-nitro-benzyloxy)-cyc...)
Show SMILES O[C@@H]1C[C@@](O)(C=C[C@H]1OCc1ccc(cc1)[N+]([O-])=O)C(O)=O
Show InChI InChI=1S/C14H15NO7/c16-11-7-14(19,13(17)18)6-5-12(11)22-8-9-1-3-10(4-2-9)15(20)21/h1-6,11-12,16,19H,7-8H2,(H,17,18)/t11-,12-,14+/m1/s1
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2.00E+5n/an/an/an/an/an/an/an/a



Universidad de Santiago de Compostela

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against Streptomyces coelicolor type II dehydroquinase.


J Med Chem 46: 5735-44 (2003)


Article DOI: 10.1021/jm030987q
BindingDB Entry DOI: 10.7270/Q2ZS2VW0
More data for this
Ligand-Target Pair
3-dehydroquinate dehydratase


(Streptomyces coelicolor)
BDBM50137062
PNG
((1R,4R,5R)-1-(2-Fluoro-benzyloxy)-4,5-dihydroxy-cy...)
Show SMILES O[C@@H]1C[C@@](OCc2ccccc2F)(C=C[C@H]1O)C(O)=O
Show InChI InChI=1S/C14H15FO5/c15-10-4-2-1-3-9(10)8-20-14(13(18)19)6-5-11(16)12(17)7-14/h1-6,11-12,16-17H,7-8H2,(H,18,19)/t11-,12-,14+/m1/s1
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2.60E+5n/an/an/an/an/an/an/an/a



Universidad de Santiago de Compostela

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against Streptomyces coelicolor type II dehydroquinase.


J Med Chem 46: 5735-44 (2003)


Article DOI: 10.1021/jm030987q
BindingDB Entry DOI: 10.7270/Q2ZS2VW0
More data for this
Ligand-Target Pair
3-dehydroquinate dehydratase


(Streptomyces coelicolor)
BDBM50137060
PNG
((1R,4R,5R)-4-(4-Cyano-benzyloxy)-1,5-dihydroxy-cyc...)
Show SMILES O[C@@H]1C[C@@](O)(C=C[C@H]1OCc1ccc(cc1)C#N)C(O)=O
Show InChI InChI=1S/C15H15NO5/c16-8-10-1-3-11(4-2-10)9-21-13-5-6-15(20,14(18)19)7-12(13)17/h1-6,12-13,17,20H,7,9H2,(H,18,19)/t12-,13-,15+/m1/s1
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3.30E+5n/an/an/an/an/an/an/an/a



Universidad de Santiago de Compostela

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against Streptomyces coelicolor type II dehydroquinase.


J Med Chem 46: 5735-44 (2003)


Article DOI: 10.1021/jm030987q
BindingDB Entry DOI: 10.7270/Q2ZS2VW0
More data for this
Ligand-Target Pair
3-dehydroquinate dehydratase


(Streptomyces coelicolor)
BDBM50137063
PNG
((1R,4R,5R)-1-(4-Fluoro-benzyloxy)-4,5-dihydroxy-cy...)
Show SMILES O[C@@H]1C[C@@](OCc2ccc(F)cc2)(C=C[C@H]1O)C(O)=O
Show InChI InChI=1S/C14H15FO5/c15-10-3-1-9(2-4-10)8-20-14(13(18)19)6-5-11(16)12(17)7-14/h1-6,11-12,16-17H,7-8H2,(H,18,19)/t11-,12-,14+/m1/s1
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3.75E+5n/an/an/an/an/an/an/an/a



Universidad de Santiago de Compostela

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against Streptomyces coelicolor type II dehydroquinase.


J Med Chem 46: 5735-44 (2003)


Article DOI: 10.1021/jm030987q
BindingDB Entry DOI: 10.7270/Q2ZS2VW0
More data for this
Ligand-Target Pair
3-dehydroquinate dehydratase


(Streptomyces coelicolor)
BDBM50137057
PNG
((1R,4R,5R)-1-Benzyloxy-4,5-dihydroxy-cyclohex-2-en...)
Show SMILES O[C@@H]1C[C@@](OCc2ccccc2)(C=C[C@H]1O)C(O)=O
Show InChI InChI=1S/C14H16O5/c15-11-6-7-14(13(17)18,8-12(11)16)19-9-10-4-2-1-3-5-10/h1-7,11-12,15-16H,8-9H2,(H,17,18)/t11-,12-,14+/m1/s1
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3.80E+5n/an/an/an/an/an/an/an/a



Universidad de Santiago de Compostela

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against Streptomyces coelicolor type II dehydroquinase.


J Med Chem 46: 5735-44 (2003)


Article DOI: 10.1021/jm030987q
BindingDB Entry DOI: 10.7270/Q2ZS2VW0
More data for this
Ligand-Target Pair
3-dehydroquinate dehydratase


(Streptomyces coelicolor)
BDBM50137065
PNG
((1R,4R,5R)-1-(3-Fluoro-benzyloxy)-4,5-dihydroxy-cy...)
Show SMILES O[C@@H]1C[C@@](OCc2cccc(F)c2)(C=C[C@H]1O)C(O)=O
Show InChI InChI=1S/C14H15FO5/c15-10-3-1-2-9(6-10)8-20-14(13(18)19)5-4-11(16)12(17)7-14/h1-6,11-12,16-17H,7-8H2,(H,18,19)/t11-,12-,14+/m1/s1
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4.25E+5n/an/an/an/an/an/an/an/a



Universidad de Santiago de Compostela

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against Streptomyces coelicolor type II dehydroquinase.


J Med Chem 46: 5735-44 (2003)


Article DOI: 10.1021/jm030987q
BindingDB Entry DOI: 10.7270/Q2ZS2VW0
More data for this
Ligand-Target Pair
3-dehydroquinate dehydratase


(Streptomyces coelicolor)
BDBM50137069
PNG
((1R,4R,5R)-1-(4-Cyano-benzyloxy)-4,5-dihydroxy-cyc...)
Show SMILES O[C@@H]1C[C@@](OCc2ccc(cc2)C#N)(C=C[C@H]1O)C(O)=O
Show InChI InChI=1S/C15H15NO5/c16-8-10-1-3-11(4-2-10)9-21-15(14(19)20)6-5-12(17)13(18)7-15/h1-6,12-13,17-18H,7,9H2,(H,19,20)/t12-,13-,15+/m1/s1
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4.30E+5n/an/an/an/an/an/an/an/a



Universidad de Santiago de Compostela

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against Streptomyces coelicolor type II dehydroquinase.


J Med Chem 46: 5735-44 (2003)


Article DOI: 10.1021/jm030987q
BindingDB Entry DOI: 10.7270/Q2ZS2VW0
More data for this
Ligand-Target Pair
3-dehydroquinate dehydratase


(Streptomyces coelicolor)
BDBM50137061
PNG
((1R,4R,5R)-4,5-Dihydroxy-1-(4-nitro-benzyloxy)-cyc...)
Show SMILES O[C@@H]1C[C@@](OCc2ccc(cc2)[N+]([O-])=O)(C=C[C@H]1O)C(O)=O
Show InChI InChI=1S/C14H15NO7/c16-11-5-6-14(13(18)19,7-12(11)17)22-8-9-1-3-10(4-2-9)15(20)21/h1-6,11-12,16-17H,7-8H2,(H,18,19)/t11-,12-,14+/m1/s1
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9.80E+5n/an/an/an/an/an/an/an/a



Universidad de Santiago de Compostela

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against Streptomyces coelicolor type II dehydroquinase.


J Med Chem 46: 5735-44 (2003)


Article DOI: 10.1021/jm030987q
BindingDB Entry DOI: 10.7270/Q2ZS2VW0
More data for this
Ligand-Target Pair
3-dehydroquinate dehydratase


(Streptomyces coelicolor)
BDBM50137064
PNG
((1R,4R,5R)-4,5-Dihydroxy-1-(4-hydroxymethyl-benzyl...)
Show SMILES OCc1ccc(CO[C@@]2(C[C@@H](O)[C@H](O)C=C2)C(O)=O)cc1
Show InChI InChI=1S/C15H18O6/c16-8-10-1-3-11(4-2-10)9-21-15(14(19)20)6-5-12(17)13(18)7-15/h1-6,12-13,16-18H,7-9H2,(H,19,20)/t12-,13-,15+/m1/s1
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1.33E+6n/an/an/an/an/an/an/an/a



Universidad de Santiago de Compostela

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against Streptomyces coelicolor type II dehydroquinase.


J Med Chem 46: 5735-44 (2003)


Article DOI: 10.1021/jm030987q
BindingDB Entry DOI: 10.7270/Q2ZS2VW0
More data for this
Ligand-Target Pair
3-dehydroquinate dehydratase


(Streptomyces coelicolor)
BDBM50137058
PNG
((1R,4R,5R)-1,5-Dihydroxy-4-(4-hydroxymethyl-benzyl...)
Show SMILES OCc1ccc(CO[C@@H]2C=C[C@](O)(C[C@H]2O)C(O)=O)cc1
Show InChI InChI=1S/C15H18O6/c16-8-10-1-3-11(4-2-10)9-21-13-5-6-15(20,14(18)19)7-12(13)17/h1-6,12-13,16-17,20H,7-9H2,(H,18,19)/t12-,13-,15+/m1/s1
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>2.00E+6n/an/an/an/an/an/an/an/a



Universidad de Santiago de Compostela

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against Streptomyces coelicolor type II dehydroquinase.


J Med Chem 46: 5735-44 (2003)


Article DOI: 10.1021/jm030987q
BindingDB Entry DOI: 10.7270/Q2ZS2VW0
More data for this
Ligand-Target Pair
Type 1 dehydroquinase


(Escherichia coli (strain K12))
BDBM50086504
PNG
(2-Bromo-1,4,5-trihydroxy-3-oxo-cyclohexanecarboxyl...)
Show SMILES OC1CC(O)(C(Br)C(=O)C1O)C([O-])=O
Show InChI InChI=1S/C7H9BrO6/c8-5-4(11)3(10)2(9)1-7(5,14)6(12)13/h2-3,5,9-10,14H,1H2,(H,12,13)/p-1
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3.70E+6n/an/an/an/an/an/an/an/a



University Chemical Laboratory

Curated by ChEMBL


Assay Description
Tested for the binding affinity against dehydroquinase


Bioorg Med Chem Lett 10: 407-9 (2000)


Article DOI: 10.1016/s0960-894x(00)00057-3
BindingDB Entry DOI: 10.7270/Q2ST7QBV
More data for this
Ligand-Target Pair
3-dehydroquinate dehydratase


(Streptomyces coelicolor)
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 2.30E+5n/an/an/an/an/a



University of Glasgow

Curated by ChEMBL


Assay Description
Binding affinity for Streptomyces coelicolor DHQase 2


J Med Chem 49: 1282-90 (2006)


Article DOI: 10.1021/jm0505361
BindingDB Entry DOI: 10.7270/Q27P8XZF
More data for this
Ligand-Target Pair
3-dehydroquinate dehydratase


(Streptomyces coelicolor)
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 3.00E+4n/an/an/an/an/a



University of Glasgow

Curated by ChEMBL


Assay Description
Binding affinity for Streptomyces coelicolor DHQase 2


J Med Chem 49: 1282-90 (2006)


Article DOI: 10.1021/jm0505361
BindingDB Entry DOI: 10.7270/Q27P8XZF
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


J Med Chem 49: 1282-90 (2006)


Article DOI: 10.1021/jm0505361
BindingDB Entry DOI: 10.7270/Q27P8XZF
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
3-dehydroquinate dehydratase


(Mycobacterium tuberculosis)
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 2.00E+5n/an/an/an/an/a



University of Glasgow

Curated by ChEMBL


Assay Description
Binding affinity for Mycobacterium tuberculosis DHQase 2


J Med Chem 49: 1282-90 (2006)


Article DOI: 10.1021/jm0505361
BindingDB Entry DOI: 10.7270/Q27P8XZF
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
3-dehydroquinate dehydratase


(Streptomyces coelicolor)
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 7.30E+3n/an/an/an/an/a



University of Glasgow

Curated by ChEMBL


Assay Description
Binding affinity for Streptomyces coelicolor DHQase 2


J Med Chem 49: 1282-90 (2006)


Article DOI: 10.1021/jm0505361
BindingDB Entry DOI: 10.7270/Q27P8XZF
More data for this
Ligand-Target Pair
Chorismate synthase


(Streptococcus pneumoniae)
BDBM50421345
PNG
(E101a | RIBOFLAVIN 5'-PHOSPHATE | Riboflavin 5''-P...)
Show SMILES Cc1cc2nc3c(nc(=O)[nH]c3=O)n(C[C@H](O)[C@H](O)[C@H](O)COP(O)(O)=O)c2cc1C
Show InChI InChI=1S/C17H21N4O9P/c1-7-3-9-10(4-8(7)2)21(15-13(18-9)16(25)20-17(26)19-15)5-11(22)14(24)12(23)6-30-31(27,28)29/h3-4,11-12,14,22-24H,5-6H2,1-2H3,(H,20,25,26)(H2,27,28,29)/t11-,12+,14-/m0/s1
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n/an/an/a>2.00E+4n/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was evaluated for the binding affinity towards Escherichia coli chorismate synthase


Bioorg Med Chem Lett 3: 1409-1414 (1993)


Article DOI: 10.1016/S0960-894X(01)80421-2
BindingDB Entry DOI: 10.7270/Q2QN67ZD
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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


J Med Chem 49: 1282-90 (2006)


Article DOI: 10.1021/jm0505361
BindingDB Entry DOI: 10.7270/Q27P8XZF
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


J Med Chem 49: 1282-90 (2006)


Article DOI: 10.1021/jm0505361
BindingDB Entry DOI: 10.7270/Q27P8XZF
More data for this
Ligand-Target Pair