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PubMed code 14667226

Compile data set for download or QSAR
Found 18 hits of Enzyme Inhibition Constant Data   
Target/Host
(Institution)
LigandTarget/Host
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


(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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PubMed
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
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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PubMed
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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PubMed
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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PubMed
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)
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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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
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)
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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PubMed
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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PubMed
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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PubMed
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
* indicates data uncertainty>20%