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Compile Data Set for Download or QSAR

Found 15 hits of ph data with Target = '3-dehydroquinate dehydratase'   
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


(Mycobacterium tuberculosis)
BDBM50170809
PNG
((1R,4R,5R)-1,4,5-Trihydroxy-3-(3-nitro-phenyl)-cyc...)
Show SMILES O[C@@H]1C[C@@](O)(C=C([C@H]1O)c1cccc(c1)[N+]([O-])=O)C(O)=O
Show InChI InChI=1S/C13H13NO7/c15-10-6-13(19,12(17)18)5-9(11(10)16)7-2-1-3-8(4-7)14(20)21/h1-5,10-11,15-16,19H,6H2,(H,17,18)/t10-,11-,13+/m1/s1
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54n/an/an/an/an/an/a8.2n/a



Universidad de Santiago de Compostela

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis type II dehydroquinase at 25 degree C pH 8.2


J Med Chem 48: 4871-81 (2005)


Article DOI: 10.1021/jm0501836
BindingDB Entry DOI: 10.7270/Q2RX9BMC
More data for this
Ligand-Target Pair
3-dehydroquinate dehydratase


(Mycobacterium tuberculosis)
BDBM50170804
PNG
((1R,4R,5R)-1,4,5-Trihydroxy-3-thiophen-3-yl-cycloh...)
Show SMILES O[C@@H]1C[C@@](O)(C=C([C@H]1O)c1ccsc1)C(O)=O
Show InChI InChI=1S/C11H12O5S/c12-8-4-11(16,10(14)15)3-7(9(8)13)6-1-2-17-5-6/h1-3,5,8-9,12-13,16H,4H2,(H,14,15)/t8-,9-,11+/m1/s1
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590n/an/an/an/an/an/a8.2n/a



Universidad de Santiago de Compostela

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis type II dehydroquinase at 25 degree C pH 8.2


J Med Chem 48: 4871-81 (2005)


Article DOI: 10.1021/jm0501836
BindingDB Entry DOI: 10.7270/Q2RX9BMC
More data for this
Ligand-Target Pair
3-dehydroquinate dehydratase


(Mycobacterium tuberculosis)
BDBM50170814
PNG
((1R,4R,5R)-3-Furan-3-yl-1,4,5-trihydroxy-cyclohex-...)
Show SMILES O[C@@H]1C[C@@](O)(C=C([C@H]1O)c1ccoc1)C(O)=O
Show InChI InChI=1S/C11H12O6/c12-8-4-11(16,10(14)15)3-7(9(8)13)6-1-2-17-5-6/h1-3,5,8-9,12-13,16H,4H2,(H,14,15)/t8-,9-,11+/m1/s1
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830n/an/an/an/an/an/a8.2n/a



Universidad de Santiago de Compostela

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis type II dehydroquinase at 25 degree C pH 8.2


J Med Chem 48: 4871-81 (2005)


Article DOI: 10.1021/jm0501836
BindingDB Entry DOI: 10.7270/Q2RX9BMC
More data for this
Ligand-Target Pair
3-dehydroquinate dehydratase


(Mycobacterium tuberculosis)
BDBM50170802
PNG
((1R,4R,5R)-3-(3-Fluoro-phenyl)-1,4,5-trihydroxy-cy...)
Show SMILES O[C@@H]1C[C@@](O)(C=C([C@H]1O)c1cccc(F)c1)C(O)=O
Show InChI InChI=1S/C13H13FO5/c14-8-3-1-2-7(4-8)9-5-13(19,12(17)18)6-10(15)11(9)16/h1-5,10-11,15-16,19H,6H2,(H,17,18)/t10-,11-,13+/m1/s1
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1.50E+3n/an/an/an/an/an/a8.2n/a



Universidad de Santiago de Compostela

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis type II dehydroquinase at 25 degree C pH 8.2


J Med Chem 48: 4871-81 (2005)


Article DOI: 10.1021/jm0501836
BindingDB Entry DOI: 10.7270/Q2RX9BMC
More data for this
Ligand-Target Pair
3-dehydroquinate dehydratase


(Mycobacterium tuberculosis)
BDBM50170808
PNG
((1R,4R,5R)-1,4,5-Trihydroxy-3-phenyl-cyclohex-2-en...)
Show SMILES O[C@@H]1C[C@@](O)(C=C([C@H]1O)c1ccccc1)C(O)=O
Show InChI InChI=1S/C13H14O5/c14-10-7-13(18,12(16)17)6-9(11(10)15)8-4-2-1-3-5-8/h1-6,10-11,14-15,18H,7H2,(H,16,17)/t10-,11-,13+/m1/s1
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1.50E+3n/an/an/an/an/an/a8.2n/a



Universidad de Santiago de Compostela

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis type II dehydroquinase at 25 degree C pH 8.2


J Med Chem 48: 4871-81 (2005)


Article DOI: 10.1021/jm0501836
BindingDB Entry DOI: 10.7270/Q2RX9BMC
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
3-dehydroquinate dehydratase


(Mycobacterium tuberculosis)
BDBM50170803
PNG
((1R,4R,5R)-3-(4-Fluoro-phenyl)-1,4,5-trihydroxy-cy...)
Show SMILES O[C@@H]1C[C@@](O)(C=C([C@H]1O)c1ccc(F)cc1)C(O)=O
Show InChI InChI=1S/C13H13FO5/c14-8-3-1-7(2-4-8)9-5-13(19,12(17)18)6-10(15)11(9)16/h1-5,10-11,15-16,19H,6H2,(H,17,18)/t10-,11-,13+/m1/s1
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1.80E+3n/an/an/an/an/an/a8.2n/a



Universidad de Santiago de Compostela

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis type II dehydroquinase at 25 degree C pH 8.2


J Med Chem 48: 4871-81 (2005)


Article DOI: 10.1021/jm0501836
BindingDB Entry DOI: 10.7270/Q2RX9BMC
More data for this
Ligand-Target Pair
3-dehydroquinate dehydratase


(Mycobacterium tuberculosis)
BDBM50170801
PNG
((1R,4R,5R)-1,4,5-Trihydroxy-3-(3-trifluoromethyl-p...)
Show SMILES O[C@@H]1C[C@@](O)(C=C([C@H]1O)c1cccc(c1)C(F)(F)F)C(O)=O
Show InChI InChI=1S/C14H13F3O5/c15-14(16,17)8-3-1-2-7(4-8)9-5-13(22,12(20)21)6-10(18)11(9)19/h1-5,10-11,18-19,22H,6H2,(H,20,21)/t10-,11-,13+/m1/s1
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2.13E+3n/an/an/an/an/an/a8.2n/a



Universidad de Santiago de Compostela

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis type II dehydroquinase at 25 degree C pH 8.2


J Med Chem 48: 4871-81 (2005)


Article DOI: 10.1021/jm0501836
BindingDB Entry DOI: 10.7270/Q2RX9BMC
More data for this
Ligand-Target Pair
3-dehydroquinate dehydratase


(Mycobacterium tuberculosis)
BDBM50170807
PNG
((1R,4R,5R)-3-(3,5-Difluoro-phenyl)-1,4,5-trihydrox...)
Show SMILES O[C@@H]1C[C@@](O)(C=C([C@H]1O)c1cc(F)cc(F)c1)C(O)=O
Show InChI InChI=1S/C13H12F2O5/c14-7-1-6(2-8(15)3-7)9-4-13(20,12(18)19)5-10(16)11(9)17/h1-4,10-11,16-17,20H,5H2,(H,18,19)/t10-,11-,13+/m1/s1
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2.44E+3n/an/an/an/an/an/a8.2n/a



Universidad de Santiago de Compostela

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis type II dehydroquinase at 25 degree C pH 8.2


J Med Chem 48: 4871-81 (2005)


Article DOI: 10.1021/jm0501836
BindingDB Entry DOI: 10.7270/Q2RX9BMC
More data for this
Ligand-Target Pair
3-dehydroquinate dehydratase


(Mycobacterium tuberculosis)
BDBM50170813
PNG
((1R,4S,5R)-3-Fluoro-1,4,5-trihydroxy-cyclohex-2-en...)
Show SMILES O[C@@H]1C[C@@](O)(C=C(F)[C@H]1O)C(O)=O
Show InChI InChI=1S/C7H9FO5/c8-3-1-7(13,6(11)12)2-4(9)5(3)10/h1,4-5,9-10,13H,2H2,(H,11,12)/t4-,5-,7+/m1/s1
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1.00E+4n/an/an/an/an/an/a8.2n/a



Universidad de Santiago de Compostela

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis type II dehydroquinase at 25 degree C pH 8.2


J Med Chem 48: 4871-81 (2005)


Article DOI: 10.1021/jm0501836
BindingDB Entry DOI: 10.7270/Q2RX9BMC
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
3-dehydroquinate dehydratase


(Mycobacterium tuberculosis)
BDBM50170805
PNG
((1R,4R,5R)-1,4,5-Trihydroxy-3-(4-trifluoromethyl-p...)
Show SMILES O[C@@H]1C[C@@](O)(C=C([C@H]1O)c1ccc(cc1)C(F)(F)F)C(O)=O
Show InChI InChI=1S/C14H13F3O5/c15-14(16,17)8-3-1-7(2-4-8)9-5-13(22,12(20)21)6-10(18)11(9)19/h1-5,10-11,18-19,22H,6H2,(H,20,21)/t10-,11-,13+/m1/s1
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1.70E+4n/an/an/an/an/an/a8.2n/a



Universidad de Santiago de Compostela

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis type II dehydroquinase at 25 degree C pH 8.2


J Med Chem 48: 4871-81 (2005)


Article DOI: 10.1021/jm0501836
BindingDB Entry DOI: 10.7270/Q2RX9BMC
More data for this
Ligand-Target Pair
3-dehydroquinate dehydratase


(Mycobacterium tuberculosis)
BDBM50170810
PNG
((1S,3R,4R)-1,3,4-Trihydroxy-5-hydroxyimino-cyclohe...)
Show SMILES ONC1C[C@](O)(CC(=O)[C@@H]1O)C(O)=O
Show InChI InChI=1S/C7H11NO6/c9-4-2-7(13,6(11)12)1-3(8-14)5(4)10/h3,5,8,10,13-14H,1-2H2,(H,11,12)/t3?,5-,7+/m1/s1
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2.00E+4n/an/an/an/an/an/a8.2n/a



Universidad de Santiago de Compostela

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis type II dehydroquinase at 25 degree C pH 8.2


J Med Chem 48: 4871-81 (2005)


Article DOI: 10.1021/jm0501836
BindingDB Entry DOI: 10.7270/Q2RX9BMC
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
3-dehydroquinate dehydratase


(Mycobacterium tuberculosis)
BDBM50170800
PNG
((1R,4R,5R)-1,4,5-Trihydroxy-3-pyridin-3-yl-cyclohe...)
Show SMILES O[C@@H]1C[C@@](O)(C=C([C@H]1O)c1cccnc1)C(O)=O
Show InChI InChI=1S/C12H13NO5/c14-9-5-12(18,11(16)17)4-8(10(9)15)7-2-1-3-13-6-7/h1-4,6,9-10,14-15,18H,5H2,(H,16,17)/t9-,10-,12+/m1/s1
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4.50E+4n/an/an/an/an/an/a8.2n/a



Universidad de Santiago de Compostela

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis type II dehydroquinase at 25 degree C pH 8.2


J Med Chem 48: 4871-81 (2005)


Article DOI: 10.1021/jm0501836
BindingDB Entry DOI: 10.7270/Q2RX9BMC
More data for this
Ligand-Target Pair
3-dehydroquinate dehydratase


(Mycobacterium tuberculosis)
BDBM50170811
PNG
((1R,4R,5R)-1,4,5-Trihydroxy-3-(3-hydroxy-phenyl)-c...)
Show SMILES O[C@@H]1C[C@@](O)(C=C([C@H]1O)c1cccc(O)c1)C(O)=O
Show InChI InChI=1S/C13H14O6/c14-8-3-1-2-7(4-8)9-5-13(19,12(17)18)6-10(15)11(9)16/h1-5,10-11,14-16,19H,6H2,(H,17,18)/t10-,11-,13+/m1/s1
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9.50E+4n/an/an/an/an/an/a8.2n/a



Universidad de Santiago de Compostela

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis type II dehydroquinase at 25 degree C pH 8.2


J Med Chem 48: 4871-81 (2005)


Article DOI: 10.1021/jm0501836
BindingDB Entry DOI: 10.7270/Q2RX9BMC
More data for this
Ligand-Target Pair
3-dehydroquinate dehydratase


(Mycobacterium tuberculosis)
BDBM50170806
PNG
(3-((3R,5R,6R)-3-Carboxy-3,5,6-trihydroxy-cyclohex-...)
Show SMILES O[C@@H]1C[C@@](O)(C=C([C@H]1O)c1cccc(c1)C(O)=O)C(O)=O
Show InChI InChI=1S/C14H14O7/c15-10-6-14(21,13(19)20)5-9(11(10)16)7-2-1-3-8(4-7)12(17)18/h1-5,10-11,15-16,21H,6H2,(H,17,18)(H,19,20)/t10-,11-,14+/m1/s1
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1.50E+5n/an/an/an/an/an/a8.2n/a



Universidad de Santiago de Compostela

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis type II dehydroquinase at 25 degree C pH 8.2


J Med Chem 48: 4871-81 (2005)


Article DOI: 10.1021/jm0501836
BindingDB Entry DOI: 10.7270/Q2RX9BMC
More data for this
Ligand-Target Pair
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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2.00E+5n/an/an/an/an/an/a8.2n/a



Universidad de Santiago de Compostela

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis type II dehydroquinase at 25 degree C pH 8.2


J Med Chem 48: 4871-81 (2005)


Article DOI: 10.1021/jm0501836
BindingDB Entry DOI: 10.7270/Q2RX9BMC
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)