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Compile Data Set for Download or QSAR

Found 36 hits Enz. Inhib. hit(s) with Target = '3-dehydroquinate dehydratase' AND taxid = 83332   
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


(Mycobacterium tuberculosis)
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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28n/an/an/an/an/an/an/an/a



Universidad de Santiago de Compostela

Curated by ChEMBL


Assay Description
Competitive inhibition of Mycobacterium tuberculosis DHQ2


J Med Chem 54: 6063-84 (2011)

More data for this
Ligand-Target Pair
3-dehydroquinate dehydratase


(Mycobacterium tuberculosis)
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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31n/an/an/an/an/an/an/an/a



Universidad de Santiago de Compostela

Curated by ChEMBL


Assay Description
Competitive inhibition of Mycobacterium tuberculosis DHQ2


J Med Chem 54: 6063-84 (2011)

More data for this
Ligand-Target Pair
3-dehydroquinate dehydratase


(Mycobacterium tuberculosis)
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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35n/an/an/an/an/an/an/an/a



Universidad de Santiago de Compostela

Curated by ChEMBL


Assay Description
Competitive inhibition of Mycobacterium tuberculosis DHQ2


J Med Chem 54: 6063-84 (2011)

More data for this
Ligand-Target Pair
3-dehydroquinate dehydratase


(Mycobacterium tuberculosis)
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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35n/an/an/an/an/an/an/an/a



Universidad de Santiago de Compostela

Curated by ChEMBL


Assay Description
Competitive inhibition of Mycobacterium tuberculosis DHQ2


J Med Chem 54: 6063-84 (2011)

More data for this
Ligand-Target Pair
3-dehydroquinate dehydratase


(Mycobacterium tuberculosis)
BDBM50352030
PNG
(CHEMBL1823559)
Show SMILES O[C@@H]1C[C@@](O)(C=C([C@H]1O)c1cn(nn1)-c1ccccc1)C(O)=O
Show InChI InChI=1S/C15H15N3O5/c19-12-7-15(23,14(21)22)6-10(13(12)20)11-8-18(17-16-11)9-4-2-1-3-5-9/h1-6,8,12-13,19-20,23H,7H2,(H,21,22)/t12-,13-,15+/m1/s1
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39n/an/an/an/an/an/an/an/a



Universidad de Santiago de Compostela

Curated by ChEMBL


Assay Description
Competitive inhibition of Mycobacterium tuberculosis DHQ2


J Med Chem 54: 6063-84 (2011)

More data for this
Ligand-Target Pair
3-dehydroquinate dehydratase


(Mycobacterium tuberculosis)
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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40n/an/an/an/an/an/an/an/a



Universidad de Santiago de Compostela

Curated by ChEMBL


Assay Description
Competitive inhibition of Mycobacterium tuberculosis DHQ2


J Med Chem 54: 6063-84 (2011)

More data for this
Ligand-Target Pair
3-dehydroquinate dehydratase


(Mycobacterium tuberculosis)
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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42.5n/an/an/an/an/an/an/an/a



Universidad de Santiago de Compostela

Curated by ChEMBL


Assay Description
Competitive inhibition of Mycobacterium tuberculosis DHQ2


J Med Chem 54: 6063-84 (2011)

More data for this
Ligand-Target Pair
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/an/an/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)

More data for this
Ligand-Target Pair
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/an/an/a



Universidad de Santiago de Compostela

Curated by ChEMBL


Assay Description
Competitive inhibition of Mycobacterium tuberculosis DHQ2


J Med Chem 54: 6063-84 (2011)

More data for this
Ligand-Target Pair
3-dehydroquinate dehydratase


(Mycobacterium tuberculosis)
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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59n/an/an/an/an/an/an/an/a



Universidad de Santiago de Compostela

Curated by ChEMBL


Assay Description
Competitive inhibition of Mycobacterium tuberculosis DHQ2


J Med Chem 54: 6063-84 (2011)

More data for this
Ligand-Target Pair
3-dehydroquinate dehydratase


(Mycobacterium tuberculosis)
BDBM50352029
PNG
(CHEMBL1823558)
Show SMILES O[C@@H]1C[C@@](O)(C=C(\C=C\COc2ccc(F)cc2)[C@H]1O)C(O)=O
Show InChI InChI=1S/C16H17FO6/c17-11-3-5-12(6-4-11)23-7-1-2-10-8-16(22,15(20)21)9-13(18)14(10)19/h1-6,8,13-14,18-19,22H,7,9H2,(H,20,21)/b2-1+/t13-,14-,16+/m1/s1
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120n/an/an/an/an/an/an/an/a



Universidad de Santiago de Compostela

Curated by ChEMBL


Assay Description
Competitive inhibition of Mycobacterium tuberculosis DHQ2


J Med Chem 54: 6063-84 (2011)

More data for this
Ligand-Target Pair
3D
3D Structure (docked)
3-dehydroquinate dehydratase


(Mycobacterium tuberculosis)
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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188n/an/an/an/an/an/an/an/a



Universidad de Santiago de Compostela

Curated by ChEMBL


Assay Description
Competitive inhibition of Mycobacterium tuberculosis DHQ2


J Med Chem 54: 6063-84 (2011)

More data for this
Ligand-Target Pair
3-dehydroquinate dehydratase


(Mycobacterium tuberculosis)
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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235n/an/an/an/an/an/an/an/a



Universidad de Santiago de Compostela

Curated by ChEMBL


Assay Description
Competitive inhibition of Mycobacterium tuberculosis DHQ2


J Med Chem 54: 6063-84 (2011)

More data for this
Ligand-Target Pair
3-dehydroquinate dehydratase


(Mycobacterium tuberculosis)
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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250n/an/an/an/an/an/an/an/a



Universidad de Santiago de Compostela

Curated by ChEMBL


Assay Description
Competitive inhibition of Mycobacterium tuberculosis DHQ2


J Med Chem 54: 6063-84 (2011)

More data for this
Ligand-Target Pair
3-dehydroquinate dehydratase


(Mycobacterium tuberculosis)
BDBM50352028
PNG
(CHEMBL1823557)
Show SMILES O[C@@H]1C[C@@](O)(C=C([C@H]1O)c1cccs1)C(O)=O
Show InChI InChI=1S/C11H12O5S/c12-7-5-11(16,10(14)15)4-6(9(7)13)8-2-1-3-17-8/h1-4,7,9,12-13,16H,5H2,(H,14,15)/t7-,9-,11+/m1/s1
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250n/an/an/an/an/an/an/an/a



Universidad de Santiago de Compostela

Curated by ChEMBL


Assay Description
Competitive inhibition of Mycobacterium tuberculosis DHQ2


J Med Chem 54: 6063-84 (2011)

More data for this
Ligand-Target Pair
3-dehydroquinate dehydratase


(Mycobacterium tuberculosis)
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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440n/an/an/an/an/an/an/an/a



Universidad de Santiago de Compostela

Curated by ChEMBL


Assay Description
Competitive inhibition of Mycobacterium tuberculosis DHQ2


J Med Chem 54: 6063-84 (2011)

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/an/an/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)

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/an/an/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)

More data for this
Ligand-Target Pair
3-dehydroquinate dehydratase


(Mycobacterium tuberculosis)
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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870n/an/an/an/an/an/an/an/a



Universidad de Santiago de Compostela

Curated by ChEMBL


Assay Description
Competitive inhibition of Mycobacterium tuberculosis DHQ2


J Med Chem 54: 6063-84 (2011)

More data for this
Ligand-Target Pair
3-dehydroquinate dehydratase


(Mycobacterium tuberculosis)
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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1.10E+3n/an/an/an/an/an/an/an/a



Universidad de Santiago de Compostela

Curated by ChEMBL


Assay Description
Competitive inhibition of Mycobacterium tuberculosis DHQ2


J Med Chem 54: 6063-84 (2011)

More data for this
Ligand-Target Pair
3-dehydroquinate dehydratase


(Mycobacterium tuberculosis)
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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1.24E+3n/an/an/an/an/an/an/an/a



Universidad de Santiago de Compostela

Curated by ChEMBL


Assay Description
Competitive inhibition of Mycobacterium tuberculosis DHQ2


J Med Chem 54: 6063-84 (2011)

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/an/an/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)

More data for this
Ligand-Target Pair
3D
3D Structure (docked)
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/an/an/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)

More data for this
Ligand-Target Pair
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/an/an/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)

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/an/an/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)

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/an/an/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)

More data for this
Ligand-Target Pair
3-dehydroquinate dehydratase


(Mycobacterium tuberculosis)
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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5.10E+3n/an/an/an/an/an/an/an/a



Universidad de Santiago de Compostela

Curated by ChEMBL


Assay Description
Competitive inhibition of Mycobacterium tuberculosis DHQ2


J Med Chem 54: 6063-84 (2011)

More data for this
Ligand-Target Pair
3-dehydroquinate dehydratase


(Mycobacterium tuberculosis)
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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6.00E+3n/an/an/an/an/an/an/an/a



Universidad de Santiago de Compostela

Curated by ChEMBL


Assay Description
Competitive inhibition of Mycobacterium tuberculosis DHQ2


J Med Chem 54: 6063-84 (2011)

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/an/an/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)

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/an/an/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)

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/an/an/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)

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/an/an/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)

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/an/an/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)

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/an/an/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)

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/an/an/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)

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)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)