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Compile Data Set for Download or QSAR

Found 4 hits Enz. Inhib. hit(s) with Target = '3-dehydroquinate dehydratase' and Ligand = 'BDBM50170812'   
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


(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)
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


(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


(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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PubMed
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)