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Compile Data Set for Download or QSAR

Marvin 2D Structure

Wt: 192.1
BDBM14672
Purchase
Wt: 264.2
BDBM50137057
Wt: 264.2
BDBM50137067
Wt: 282.2
BDBM50137068
Wt: 174.1
BDBM50170812
Wt: 192.1
BDBM50170813
Wt: 240.2
BDBM50170814
Wt: 251.2
BDBM50170800
Wt: 268.2
BDBM50170802
Wt: 268.2
BDBM50170803
Wt: 256.2
BDBM50170804
Wt: 250.2
BDBM50170808
Wt: 205.1
BDBM50170810
Wt: 266.2
BDBM50170811
Wt: 256.2
BDBM50352028
Displayed 1 to 15 (of 54 total )  |  Next  |  Last  >>

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB (change energy unit to kcal/mol)

Found 25 hits in this display   
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)
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)


Article DOI: 10.1021/jm2006063
BindingDB Entry DOI: 10.7270/Q2XS5VSG
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)
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)
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)
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)
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)
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


(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)
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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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


(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


(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
Beta-lactamase


(Bacillus licheniformis)
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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4.90E+5n/an/an/an/an/an/a5.0n/a



Universit£ Catholique de Louvain

Curated by ChEMBL


Assay Description
Inhibition of Bacillus licheniformis BS3 beta-lactamase at pH 5


Bioorg Med Chem Lett 19: 3593-7 (2009)


Article DOI: 10.1016/j.bmcl.2009.04.149
BindingDB Entry DOI: 10.7270/Q2W9597J
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
perilipin-1


(Homo sapiens)
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/a 3.71E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay




PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2CV4GBF
More data for this
Ligand-Target Pair
perilipin-5


(Homo sapiens)
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/a 5.63E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay




PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q24B2ZW9
More data for this
Ligand-Target Pair
Hepatocyte nuclear factor 4-alpha


(Homo sapiens)
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/a>3.99E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay




PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2736PH3
More data for this
Ligand-Target Pair
Alpha-ketoglutarate-dependent dioxygenase FTO


(Homo sapiens)
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/a 3.00E+5n/an/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Inhibition of human hexahistidine-tagged full-length FTO expressed in Escherichia coli BL21 (DE3) using 3-methylthymidine as substrate assessed as in...


J Med Chem 56: 3680-8 (2013)


Article DOI: 10.1021/jm400193d
BindingDB Entry DOI: 10.7270/Q21V5GBQ
More data for this
Ligand-Target Pair
Src


(Homo sapiens (human))
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/a>4.00E+7n/an/an/an/a7.422



Aventis Pharma



Assay Description
SPA uses 125I as energy donor and scintillant-coated beads as energy acceptor. The labeled ligand is captured by the biotinylated Src-SH2 protein imm...


J Med Chem 46: 5184-95 (2003)


Article DOI: 10.1021/jm020970s
BindingDB Entry DOI: 10.7270/Q2XW4H14
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


(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


(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
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)