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Compile Data Set for Download or QSAR

Marvin 2D Structure

Wt: 167.1
BDBM26116
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Wt: 174.1
BDBM50160721
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Wt: 183.1
BDBM50229870
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Wt: 222.1
BDBM50411596
Wt: 280.2
BDBM50411597

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

Found 15 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
Glutamate-NMDA


(RAT)
BDBM26116
PNG
(CHEMBL284104 | Dipicolinate | pyridine carboxylate...)
Show SMILES OC(=O)c1cccc(n1)C(O)=O
Show InChI InChI=1S/C7H5NO4/c9-6(10)4-2-1-3-5(8-4)7(11)12/h1-3H,(H,9,10)(H,11,12)
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>1.00E+4n/an/an/an/an/an/an/an/a



CIBA-GEIGY Corporation

Curated by PDSP Ki Database




Br J Pharmacol 95: 932-8 (1988)


BindingDB Entry DOI: 10.7270/Q2Z036NF
More data for this
Ligand-Target Pair
Glutamate-NMDA


(RAT)
BDBM26116
PNG
(CHEMBL284104 | Dipicolinate | pyridine carboxylate...)
Show SMILES OC(=O)c1cccc(n1)C(O)=O
Show InChI InChI=1S/C7H5NO4/c9-6(10)4-2-1-3-5(8-4)7(11)12/h1-3H,(H,9,10)(H,11,12)
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>1.00E+4n/an/an/an/an/an/an/an/a



CIBA-GEIGY Corporation

Curated by PDSP Ki Database




Br J Pharmacol 95: 932-8 (1988)


BindingDB Entry DOI: 10.7270/Q2Z036NF
More data for this
Ligand-Target Pair
4-hydroxy-2-oxoglutarate aldolase, mitochondrial


(Homo sapiens)
BDBM50229870
PNG
(4-oxo-1,4-dihydropyridine-2,6-dicarboxylic acid | ...)
Show SMILES OC(=O)c1cc(O)cc(n1)C(O)=O
Show InChI InChI=1S/C7H5NO5/c9-3-1-4(6(10)11)8-5(2-3)7(12)13/h1-2H,(H,8,9)(H,10,11)(H,12,13)
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1.70E+5n/an/an/an/an/an/an/an/a



University of Melbourne

Curated by ChEMBL


Assay Description
Inhibition of dihydrodipicolinate synthase


Bioorg Med Chem Lett 18: 460-3 (2008)


Article DOI: 10.1016/j.bmcl.2007.11.108
BindingDB Entry DOI: 10.7270/Q2QZ29QP
More data for this
Ligand-Target Pair
Dihydrodipicolinate synthase


(Escherichia coli (strain K12))
BDBM50160721
PNG
(2-Oxo-heptanedioic acid | 2-oxoheptanedioic acid |...)
Show SMILES OC(=O)CCCCC(=O)C(O)=O
Show InChI InChI=1S/C7H10O5/c8-5(7(11)12)3-1-2-4-6(9)10/h1-4H2,(H,9,10)(H,11,12)
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1.70E+5n/an/an/an/an/an/an/an/a



University of Melbourne

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli DHDPS


Bioorg Med Chem 16: 9975-83 (2008)


Article DOI: 10.1016/j.bmc.2008.10.026
BindingDB Entry DOI: 10.7270/Q2FN1748
More data for this
Ligand-Target Pair
4-hydroxy-2-oxoglutarate aldolase, mitochondrial


(Homo sapiens)
BDBM50160721
PNG
(2-Oxo-heptanedioic acid | 2-oxoheptanedioic acid |...)
Show SMILES OC(=O)CCCCC(=O)C(O)=O
Show InChI InChI=1S/C7H10O5/c8-5(7(11)12)3-1-2-4-6(9)10/h1-4H2,(H,9,10)(H,11,12)
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1.70E+5n/an/an/an/an/an/an/an/a



University of Melbourne

Curated by ChEMBL


Assay Description
Inhibition of dihydrodipicolinate synthase


Bioorg Med Chem Lett 18: 460-3 (2008)


Article DOI: 10.1016/j.bmcl.2007.11.108
BindingDB Entry DOI: 10.7270/Q2QZ29QP
More data for this
Ligand-Target Pair
Dihydrodipicolinate synthase


(Escherichia coli (strain K12))
BDBM50160721
PNG
(2-Oxo-heptanedioic acid | 2-oxoheptanedioic acid |...)
Show SMILES OC(=O)CCCCC(=O)C(O)=O
Show InChI InChI=1S/C7H10O5/c8-5(7(11)12)3-1-2-4-6(9)10/h1-4H2,(H,9,10)(H,11,12)
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1.70E+5n/an/an/an/an/an/an/an/a



University of Sydney

Curated by ChEMBL


Assay Description
Binding affinity for Escherichia coli dihydrodipicolinate synthase


Bioorg Med Chem Lett 15: 995-8 (2005)


Article DOI: 10.1016/j.bmcl.2004.12.043
BindingDB Entry DOI: 10.7270/Q26M36BS
More data for this
Ligand-Target Pair
4-hydroxy-2-oxoglutarate aldolase, mitochondrial


(Homo sapiens)
BDBM50411597
PNG
(CHEMBL403480)
Show SMILES COC(=O)C(N=O)c1cccc(c1)C(N=O)C(=O)OC
Show InChI InChI=1S/C12H12N2O6/c1-19-11(15)9(13-17)7-4-3-5-8(6-7)10(14-18)12(16)20-2/h3-6,9-10H,1-2H3
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3.30E+5n/an/an/an/an/an/an/an/a



University of Melbourne

Curated by ChEMBL


Assay Description
Inhibition of dihydrodipicolinate synthase


Bioorg Med Chem Lett 18: 460-3 (2008)


Article DOI: 10.1016/j.bmcl.2007.11.108
BindingDB Entry DOI: 10.7270/Q2QZ29QP
More data for this
Ligand-Target Pair
4-hydroxy-2-oxoglutarate aldolase, mitochondrial


(Homo sapiens)
BDBM50411596
PNG
(CHEMBL253062)
Show SMILES OC(=O)C(=O)c1cccc(c1)C(=O)C(O)=O
Show InChI InChI=1S/C10H6O6/c11-7(9(13)14)5-2-1-3-6(4-5)8(12)10(15)16/h1-4H,(H,13,14)(H,15,16)
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2.96E+6n/an/an/an/an/an/an/an/a



University of Melbourne

Curated by ChEMBL


Assay Description
Inhibition of dihydrodipicolinate synthase


Bioorg Med Chem Lett 18: 460-3 (2008)


Article DOI: 10.1016/j.bmcl.2007.11.108
BindingDB Entry DOI: 10.7270/Q2QZ29QP
More data for this
Ligand-Target Pair
4-hydroxy-2-oxoglutarate aldolase, mitochondrial


(Homo sapiens)
BDBM26116
PNG
(CHEMBL284104 | Dipicolinate | pyridine carboxylate...)
Show SMILES OC(=O)c1cccc(n1)C(O)=O
Show InChI InChI=1S/C7H5NO4/c9-6(10)4-2-1-3-5(8-4)7(11)12/h1-3H,(H,9,10)(H,11,12)
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1.10E+7n/an/an/an/an/an/an/an/a



University of Melbourne

Curated by ChEMBL


Assay Description
Inhibition of dihydrodipicolinate synthase


Bioorg Med Chem Lett 18: 460-3 (2008)


Article DOI: 10.1016/j.bmcl.2007.11.108
BindingDB Entry DOI: 10.7270/Q2QZ29QP
More data for this
Ligand-Target Pair
Beta-lactamase L1


(Stenotrophomonas maltophilia)
BDBM26116
PNG
(CHEMBL284104 | Dipicolinate | pyridine carboxylate...)
Show SMILES OC(=O)c1cccc(n1)C(O)=O
Show InChI InChI=1S/C7H5NO4/c9-6(10)4-2-1-3-5(8-4)7(11)12/h1-3H,(H,9,10)(H,11,12)
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n/an/a 7.80E+3n/an/an/an/an/an/a



Southern Methodist University

Curated by ChEMBL


Assay Description
Inhibition of class B (BCII) metallo-beta-lactamase representative enzyme


Bioorg Med Chem Lett 14: 1299-304 (2004)


Article DOI: 10.1016/j.bmcl.2003.12.037
BindingDB Entry DOI: 10.7270/Q22Z14ZG
More data for this
Ligand-Target Pair
Beta-lactamase 2


(Homo sapiens)
BDBM26116
PNG
(CHEMBL284104 | Dipicolinate | pyridine carboxylate...)
Show SMILES OC(=O)c1cccc(n1)C(O)=O
Show InChI InChI=1S/C7H5NO4/c9-6(10)4-2-1-3-5(8-4)7(11)12/h1-3H,(H,9,10)(H,11,12)
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n/an/a 2.18E+4n/an/an/an/an/an/a



Southern Methodist University

Curated by ChEMBL


Assay Description
Inhibition of class B (BCII) metallo-beta-lactamase representative enzyme


Bioorg Med Chem Lett 14: 1299-304 (2004)


Article DOI: 10.1016/j.bmcl.2003.12.037
BindingDB Entry DOI: 10.7270/Q22Z14ZG
More data for this
Ligand-Target Pair
Beta-lactamase VIM-1


(Pseudomonas aeruginosa)
BDBM26116
PNG
(CHEMBL284104 | Dipicolinate | pyridine carboxylate...)
Show SMILES OC(=O)c1cccc(n1)C(O)=O
Show InChI InChI=1S/C7H5NO4/c9-6(10)4-2-1-3-5(8-4)7(11)12/h1-3H,(H,9,10)(H,11,12)
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n/an/a 4.16E+4n/an/an/an/an/an/a



Hospital Son Dureta

Curated by ChEMBL


Assay Description
Inhibition of Pseudomonas aeruginosa VIM-1 beta-lactamase after 10 mins


Antimicrob Agents Chemother 52: 3589-96 (2008)


Article DOI: 10.1128/AAC.00465-08
BindingDB Entry DOI: 10.7270/Q2JQ1186
More data for this
Ligand-Target Pair
Class B carbapenemase VIM-13


(Pseudomonas aeruginosa)
BDBM26116
PNG
(CHEMBL284104 | Dipicolinate | pyridine carboxylate...)
Show SMILES OC(=O)c1cccc(n1)C(O)=O
Show InChI InChI=1S/C7H5NO4/c9-6(10)4-2-1-3-5(8-4)7(11)12/h1-3H,(H,9,10)(H,11,12)
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n/an/a 4.80E+4n/an/an/an/an/an/a



Hospital Son Dureta

Curated by ChEMBL


Assay Description
Inhibition of Pseudomonas aeruginosa VIM-13 beta-lactamase after 10 mins


Antimicrob Agents Chemother 52: 3589-96 (2008)


Article DOI: 10.1128/AAC.00465-08
BindingDB Entry DOI: 10.7270/Q2JQ1186
More data for this
Ligand-Target Pair
Histone Lysine Demethylase


(Homo sapiens (human))
BDBM26116
PNG
(CHEMBL284104 | Dipicolinate | pyridine carboxylate...)
Show SMILES OC(=O)c1cccc(n1)C(O)=O
Show InChI InChI=1S/C7H5NO4/c9-6(10)4-2-1-3-5(8-4)7(11)12/h1-3H,(H,9,10)(H,11,12)
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n/an/a 1.20E+5n/an/an/an/a7.537



University of Oxford



Assay Description
A coupled-assay for JMJD2E activity employing formaldehyde dehydrogenase (FDH) from Pseudomonas putida was developed. Formaldehyde release by demethy...


J Med Chem 51: 7053-6 (2008)


Article DOI: 10.1021/jm800936s
BindingDB Entry DOI: 10.7270/Q2959FV4
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Dihydrodipicolinate synthase


(Streptomyces coelicolor)
BDBM26116
PNG
(CHEMBL284104 | Dipicolinate | pyridine carboxylate...)
Show SMILES OC(=O)c1cccc(n1)C(O)=O
Show InChI InChI=1S/C7H5NO4/c9-6(10)4-2-1-3-5(8-4)7(11)12/h1-3H,(H,9,10)(H,11,12)
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n/an/a 4.00E+5n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro inhibibition of dihydrodipicolinic acid synthase.


Bioorg Med Chem Lett 4: 2267-2272 (1994)


Article DOI: 10.1016/0960-894X(94)85023-2
BindingDB Entry DOI: 10.7270/Q29C6ZM4
More data for this
Ligand-Target Pair