Detailed information for compound 171418

Basic information

Technical information
  • TDR Targets ID: 171418
  • Name: (2S)-2-[[(2S)-2-amino-4-hydroxy-4-oxobutanoyl ]amino]pentanedioic acid
  • MW: 262.217 | Formula: C9H14N2O7
  • H donors: 5 H acceptors: 7 LogP: -4.63 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC(=O)CC[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)O)N
  • InChi: 1S/C9H14N2O7/c10-4(3-7(14)15)8(16)11-5(9(17)18)1-2-6(12)13/h4-5H,1-3,10H2,(H,11,16)(H,12,13)(H,14,15)(H,17,18)/t4-,5-/m0/s1
  • InChiKey: CKAJHWFHHFSCDT-WHFBIAKZSA-N  


Substructure search Similarity search

Network

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Synonyms

  • (2S)-2-[[(2S)-2-amino-4-hydroxy-4-oxo-butanoyl]amino]pentanedioic acid
  • (2S)-2-[[(2S)-2-amino-4-hydroxy-1,4-dioxobutyl]amino]pentanedioic acid
  • (2S)-2-[[(2S)-2-azanyl-4-hydroxy-4-oxo-butanoyl]amino]pentanedioic acid
  • (2S)-2-[[(2S)-2-amino-4-hydroxy-4-keto-butanoyl]amino]glutaric acid
  • aspartylglutamate
  • 3106-84-1
  • 6157-06-8
  • Asp-glu
  • L-Glutamic acid, N-L-alpha-aspartyl-
  • AIDS-071536
  • AIDS071536
  • NH2-Asp-Glu-COOH

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Rattus norvegicus Glutamate carboxypeptidase II Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum ko:K01301 glutamate carboxypeptidase II [EC3.4.17.21], putative Get druggable targets OG5_128101 All targets in OG5_128101
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128101 All targets in OG5_128101
Schistosoma mansoni NAALADASE L peptidase (M28 family) Get druggable targets OG5_128101 All targets in OG5_128101
Echinococcus multilocularis n acetylated alpha linked acidic dipeptidase 2 Get druggable targets OG5_128101 All targets in OG5_128101
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128101 All targets in OG5_128101
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128101 All targets in OG5_128101
Candida albicans hypothetical protein Get druggable targets OG5_128101 All targets in OG5_128101
Candida albicans similar to transferrin receptor Get druggable targets OG5_128101 All targets in OG5_128101
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Candida albicans similar to secretory protein Ssp134p Glutamate carboxypeptidase II   752 aa 717 aa 23.4 %
Candida albicans similar to secretory protein Ssp134p Glutamate carboxypeptidase II   752 aa 717 aa 23.4 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Brugia malayi Isocitrate dehydrogenase 0.1153 1 1
Schistosoma mansoni isocitrate dehydrogenase 0.014 0.0647 0.0647
Mycobacterium tuberculosis Probable 3-isopropylmalate dehydrogenase LeuB (beta-IPM dehydrogenase) (IMDH) (3-IPM-DH) 0.014 0.0647 0.0647
Echinococcus granulosus NADP dependent isocitrate dehydrogenase 0.1153 1 1
Brugia malayi Isocitrate dehydrogenase subunit gamma, mitochondrial precursor 0.014 0.0647 0.0621
Plasmodium falciparum isocitrate dehydrogenase [NADP], mitochondrial 0.1153 1 0.5
Wolbachia endosymbiont of Brugia malayi isocitrate dehydrogenase 0.014 0.0647 0.5
Echinococcus multilocularis isocitrate dehydrogenase (NAD+) 0.014 0.0647 0.0647
Loa Loa (eye worm) hypothetical protein 0.0152 0.0758 0.0732
Echinococcus granulosus neuropeptide receptor A26 0.0533 0.4274 0.4274
Loa Loa (eye worm) hypothetical protein 0.0167 0.0895 0.087
Schistosoma mansoni tar DNA-binding protein 0.0073 0.0028 0.0028
Mycobacterium ulcerans 3-isopropylmalate dehydrogenase 0.014 0.0647 1
Echinococcus granulosus isocitrate dehydrogenase NAD subunit 0.014 0.0647 0.0647
Loa Loa (eye worm) hypothetical protein 0.0111 0.0377 0.035
Mycobacterium leprae PROBABLE 3-ISOPROPYLMALATE DEHYDROGENASE LEUB (BETA-IPM DEHYDROGENASE) (IMDH) (3-IPM-DH) 0.014 0.0647 0.5
Echinococcus multilocularis neuropeptide s receptor 0.0533 0.4274 0.4274
Brugia malayi isocitrate dehydrogenase [NAD] subunit alpha, mitochondrial 0.014 0.0647 0.0621
Trypanosoma brucei isocitrate dehydrogenase, putative 0.1153 1 0.5
Trypanosoma cruzi isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.1153 1 0.5
Loa Loa (eye worm) isocitrate dehydrogenase gamma subunit 0.014 0.0647 0.0621
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) 0.1153 1 1
Schistosoma mansoni Isocitrate dehydrogenase [NAD] subunit gamma mitochondrial 0.014 0.0647 0.0647
Schistosoma mansoni tar DNA-binding protein 0.0073 0.0028 0.0028
Schistosoma mansoni tar DNA-binding protein 0.0073 0.0028 0.0028
Mycobacterium tuberculosis Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP) 0.1153 1 1
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.1153 1 1
Toxoplasma gondii isocitrate dehydrogenase 0.1153 1 1
Schistosoma mansoni unc-13 (munc13) 0.014 0.0647 0.0647
Echinococcus granulosus neuropeptide s receptor 0.0533 0.4274 0.4274
Echinococcus granulosus isocitrate dehydrogenase NAD 0.014 0.0647 0.0647
Echinococcus multilocularis n acetylated alpha linked acidic dipeptidase 2 0.0163 0.0859 0.0859
Echinococcus granulosus tar DNA binding protein 0.0073 0.0028 0.0028
Loa Loa (eye worm) isocitrate dehydrogenase 0.1153 1 1
Echinococcus multilocularis neuropeptide receptor A26 0.0533 0.4274 0.4274
Trichomonas vaginalis isocitrate dehydrogenase, putative 0.014 0.0647 0.5
Echinococcus multilocularis isocitrate dehydrogenase 0.1153 1 1
Leishmania major isocitrate dehydrogenase, putative 0.014 0.0647 0.0647
Loa Loa (eye worm) hypothetical protein 0.014 0.0647 0.0621
Toxoplasma gondii isocitrate dehydrogenase 0.1153 1 1
Trypanosoma brucei isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.1153 1 0.5
Plasmodium vivax isocitrate dehydrogenase [NADP], mitochondrial, putative 0.1153 1 0.5
Brugia malayi Probable isocitrate dehydrogenase 0.014 0.0647 0.0621
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.1153 1 1
Schistosoma mansoni NAALADASE L peptidase (M28 family) 0.0107 0.034 0.034
Schistosoma mansoni NADP-specific isocitrate dehydrogenase 0.1153 1 1
Schistosoma mansoni tar DNA-binding protein 0.0073 0.0028 0.0028
Schistosoma mansoni tar DNA-binding protein 0.0073 0.0028 0.0028
Entamoeba histolytica tartrate dehydrogenase, putative 0.014 0.0647 0.5
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.1153 1 1
Brugia malayi Probable isocitrate dehydrogenase 0.014 0.0647 0.0621
Echinococcus multilocularis isocitrate dehydrogenase (NAD) subunit 0.014 0.0647 0.0647
Trypanosoma cruzi isocitrate dehydrogenase, putative 0.1153 1 0.5
Echinococcus multilocularis tar DNA binding protein 0.0073 0.0028 0.0028
Leishmania major isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.1153 1 1
Brugia malayi isocitrate dehydrogenase [NAD] subunit beta, mitochondrial 0.014 0.0647 0.0621

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 2.4 uM Inhibitory activity of the compound against expressed rat Glutamate carboxypeptidase IIusing a substrate concentration of 5 microM ChEMBL. 11462970
IC50 (binding) = 2.4 uM Inhibitory activity of the compound against expressed rat Glutamate carboxypeptidase IIusing a substrate concentration of 5 microM ChEMBL. 11462970

Phenotypes

Whole-cell/tissue/organism interactions

We have no records of whole-cell/tissue assays done with this compound What does this mean?

Many chemical entities in TDR Targets come from high-throughput screenings with whole cells or tissue samples, and not all assayed compounds have been tested against a single a single target protein, probably because they get ruled out during screening process. Even if these compounds may have not been of interest in the original screening, they may come as interesting leads for other screening assays. Furthermore, we may be able to propose drug-target associations using chemical similarities and network patterns.

Annotated phenotypes:

We have no manually annotated phenotypes for this drug. What does this mean? / Care to help?
In TDR Targets, information about phenotypes that are caused by drugs, or by genetic manipulation of cells (e.g. gene knockouts or knockdowns) is manually curated from the literature. These descriptions help to describe the potential of the target for drug development. If no information is available for this gene or if the information is incomplete, this may mean that i) the papers containing this information either appeared after the curation effort for this organism was carried out or they were inadvertently missed by curators; or that ii) the curation effort for this organism has not yet started.
 
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External resources for this compound

Bibliographic References

1 literature reference was collected for this gene.

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