Detailed information for compound 48626

Basic information

Technical information
  • TDR Targets ID: 48626
  • Name: 2-ethylpropanedioate
  • MW: 130.099 | Formula: C5H6O4--
  • H donors: 0 H acceptors: 4 LogP: 1.71 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCC(C(=O)[O-])C(=O)[O-]
  • InChi: 1S/C5H8O4/c1-2-3(4(6)7)5(8)9/h3H,2H2,1H3,(H,6,7)(H,8,9)/p-2
  • InChiKey: UKFXDFUAPNAMPJ-UHFFFAOYSA-L  


Substructure search Similarity search

Network

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Synonyms

  • 2-ethylmalonate
  • ethylmalonic acid
  • ZINC00388046

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus granulosus protein kinase c epsilon type 0.0034 0.028 0.0272
Schistosoma mansoni dCTP deaminase 0.0026 0.0131 0.029
Echinococcus granulosus Protein kinase C brain isozyme 0.0034 0.028 0.0272
Trichomonas vaginalis AGC family protein kinase 0.002 0.0008 0.0008
Schistosoma mansoni deoxycytidylate deaminase 0.0026 0.0131 0.029
Schistosoma mansoni cytidine/deoxycytidylate deaminase-related 0.0026 0.0131 0.029
Brugia malayi dCMP deaminase 0.0026 0.0131 0.0123
Giardia lamblia Cytidine deaminase 0.0535 1 1
Trypanosoma brucei tRNA-sepcific adenosine deaminase 0.0026 0.0131 0.0123
Plasmodium falciparum cytidine and deoxycytidylate deaminase, putative 0.0026 0.0131 0.5
Echinococcus granulosus protein kinase c iota type 0.0225 0.398 0.3975
Echinococcus multilocularis Protein kinase C, brain isozyme 0.0034 0.028 0.0272
Echinococcus granulosus tRNA specific adenosine deaminase 2 0.0026 0.0131 0.0123
Loa Loa (eye worm) RNA binding protein 0.0069 0.0968 0.2481
Mycobacterium tuberculosis Probable cytidine deaminase Cdd (cytidine aminohydrolase) (cytidine nucleoside deaminase) 0.0535 1 1
Echinococcus multilocularis tRNA specific adenosine deaminase 2 0.0026 0.0131 0.0123
Wolbachia endosymbiont of Brugia malayi pyrimidine deaminase and reductase 0.0026 0.0131 0.5
Echinococcus granulosus deoxycytidylate deaminase 0.0026 0.0131 0.0123
Trichomonas vaginalis AGC family protein kinase 0.002 0.0008 0.0008
Onchocerca volvulus 0.0535 1 1
Schistosoma mansoni tar DNA-binding protein 0.0069 0.0968 0.2262
Entamoeba histolytica cytidine deaminase, putative 0.0535 1 1
Plasmodium falciparum cytidine deaminase, putative 0.0026 0.0131 0.5
Echinococcus multilocularis cytidine deaminase 0.0535 1 1
Trichomonas vaginalis AGC family protein kinase 0.002 0.0008 0.0008
Trypanosoma brucei tRNA-specific adenosine deaminase 0.0026 0.0131 0.0123
Schistosoma mansoni serine/threonine protein kinase 0.0034 0.028 0.0639
Brugia malayi protein kinase C3,putative 0.0205 0.3605 0.3599
Schistosoma mansoni serine/threonine protein kinase 0.0034 0.028 0.0639
Echinococcus multilocularis protein kinase c epsilon type 0.0034 0.028 0.0272
Schistosoma mansoni serine/threonine protein kinase 0.0034 0.028 0.0639
Trichomonas vaginalis riboflavin-specific deaminase, putative 0.0026 0.0131 0.0131
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0069 0.0968 0.2481
Treponema pallidum deoxycytidylate deaminase 0.0026 0.0131 0.5
Trypanosoma brucei cytidine deaminase 0.0535 1 1
Echinococcus granulosus cytidine deaminase 0.0535 1 1
Trichomonas vaginalis cytidine deaminase, putative 0.0535 1 1
Loa Loa (eye worm) TAR-binding protein 0.0069 0.0968 0.2481
Brugia malayi RNA recognition motif domain containing protein 0.0069 0.0968 0.0961
Onchocerca volvulus 0.0535 1 1
Echinococcus granulosus cytidine and deoxycytidylate deaminase 0.0026 0.0131 0.0123
Trichomonas vaginalis AGC family protein kinase 0.002 0.0008 0.0008
Trichomonas vaginalis AGC family protein kinase 0.002 0.0008 0.0008
Leishmania major cytidine deaminase-like protein 0.0535 1 1
Trypanosoma cruzi cytidine deaminase-like protein, putative 0.0535 1 1
Toxoplasma gondii cytidine and deoxycytidylate deaminase zinc-binding region domain-containing protein 0.0535 1 1
Chlamydia trachomatis bifunctional diaminohydroxyphosphoribosylaminopyrimidine deaminase/5-amino-6-(5-phosphoribosylamino) uracil reductase 0.0026 0.0131 0.5
Schistosoma mansoni cytidine/deoxycytidylate deaminase-related 0.0026 0.0131 0.029
Schistosoma mansoni tar DNA-binding protein 0.0069 0.0968 0.2262
Trichomonas vaginalis AGC family protein kinase 0.002 0.0008 0.0008
Brugia malayi tRNA-specific adenosine deaminase 2 0.0026 0.0131 0.0123
Mycobacterium ulcerans cytidine deaminase 0.0535 1 1
Schistosoma mansoni tar DNA-binding protein 0.0069 0.0968 0.2262
Plasmodium vivax cytidine and deoxycytidylate deaminase, putative 0.0026 0.0131 0.5
Trichomonas vaginalis AGC family protein kinase 0.002 0.0008 0.0008
Brugia malayi RNA binding protein 0.0069 0.0968 0.0961
Loa Loa (eye worm) AGC/PKC/IOTA protein kinase 0.0219 0.3876 1
Echinococcus multilocularis cytidine and deoxycytidylate deaminase 0.0026 0.0131 0.0123
Loa Loa (eye worm) tRNA-specific adenosine deaminase 2 0.0026 0.0131 0.0318
Entamoeba histolytica cytidine/deoxycytidylate deaminase family protein 0.0026 0.0131 0.0123
Entamoeba histolytica hypothetical protein, conserved 0.0026 0.0131 0.0123
Brugia malayi protein kinase C II. 0.0034 0.028 0.0272
Echinococcus multilocularis protein kinase c iota type 0.0225 0.398 0.3975
Toxoplasma gondii cytidine and deoxycytidylate deaminase zinc-binding region domain-containing protein 0.0026 0.0131 0.0123
Toxoplasma gondii CMP/dCMP deaminase, zinc-binding, putative 0.0026 0.0131 0.0123
Trichomonas vaginalis cytidine deaminase, putative 0.0535 1 1
Trichomonas vaginalis AGC family protein kinase 0.002 0.0008 0.0008
Loa Loa (eye worm) hypothetical protein 0.0026 0.0131 0.0318
Toxoplasma gondii cytidine and deoxycytidylate deaminase zinc-binding region domain-containing protein 0.0026 0.0131 0.0123
Schistosoma mansoni tar DNA-binding protein 0.0069 0.0968 0.2262
Trypanosoma cruzi cytidine deaminase-like protein 0.0535 1 1
Trichomonas vaginalis AGC family protein kinase 0.002 0.0008 0.0008
Loa Loa (eye worm) AGC/PKC/ETA protein kinase 0.0034 0.028 0.0701
Echinococcus multilocularis deoxycytidylate deaminase 0.0026 0.0131 0.0123
Mycobacterium leprae PROBABLE CYTIDINE DEAMINASE CDD (CYTIDINE AMINOHYDROLASE) (CYTIDINE NUCLEOSIDE DEAMINASE) 0.0535 1 1
Schistosoma mansoni atypical protein kinase C 0.0239 0.4252 1
Trichomonas vaginalis AGC family protein kinase 0.002 0.0008 0.0008
Trichomonas vaginalis AGC family protein kinase 0.002 0.0008 0.0008
Loa Loa (eye worm) dCMP deaminase 0.0026 0.0131 0.0318
Echinococcus multilocularis tar DNA binding protein 0.0069 0.0968 0.0961
Brugia malayi Cytidine and deoxycytidylate deaminase zinc-binding region family protein 0.0026 0.0131 0.0123
Echinococcus granulosus tar DNA binding protein 0.0069 0.0968 0.0961
Schistosoma mansoni tar DNA-binding protein 0.0069 0.0968 0.2262
Brugia malayi TAR-binding protein 0.0069 0.0968 0.0961

Activities

Activity type Activity value Assay description Source Reference
Protein interaction energy (binding) NT 86.68 kCal M-1 Protein interaction energy of the compound was determined by using binding affinity towards human L-xylulose reductase enzyme ChEMBL. 12668014

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.
 
In any case, if you have information about papers containing relevant validation data for this target, please log in using your TDR Targets username and password and send them to us using the corresponding form in this page (only visible to registered users) or contact us.

External resources for this compound

Bibliographic References

1 literature reference was collected for this gene.

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