Detailed information for compound 134783

Basic information

Technical information
  • TDR Targets ID: 134783
  • Name: (4S)-2-[(3S)-3-amino-4-hydroxy-4-oxobutyl]-4, 5-dihydro-1,3-oxazole-4-carboxylic acid
  • MW: 216.191 | Formula: C8H12N2O5
  • H donors: 3 H acceptors: 4 LogP: -3.7 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: N[C@H](C(=O)O)CCC1=N[C@@H](CO1)C(=O)O
  • InChi: 1S/C8H12N2O5/c9-4(7(11)12)1-2-6-10-5(3-15-6)8(13)14/h4-5H,1-3,9H2,(H,11,12)(H,13,14)/t4-,5-/m0/s1
  • InChiKey: MJYZSLXAKWBUOE-WHFBIAKZSA-N  


Substructure search Similarity search

Network

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Synonyms

  • (4S)-2-[(3S)-3-amino-4-hydroxy-4-oxo-butyl]-4,5-dihydrooxazole-4-carboxylic acid
  • (4S)-2-[(3S)-3-amino-4-hydroxy-4-oxobutyl]-4,5-dihydrooxazole-4-carboxylic acid
  • (4S)-2-[(3S)-3-azanyl-4-hydroxy-4-oxo-butyl]-4,5-dihydro-1,3-oxazole-4-carboxylic acid
  • (4S)-2-[(3S)-3-amino-4-hydroxy-4-keto-butyl]-2-oxazoline-4-carboxylic acid
  • (4S)-2-[(3S)-3-amino-4-hydroxy-4-keto-butyl]-4,5-dihydrooxazole-4-carboxylic acid
  • (4S)-2-[(3S)-3-amino-4-hydroxy-4-oxo-butyl]-4,5-dihydro-1,3-oxazole-4-carboxylic acid

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Rattus norvegicus Glutamate receptor ionotropic, kainate Starlite/ChEMBL References
Rattus norvegicus Glutamate NMDA receptor Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 Glutamate receptor ionotropic, kainate   956 aa 823 aa 37.9 %
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 Glutamate receptor ionotropic, kainate   956 aa 868 aa 37.8 %
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 Glutamate receptor ionotropic, kainate   956 aa 823 aa 37.5 %
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 Glutamate receptor ionotropic, kainate   956 aa 780 aa 35.6 %
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 Glutamate receptor ionotropic, kainate   956 aa 780 aa 36.0 %
Drosophila melanogaster Glutamate receptor IA Glutamate receptor ionotropic, kainate   956 aa 767 aa 33.4 %
Echinococcus multilocularis glutamate receptor, ionotrophic, AMPA 3 Glutamate receptor ionotropic, kainate   956 aa 846 aa 26.4 %
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 Glutamate receptor ionotropic, kainate   956 aa 872 aa 38.0 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus granulosus glutamate receptor ionotrophic AMPA 3 0.0062 1 1
Echinococcus granulosus glutamate NMDA receptor subunit 0.0049 0.4874 0.4874
Echinococcus multilocularis glutamate receptor, ionotrophic, AMPA 3 0.0062 1 1
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.0062 1 1
Loa Loa (eye worm) glutamate receptor 2 0.0049 0.4874 0.5
Brugia malayi Glutamate receptor 1 precursor 0.0049 0.4874 0.5
Echinococcus multilocularis nmda type glutamate receptor 0.0047 0.3846 0.3846
Echinococcus multilocularis glutamate receptor 2 0.0062 1 1
Brugia malayi Glutamate receptor 2 precursor 0.0049 0.4874 0.5
Loa Loa (eye worm) glutamate receptor 1 0.0049 0.4874 0.5
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 3 0.0047 0.3846 0.3846
Schistosoma mansoni glutamate receptor NMDA 0.0062 1 1
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.0062 1 1
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0062 1 1
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0062 1 1
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0062 1 1
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.0062 1 1
Echinococcus multilocularis glutamate (NMDA) receptor subunit 0.0049 0.4874 0.4874
Echinococcus granulosus nmda type glutamate receptor 0.0047 0.3846 0.3846
Echinococcus multilocularis glutamate receptor 2 0.0049 0.4874 0.4874

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 9 uM Binding affinity towards NMDA receptor by displacement of [3H]-CGP-39,653 radioligand. ChEMBL. 11472204
Ki (binding) = 9 uM Binding affinity towards NMDA receptor by displacement of [3H]-CGP-39,653 radioligand. ChEMBL. 11472204
Ki (binding) = 14 uM Binding affinity towards Ionotropic glutamate receptor kainate by displacement of [3H]-kainic acid radioligand ChEMBL. 11472204
Ki (binding) = 14 uM Binding affinity towards Ionotropic glutamate receptor kainate by displacement of [3H]-kainic acid radioligand ChEMBL. 11472204
Ki (binding) = 103 uM Binding affinity towards AMPA receptor by displacement of [3H]-AMPA radioligand ChEMBL. 11472204
Ki (binding) = 103 uM Binding affinity towards AMPA receptor by displacement of [3H]-AMPA radioligand ChEMBL. 11472204
Ks (binding) = 730 uM Steady state transport rate of the compound by EAAC1 (EAAT3) in mammalian cells ChEMBL. 11472204
Ks (binding) = 730 uM Steady state transport rate of the compound by EAAC1 (EAAT3) in mammalian cells ChEMBL. 11472204

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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