Detailed information for compound 150321

Basic information

Technical information
  • TDR Targets ID: 150321
  • Name: (2S)-2-[[(2R)-2-[[formyl(hydroxy)amino]methyl ]hexanoyl]amino]-3,3-dimethylbutanoic acid
  • MW: 302.367 | Formula: C14H26N2O5
  • H donors: 3 H acceptors: 5 LogP: 2.41 Rotable bonds: 11
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCC[C@@H](C(=O)N[C@@H](C(C)(C)C)C(=O)O)CN(C=O)O
  • InChi: 1S/C14H26N2O5/c1-5-6-7-10(8-16(21)9-17)12(18)15-11(13(19)20)14(2,3)4/h9-11,21H,5-8H2,1-4H3,(H,15,18)(H,19,20)/t10-,11-/m1/s1
  • InChiKey: ZJSSZBCYVVPTPI-GHMZBOCLSA-N  


Substructure search Similarity search

Network

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Synonyms

  • (2S)-2-[[(2R)-2-[[formyl(hydroxy)amino]methyl]hexanoyl]amino]-3,3-dimethyl-butanoic acid
  • (2S)-2-[[(2R)-2-[[formyl(hydroxy)amino]methyl]-1-oxohexyl]amino]-3,3-dimethylbutanoic acid
  • (2S)-2-[[(2R)-2-[[hydroxy(methanoyl)amino]methyl]hexanoyl]amino]-3,3-dimethyl-butanoic acid
  • (2S)-2-[[(2R)-2-[[formyl(hydroxy)amino]methyl]hexanoyl]amino]-3,3-dimethyl-butyric acid
  • (2S)-2-[[(2R)-2-[(formyl-hydroxyamino)methyl]hexanoyl]amino]-3,3-dimethylbutanoic acid
  • (2S)-2-[[(2R)-2-[(formyl-hydroxy-amino)methyl]hexanoyl]amino]-3,3-dimethyl-butanoic acid
  • (2S)-2-[[(2R)-2-[(formyl-hydroxyamino)methyl]-1-oxohexyl]amino]-3,3-dimethylbutanoic acid
  • (2S)-2-[[(2R)-2-[(formyl-hydroxy-amino)methyl]hexanoyl]amino]-3,3-dimethyl-butyric acid
  • (2S)-2-[[(2R)-2-[(hydroxy-methanoyl-amino)methyl]hexanoyl]amino]-3,3-dimethyl-butanoic acid

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Escherichia coli peptide deformylase Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Wolbachia endosymbiont of Brugia malayi peptide deformylase Get druggable targets OG5_128237 All targets in OG5_128237
Plasmodium yoelii polypeptide deformylase, putative Get druggable targets OG5_128237 All targets in OG5_128237
Treponema pallidum polypeptide deformylase (def) Get druggable targets OG5_128237 All targets in OG5_128237
Chlamydia trachomatis peptide deformylase Get druggable targets OG5_128237 All targets in OG5_128237
Plasmodium vivax peptide deformylase, putative Get druggable targets OG5_128237 All targets in OG5_128237
Mycobacterium tuberculosis Probable polypeptide deformylase Def (PDF) (formylmethionine deformylase) Get druggable targets OG5_128237 All targets in OG5_128237
Plasmodium knowlesi peptide deformylase, putative Get druggable targets OG5_128237 All targets in OG5_128237
Neospora caninum Peptide deformylase, related Get druggable targets OG5_128237 All targets in OG5_128237
Mycobacterium leprae PROBABLE POLYPEPTIDE DEFORMYLASE DEF (PDF) (FORMYLMETHIONINE DEFORMYLASE) Get druggable targets OG5_128237 All targets in OG5_128237
Plasmodium falciparum peptide deformylase Get druggable targets OG5_128237 All targets in OG5_128237
Mycobacterium ulcerans peptide deformylase Get druggable targets OG5_128237 All targets in OG5_128237
Plasmodium berghei peptide deformylase, putative Get druggable targets OG5_128237 All targets in OG5_128237
Toxoplasma gondii hypothetical protein Get druggable targets OG5_128237 All targets in OG5_128237
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
Loa Loa (eye worm) cytochrome P450 family protein 0.0057 0.0298 0.0307
Onchocerca volvulus 0.0022 0 0.5
Onchocerca volvulus 0.0022 0 0.5
Onchocerca volvulus 0.0022 0 0.5
Mycobacterium leprae PROBABLE POLYPEPTIDE DEFORMYLASE DEF (PDF) (FORMYLMETHIONINE DEFORMYLASE) 0.0279 0.2169 0.5
Onchocerca volvulus 0.0022 0 0.5
Brugia malayi ERG2 and Sigma1 receptor like protein 0.1175 0.9727 1
Echinococcus multilocularis geminin 0.019 0.142 0.142
Loa Loa (eye worm) kinesin-like protein KLP2 0.0157 0.1141 0.1173
Schistosoma mansoni hypothetical protein 0.019 0.142 0.1637
Loa Loa (eye worm) hypothetical protein 0.0052 0.0253 0.026
Onchocerca volvulus 0.0022 0 0.5
Loa Loa (eye worm) cytochrome P450 family protein 0.0027 0.0044 0.0045
Trypanosoma brucei Polypeptide deformylase 1 0.0106 0.0715 0.0693
Trypanosoma cruzi Peptide deformylase 2, putative 0.0106 0.0715 0.0693
Echinococcus multilocularis kinesin family 1 0.1207 1 1
Onchocerca volvulus 0.0022 0 0.5
Wolbachia endosymbiont of Brugia malayi peptide deformylase 0.0279 0.2169 0.5
Schistosoma mansoni hypothetical protein 0.0035 0.0115 0.0133
Echinococcus granulosus geminin 0.019 0.142 0.142
Loa Loa (eye worm) hypothetical protein 0.0035 0.0115 0.0119
Loa Loa (eye worm) hypothetical protein 0.0441 0.3536 0.3635
Onchocerca volvulus 0.0022 0 0.5
Onchocerca volvulus 0.0022 0 0.5
Onchocerca volvulus 0.0022 0 0.5
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0052 0.0253 0.026
Loa Loa (eye worm) transcription factor SMAD2 0.0124 0.086 0.0884
Trypanosoma brucei Peptide deformylase 2 0.0106 0.0715 0.0693
Onchocerca volvulus 0.0022 0 0.5
Chlamydia trachomatis peptide deformylase 0.0279 0.2169 0.5
Entamoeba histolytica kinesin, putative 0.0157 0.1141 0.5
Mycobacterium tuberculosis Probable polypeptide deformylase Def (PDF) (formylmethionine deformylase) 0.0279 0.2169 0.5
Onchocerca volvulus 0.0022 0 0.5
Brugia malayi MH2 domain containing protein 0.0124 0.086 0.0884
Schistosoma mansoni kinesin eg-5 0.0157 0.1141 0.1314
Plasmodium vivax peptide deformylase, putative 0.0279 0.2169 1
Loa Loa (eye worm) hypothetical protein 0.0601 0.4882 0.502
Toxoplasma gondii hypothetical protein 0.0279 0.2169 1
Brugia malayi Cytochrome P450 family protein 0.0027 0.0044 0.0045
Onchocerca volvulus Neuropeptide F receptor homolog 0.0022 0 0.5
Trypanosoma brucei C-8 sterol isomerase, putative 0.1175 0.9727 1
Onchocerca volvulus 0.0022 0 0.5
Leishmania major C-8 sterol isomerase-like protein 0.1175 0.9727 1
Onchocerca volvulus 0.0022 0 0.5
Schistosoma mansoni amine GPCR 0.069 0.5636 0.6495
Brugia malayi Calcitonin receptor-like protein seb-1 0.0052 0.0253 0.026
Trypanosoma cruzi Peptide deformylase 2, putative 0.0106 0.0715 0.0693
Schistosoma mansoni hypothetical protein 0.019 0.142 0.1637
Trypanosoma cruzi C-8 sterol isomerase, putative 0.1175 0.9727 1
Loa Loa (eye worm) MH2 domain-containing protein 0.0124 0.086 0.0884
Onchocerca volvulus 0.0022 0 0.5
Onchocerca volvulus 0.0022 0 0.5
Onchocerca volvulus Dopamine\/Ecdysteroid receptor homolog 0.0022 0 0.5
Leishmania major polypeptide deformylase-like protein, putative 0.0106 0.0715 0.0693
Trypanosoma cruzi polypeptide deformylase-like protein, putative 0.0106 0.0715 0.0693
Loa Loa (eye worm) hypothetical protein 0.1175 0.9727 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0052 0.0253 0.026
Mycobacterium ulcerans peptide deformylase 0.0279 0.2169 1
Brugia malayi Dopamine receptor protein 1 0.0441 0.3536 0.3635
Brugia malayi Kinesin motor domain containing protein 0.0157 0.1141 0.1173
Loa Loa (eye worm) CYP4Cod1 0.0027 0.0044 0.0045
Brugia malayi Cytochrome P450 family protein 0.0057 0.0298 0.0307
Treponema pallidum polypeptide deformylase (def) 0.0279 0.2169 0.5
Brugia malayi latrophilin 2 splice variant baaae 0.0035 0.0115 0.0119
Onchocerca volvulus 0.0022 0 0.5
Onchocerca volvulus 0.0022 0 0.5
Trypanosoma cruzi polypeptide deformylase-like protein, putative 0.0106 0.0715 0.0693
Loa Loa (eye worm) cytochrome P450 family protein 0.0027 0.0044 0.0045
Schistosoma mansoni hypothetical protein 0.105 0.8677 1
Giardia lamblia Kinesin-5 0.0157 0.1141 0.5
Plasmodium falciparum peptide deformylase 0.0279 0.2169 1
Brugia malayi Cytochrome P450 family protein 0.0027 0.0044 0.0045

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 80 nM Inhibition concentration against Escherichia coli peptide deformylase. ChEMBL. 12873500
IC50 (binding) = 80 nM Inhibition concentration against Escherichia coli peptide deformylase. ChEMBL. 12873500
MIC (functional) > 200 uM Antibacterial activity against Escherichia coli. ChEMBL. 12873500
MIC (functional) > 200 uM Antibacterial activity against Staphylococcus capitis. ChEMBL. 12873500
MIC (functional) > 200 uM Antibacterial activity against Escherichia coli. ChEMBL. 12873500

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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