Detailed information for compound 368275

Basic information

Technical information
  • TDR Targets ID: 368275
  • Name: (2S)-2-[[(2S)-2-benzamido-3-phenylpropanoyl]a mino]propanoic acid
  • MW: 340.373 | Formula: C19H20N2O4
  • H donors: 3 H acceptors: 4 LogP: 2.53 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: C[C@@H](C(=O)O)NC(=O)[C@@H](NC(=O)c1ccccc1)Cc1ccccc1
  • InChi: 1S/C19H20N2O4/c1-13(19(24)25)20-18(23)16(12-14-8-4-2-5-9-14)21-17(22)15-10-6-3-7-11-15/h2-11,13,16H,12H2,1H3,(H,20,23)(H,21,22)(H,24,25)/t13-,16-/m0/s1
  • InChiKey: RTSMBLLZBBYZQP-BBRMVZONSA-N  


Substructure search Similarity search

Network

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Synonyms

  • (2S)-2-[[(2S)-2-benzamido-3-phenyl-propanoyl]amino]propanoic acid
  • (2S)-2-[[(2S)-2-benzamido-1-oxo-3-phenylpropyl]amino]propanoic acid
  • (2S)-2-[[(2S)-2-benzamido-3-phenyl-propanoyl]amino]propionic acid
  • (2S)-2-[[(2S)-2-(benzoylamino)-3-phenylpropanoyl]amino]propanoic acid
  • (2S)-2-[[(2S)-2-(benzoylamino)-3-phenyl-propanoyl]amino]propanoic acid
  • (2S)-2-[[(2S)-1-oxo-2-[(oxo-phenylmethyl)amino]-3-phenylpropyl]amino]propanoic acid
  • (2S)-2-[[(2S)-2-(benzoylamino)-3-phenyl-propanoyl]amino]propionic acid
  • (2S)-2-[[(2S)-3-phenyl-2-(phenylcarbonylamino)propanoyl]amino]propanoic acid

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Rattus norvegicus Oligopeptide transporter, kidney isoform Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Candida albicans second version of peptide transport protein more similar to S. cerevisiae PTR2 Get druggable targets OG5_126717 All targets in OG5_126717
Brugia malayi POT family protein Get druggable targets OG5_126717 All targets in OG5_126717
Loa Loa (eye worm) POT family protein Get druggable targets OG5_126717 All targets in OG5_126717
Candida albicans second version of peptide transport protein more similar to S. cerevisiae PTR2 Get druggable targets OG5_126717 All targets in OG5_126717
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
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0045 0.2812 0.5
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0045 0.2812 0.5
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.358 1
Trichomonas vaginalis inositol monophosphatase, putative 0.0045 0.2812 0.5
Trypanosoma brucei inositol-1(or 4)-monophosphatase 1, putative 0.0045 0.2812 0.5
Brugia malayi Inositol-1 0.0045 0.2812 0.2589
Loa Loa (eye worm) inositol-1 0.0045 0.2812 0.2589
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0045 0.2812 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.358 1
Mycobacterium tuberculosis Inositol-1-monophosphatase SuhB 0.004 0.2474 0.5
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0055 0.358 0.338
Echinococcus granulosus inositol monophosphatase 1 0.0045 0.2812 0.7658
Entamoeba histolytica myo-inositol monophosphatase, putative 0.0045 0.2812 0.5
Schistosoma mansoni inositol monophosphatase 0.0045 0.2812 0.7658
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0055 0.358 0.338
Brugia malayi POT family protein 0.0049 0.3148 0.2936
Loa Loa (eye worm) MH2 domain-containing protein 0.0144 1 1
Mycobacterium leprae possible inositol monophosphatase SubH (IMPase) (inositol-1-phosphatase) (I-1-Pase ). 0.004 0.2474 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.358 1
Mycobacterium ulcerans extragenic suppressor protein SuhB 0.0045 0.2812 0.5
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.358 1
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0045 0.2812 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.358 1
Loa Loa (eye worm) transcription factor SMAD2 0.0144 1 1
Wolbachia endosymbiont of Brugia malayi fructose-1,6-bisphosphatase 0.0045 0.2812 0.5
Toxoplasma gondii inositol(myo)-1(or 4)-monophosphatase 2, putative 0.0045 0.2812 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.358 1
Schistosoma mansoni inositol monophosphatase 0.0045 0.2812 0.7658
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.358 1
Leishmania major myo-inositol-1(or 4)-monophosphatase 1, putative 0.0045 0.2812 1
Loa Loa (eye worm) POT family protein 0.0049 0.3148 0.2936
Echinococcus multilocularis inositol monophosphatase 1 0.0045 0.2812 0.7658

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 0.0037 mM Displacement of [14C]Gly-Sar from rat PEPT2 in SKPT0193 C1.2 cells ChEMBL. 16821788
Ki (binding) = 0.0037 mM Displacement of [14C]Gly-Sar from rat PEPT2 in SKPT0193 C1.2 cells ChEMBL. 16821788
Ki (binding) = 0.02 mM Displacement of [14C]Gly-Sar from human PEPT1 in Caco2 cells ChEMBL. 16821788
Ki (binding) = 0.02 mM Displacement of [14C]Gly-Sar from human PEPT1 in Caco2 cells ChEMBL. 16821788
Selectivity ratio (binding) = 0.7 Selectivity for rat PEPT2 over human PEPT1 ChEMBL. 16821788

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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