Detailed information for compound 331350

Basic information

Technical information
  • TDR Targets ID: 331350
  • Name: (2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propan oyl]amino]propanoic acid
  • MW: 275.303 | Formula: C14H17N3O3
  • H donors: 4 H acceptors: 3 LogP: -1.54 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C([C@H](Cc1c[nH]c2c1cccc2)N)N[C@H](C(=O)O)C
  • InChi: 1S/C14H17N3O3/c1-8(14(19)20)17-13(18)11(15)6-9-7-16-12-5-3-2-4-10(9)12/h2-5,7-8,11,16H,6,15H2,1H3,(H,17,18)(H,19,20)/t8-,11-/m0/s1
  • InChiKey: OHGNSVACHBZKSS-KWQFWETISA-N  


Substructure search Similarity search

Network

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Synonyms

  • (2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)-1-oxopropyl]amino]propanoic acid
  • (2S)-2-[[(2S)-2-azanyl-3-(1H-indol-3-yl)propanoyl]amino]propanoic acid
  • (2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]propionic acid
  • (2S)-2-[[(2S)-2-azaniumyl-3-(1H-indol-3-yl)propanoyl]amino]propanoate
  • (2S)-2-[[(2S)-2-ammonio-3-(1H-indol-3-yl)-1-oxopropyl]amino]propanoate
  • (2S)-2-[[(2S)-2-ammonio-3-(1H-indol-3-yl)propanoyl]amino]propionate
  • ZINC01638007

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Rattus norvegicus Oligopeptide transporter, kidney isoform Starlite/ChEMBL References
Homo sapiens solute carrier family 15 (oligopeptide transporter), member 2 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
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
Brugia malayi POT family protein 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
Loa Loa (eye worm) POT family protein 0.0099 0.5 0.5

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) = 0.1 mM Activation of human PEPT1 expressed in MDCK cells ChEMBL. 16759105
EC50 (functional) = 0.1 mM Activation of human PEPT1 expressed in MDCK cells ChEMBL. 16759105
IC50 (functional) = 0.26 mM Binding affinity to human PEPT1 assessed as inhibition of [14C]Gly-Sar uptake in MDCK cells ChEMBL. 16759105
IC50 (functional) = 0.26 mM Binding affinity to human PEPT1 assessed as inhibition of [14C]Gly-Sar uptake in MDCK cells ChEMBL. 16759105
Ki (ADMET) = 2.4 Binding affinity to human PepT2 in SKTP cells ChEMBL. 21741846
Ki (binding) = 0.004 mM Displacement of [14C]Gly-Sar from rat PEPT2 in SKPT0193 C1.2 cells ChEMBL. 16821788
Ki (binding) = 0.004 mM Displacement of [14C]Gly-Sar from rat PEPT2 in SKPT0193 C1.2 cells ChEMBL. 16821788
Ki (ADMET) = 0.004 mM Binding affinity to human PepT2 in SKTP cells ChEMBL. 21741846
Ki (binding) = 0.16 mM Displacement of [14C]Gly-Sar from human PEPT1 in Caco2 cells ChEMBL. 16821788
Ki (binding) = 0.16 mM Binding affinity against membrane transport protein PEPT1 in human Caco-2 cells ChEMBL. 15974593
Ki (binding) = 0.16 mM Displacement of [14C]Gly-Sar from human PEPT1 in Caco2 cells ChEMBL. 16821788
Ki (binding) = 0.16 nM Binding affinity against membrane transport protein PEPT1 in human Caco-2 cells ChEMBL. 15974593
max activation (functional) = 98 % Activation of human PEPT1 expressed in MDCK cells relative to Gly-Sar ChEMBL. 16759105
max activation (functional) = 98 % Activation of human PEPT1 expressed in MDCK cells relative to Gly-Sar ChEMBL. 16759105
Ratio (functional) = 1000 Ratio of %GSmax to EC50 for human PEPT1 activation ChEMBL. 16759105
Selectivity ratio (binding) = 1.7 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

4 literature references were collected for this gene.

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