Detailed information for compound 81320

Basic information

Technical information
  • TDR Targets ID: 81320
  • Name: (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino] -3-methylbutanoic acid
  • MW: 216.277 | Formula: C10H20N2O3
  • H donors: 3 H acceptors: 3 LogP: -1.32 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC([C@@H](C(=O)N[C@H](C(=O)O)C(C)C)N)C
  • InChi: 1S/C10H20N2O3/c1-5(2)7(11)9(13)12-8(6(3)4)10(14)15/h5-8H,11H2,1-4H3,(H,12,13)(H,14,15)/t7-,8-/m0/s1
  • InChiKey: KRNYOVHEKOBTEF-YUMQZZPRSA-N  


Substructure search Similarity search

Network

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Synonyms

  • (2S)-2-[[(2S)-2-amino-3-methyl-butanoyl]amino]-3-methyl-butanoic acid
  • (2S)-2-[[(2S)-2-amino-3-methyl-1-oxobutyl]amino]-3-methylbutanoic acid
  • (2S)-2-[[(2S)-2-azanyl-3-methyl-butanoyl]amino]-3-methyl-butanoic acid
  • (2S)-2-[[(2S)-2-amino-3-methyl-butanoyl]amino]-3-methyl-butyric acid
  • (2S)-2-[[(2S)-2-azaniumyl-3-methylbutanoyl]amino]-3-methylbutanoate
  • (2S)-2-[[(2S)-2-azaniumyl-3-methyl-butanoyl]amino]-3-methyl-butanoate
  • (2S)-2-[[(2S)-2-ammonio-3-methyl-1-oxobutyl]amino]-3-methylbutanoate
  • (2S)-2-[[(2S)-2-ammonio-3-methyl-butanoyl]amino]-3-methyl-butyrate
  • valylvaline
  • 3918-94-3
  • L-Valine, N-L-valyl-
  • L-Valyl-L-valine
  • Val-val
  • STOCK1N-02648
  • ZINC01848346

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
Leishmania major telomerase reverse transcriptase, putative 0.3041 0.2682 0.5
Toxoplasma gondii RNA-directed DNA polymerase 0.3041 0.2682 0.5
Plasmodium vivax telomerase reverse transcriptase, putative 0.3041 0.2682 0.5
Giardia lamblia Telomerase catalytic subunit 0.3041 0.2682 0.5
Trypanosoma cruzi telomerase reverse transcriptase, putative 0.3041 0.2682 0.5
Brugia malayi hypothetical protein 0.0124 0.0044 0.0054
Echinococcus granulosus protection of telomeres protein 1 0.063 0.0501 0.5
Trypanosoma cruzi telomerase reverse transcriptase, putative 0.3041 0.2682 0.5
Brugia malayi hypothetical protein 0.0124 0.0044 0.0054
Loa Loa (eye worm) hypothetical protein 0.0081 0.0005 0.1141
Loa Loa (eye worm) hypothetical protein 0.0081 0.0005 0.1141
Echinococcus multilocularis protection of telomeres protein 1 0.063 0.0501 0.5
Loa Loa (eye worm) hypothetical protein 0.0124 0.0044 1
Trypanosoma brucei telomerase reverse transcriptase 0.3041 0.2682 0.5
Plasmodium falciparum telomerase reverse transcriptase 0.3041 0.2682 0.5
Loa Loa (eye worm) hypothetical protein 0.0124 0.0044 1
Schistosoma mansoni hypothetical protein 0.0124 0.0044 1
Brugia malayi Telomerase reverse transcriptase 0.8092 0.725 1

Activities

Activity type Activity value Assay description Source Reference
Activity (binding) Activation of nitrogen-starved wild type sigma1278b yeast Gap1-mediated amino acid uptake at 5 mM after 60 secs relative to L-citrulline ChEMBL. 19060912
EC50 (functional) = 0.07 mM Activation of human PEPT1 expressed in MDCK cells ChEMBL. 16759105
EC50 (functional) = 0.07 mM Activation of human PEPT1 expressed in MDCK cells ChEMBL. 16759105
IC50 (functional) = 0.21 mM Binding affinity to human PEPT1 assessed as inhibition of [14C]Gly-Sar uptake in MDCK cells ChEMBL. 16759105
IC50 (functional) = 0.21 mM Binding affinity to human PEPT1 assessed as inhibition of [14C]Gly-Sar uptake in MDCK cells ChEMBL. 16759105
Inhibition (binding) = 15 % Inhibition of nitrogen-starved wild type sigma1278b yeast Gap1-mediated amino acid uptake at 5 mM after 60 secs relative to L-citrulline ChEMBL. 19060912
Ki (binding) = 1670 uM Inhibition potency against Cholecystokinin-8-Inactivating Peptidase (Serine Peptidase). ChEMBL. 10691692
Log 1/T (functional) = 1.71 Bitter threshold value ChEMBL. 3656360
Log 1/T (functional) = 1.71 Bitter tasting threshold of the compound was expressed as log 1/T. ChEMBL. 7629809
logP (ADMET) = 2.82 Partition coefficient (logP) ChEMBL. 3656360
max activation (functional) = 74 % Activation of human PEPT1 expressed in MDCK cells relative to Gly-Sar ChEMBL. 16759105
max activation (functional) = 74 % 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

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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