Detailed information for compound 79342

Basic information

Technical information
  • TDR Targets ID: 79342
  • Name: (2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amin o]-4-methylpentanoic acid
  • MW: 218.25 | Formula: C9H18N2O4
  • H donors: 4 H acceptors: 4 LogP: -2.98 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC[C@@H](C(=O)N[C@H](C(=O)O)CC(C)C)N
  • InChi: 1S/C9H18N2O4/c1-5(2)3-7(9(14)15)11-8(13)6(10)4-12/h5-7,12H,3-4,10H2,1-2H3,(H,11,13)(H,14,15)/t6-,7-/m0/s1
  • InChiKey: NFDYGNFETJVMSE-BQBZGAKWSA-N  


Substructure search Similarity search

Network

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Synonyms

  • (2S)-2-[[(2S)-2-amino-3-hydroxy-propanoyl]amino]-4-methyl-pentanoic acid
  • (2S)-2-[[(2S)-2-amino-3-hydroxy-1-oxopropyl]amino]-4-methylpentanoic acid
  • (2S)-2-[[(2S)-2-azanyl-3-hydroxy-propanoyl]amino]-4-methyl-pentanoic acid
  • (2S)-2-[[(2S)-2-amino-3-hydroxy-propanoyl]amino]-4-methyl-valeric acid
  • (2S)-2-[[(2S)-2-azaniumyl-3-hydroxypropanoyl]amino]-4-methylpentanoate
  • (2S)-2-[[(2S)-2-azaniumyl-3-hydroxy-propanoyl]amino]-4-methyl-pentanoate
  • (2S)-2-[[(2S)-2-ammonio-3-hydroxy-1-oxopropyl]amino]-4-methylpentanoate
  • (2S)-2-[[(2S)-2-ammonio-3-hydroxy-propanoyl]amino]-4-methyl-valerate
  • ZINC02516129

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
Trichomonas vaginalis Clan MA, family M1, aminopeptidase N-like metallopeptidase 0.0143 0.2035 1
Schistosoma mansoni leukotriene A4 hydrolase (M01 family) 0.005 0.0505 0.1246
Schistosoma mansoni family M1 non-peptidase homologue (M01 family) 0.0092 0.1205 0.3236
Schistosoma mansoni peptidyl-glycine monooxygenase 0.0236 0.3585 1
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0092 0.1205 0.1493
Schistosoma mansoni aminopeptidase PILS (M01 family) 0.0143 0.2035 0.5593
Echinococcus granulosus leukotriene A 4 hydrolase 0.005 0.0505 0.0575
Trypanosoma cruzi metallo-peptidase, clan MA(E), family M1, putative 0.0143 0.2035 1
Echinococcus multilocularis leukotriene A 4 hydrolase 0.005 0.0505 0.0575
Plasmodium vivax M1-family alanyl aminopeptidase, putative 0.005 0.0505 0.5
Echinococcus granulosus nmda type glutamate receptor 0.0027 0.0127 0.0078
Entamoeba histolytica aminopeptidase, putative 0.0143 0.2035 0.5
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0143 0.2035 0.2582
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0143 0.2035 0.2582
Loa Loa (eye worm) hypothetical protein 0.0125 0.1752 0.1752
Plasmodium vivax M1-family alanyl aminopeptidase, putative 0.005 0.0505 0.5
Loa Loa (eye worm) angiotensin-converting enzyme family protein 0.0624 1 1
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0143 0.2035 0.2582
Treponema pallidum amino acid ABC transporter, periplasmic binding protein 0.002 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0434 0.686 0.686
Brugia malayi Peptidase family M1 containing protein 0.005 0.0505 0.0403
Echinococcus granulosus puromycin sensitive aminopeptidase 0.005 0.0505 0.0575
Mycobacterium ulcerans aminopeptidase N PepN 0.005 0.0505 0.2482
Trypanosoma cruzi aminopeptidase, putative 0.0143 0.2035 1
Echinococcus multilocularis peptidyl glycine alpha amidating monooxygenase 0.0236 0.3585 0.4615
Echinococcus granulosus puromycin sensitive aminopeptidase 0.005 0.0505 0.0575
Echinococcus granulosus puromycin sensitive aminopeptidase 0.0143 0.2035 0.2582
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0143 0.2035 0.2582
Schistosoma mansoni aminopeptidase A (M01 family) 0.005 0.0505 0.1246
Leishmania major aminopeptidase, putative,metallo-peptidase, Clan MA(E), Family M1 0.0143 0.2035 1
Echinococcus multilocularis nmda type glutamate receptor 0.0027 0.0127 0.0078
Loa Loa (eye worm) leukotriene A4 hydrolase 0.005 0.0505 0.0505
Trypanosoma brucei Aminopeptidase M1, putative 0.0143 0.2035 1
Chlamydia trachomatis glutamine binding protein 0.002 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0236 0.3585 0.3585
Onchocerca volvulus 0.0143 0.2035 0.2129
Treponema pallidum amino acid ABC transporter, periplasmic binding protein (hisJ) 0.002 0 0.5
Loa Loa (eye worm) hypothetical protein 0.005 0.0505 0.0505
Loa Loa (eye worm) TATA binding protein associated factor 0.005 0.0505 0.0505
Brugia malayi Copper type II ascorbate-dependent monooxygenase, C-terminal domain containing protein 0.0125 0.1752 0.1663
Brugia malayi hypothetical protein 0.005 0.0505 0.0403
Toxoplasma gondii aminopeptidase n, putative 0.005 0.0505 0.5
Trypanosoma brucei Aminopeptidase M1, putative 0.0143 0.2035 1
Echinococcus multilocularis aminopeptidase N 0.0484 0.769 1
Trypanosoma brucei metallo-peptidase, Clan MA(E) Family M1 0.0143 0.2035 1
Schistosoma mansoni dopamine-beta-monooxygenase 0.0125 0.1752 0.479
Onchocerca volvulus 0.0484 0.769 1
Trypanosoma cruzi Aminopeptidase M1, putative 0.0143 0.2035 1
Trichomonas vaginalis Clan MA, family M1, aminopeptidase N-like metallopeptidase 0.0143 0.2035 1
Schistosoma mansoni peptidylglycine monooxygenase 0.0125 0.1752 0.479
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 3 0.0027 0.0127 0.0078
Plasmodium falciparum M1-family alanyl aminopeptidase, putative 0.005 0.0505 0.5
Toxoplasma gondii aminopeptidase N, putative 0.005 0.0505 0.5
Brugia malayi Peptidase family M1 containing protein 0.0143 0.2035 0.1949
Loa Loa (eye worm) hypothetical protein 0.005 0.0505 0.0505
Brugia malayi TATA binding protein associated factor 0.005 0.0505 0.0403
Loa Loa (eye worm) hypothetical protein 0.0342 0.5331 0.5331
Brugia malayi Peptidase family M1 containing protein 0.0484 0.769 0.7665
Schistosoma mansoni Tata binding protein associated factor (M01 family) 0.005 0.0505 0.1246
Echinococcus granulosus aminopeptidase N 0.0484 0.769 1
Echinococcus granulosus puromycin sensitive aminopeptidase 0.0143 0.2035 0.2582
Mycobacterium ulcerans aminopeptidase N PepN 0.0143 0.2035 1
Trypanosoma cruzi metallo-peptidase, Clan MA(E) Family M1 0.0092 0.1205 0.4578
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0143 0.2035 0.2582
Brugia malayi Copper type II ascorbate-dependent monooxygenase, C-terminal domain containing protein 0.0236 0.3585 0.3516
Brugia malayi Copper type II ascorbate-dependent monooxygenase, C-terminal domain containing protein 0.0062 0.0698 0.0598
Brugia malayi Copper type II ascorbate-dependent monooxygenase, N-terminal domain containing protein 0.0064 0.0729 0.0629
Echinococcus granulosus puromycin sensitive aminopeptidase 0.0143 0.2035 0.2582
Loa Loa (eye worm) aminopeptidase N 0.0143 0.2035 0.2035
Loa Loa (eye worm) peptidase family M1 containing protein 0.0392 0.616 0.616
Toxoplasma gondii aminopeptidase N protein 0.005 0.0505 0.5
Loa Loa (eye worm) hypothetical protein 0.005 0.0505 0.0505
Loa Loa (eye worm) hypothetical protein 0.0092 0.1205 0.1205
Leishmania major aminopeptidase-like protein,metallo-peptidase, Clan MA(E), Family M1 0.0143 0.2035 1
Chlamydia trachomatis arginine ABC transporter substrate-binding protein ArtJ 0.002 0 0.5
Loa Loa (eye worm) lethal(1)discs large-1 tumor suppressor 0.0022 0.0045 0.0045
Loa Loa (eye worm) hypothetical protein 0.0092 0.1205 0.1205
Plasmodium falciparum M1-family alanyl aminopeptidase 0.005 0.0505 0.5
Schistosoma mansoni cytosol alanyl aminopeptidase (M01 family) 0.0143 0.2035 0.5593
Brugia malayi hypothetical protein 0.0143 0.2035 0.1949
Echinococcus granulosus puromycin sensitive aminopeptidase 0.0143 0.2035 0.2582
Mycobacterium tuberculosis Probable glutamine-binding lipoprotein GlnH (GLNBP) 0.002 0 0.5
Echinococcus granulosus peptidyl glycine alpha amidating monooxygenase 0.0236 0.3585 0.4615
Echinococcus multilocularis Peptidase M1, membrane alanine aminopeptidase, N terminal 0.0143 0.2035 0.2582

Activities

Activity type Activity value Assay description Source Reference
Log 1/T (functional) = 1.49 Bitter threshold value ChEMBL. 3656360
Log 1/T (functional) = 1.49 Bitter tasting threshold of the compound was expressed as log 1/T. ChEMBL. 7629809
logP (ADMET) = 2.85 Partition coefficient (logP) ChEMBL. 3656360

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

2 literature references were collected for this gene.

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