Detailed information for compound 223472

Basic information

Technical information
  • TDR Targets ID: 223472
  • Name: (2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)- 3-[heptyl(hydroxy)carbamoyl]sulfanyl-1-oxopro pan-2-yl]amino]-5-oxopentanoic acid
  • MW: 464.534 | Formula: C18H32N4O8S
  • H donors: 6 H acceptors: 8 LogP: -1.96 Rotable bonds: 20
    Rule of 5 violations (Lipinski): 2
  • SMILES: CCCCCCCN(C(=O)SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N)O
  • InChi: 1S/C18H32N4O8S/c1-2-3-4-5-6-9-22(30)18(29)31-11-13(16(26)20-10-15(24)25)21-14(23)8-7-12(19)17(27)28/h12-13,30H,2-11,19H2,1H3,(H,20,26)(H,21,23)(H,24,25)(H,27,28)/t12-,13-/m0/s1
  • InChiKey: BRCVFVPDJZMQPO-STQMWFEESA-N  


Substructure search Similarity search

Network

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Synonyms

  • (2S)-2-amino-5-[[(1R)-2-(carboxymethylamino)-1-[[heptyl(hydroxy)carbamoyl]sulfanylmethyl]-2-oxo-ethyl]amino]-5-oxo-pentanoic acid
  • (2S)-2-amino-5-[[(1R)-2-(carboxymethylamino)-1-[[[[heptyl(hydroxy)amino]-oxomethyl]thio]methyl]-2-oxoethyl]amino]-5-oxopentanoic acid
  • (2S)-2-azanyl-5-[[(2R)-1-(carboxymethylamino)-3-[heptyl(hydroxy)carbamoyl]sulfanyl-1-oxo-propan-2-yl]amino]-5-oxo-pentanoic acid
  • (2S)-2-amino-5-[[(1R)-2-(carboxymethylamino)-1-[[[heptyl(hydroxy)carbamoyl]thio]methyl]-2-keto-ethyl]amino]-5-keto-valeric acid
  • (2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-(heptyl-hydroxycarbamoyl)sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
  • (2S)-2-amino-5-[[(1R)-2-(carboxymethylamino)-1-[(heptyl-hydroxy-carbamoyl)sulfanylmethyl]-2-oxo-ethyl]amino]-5-oxo-pentanoic acid
  • (2S)-2-amino-5-[[(1R)-2-(carboxymethylamino)-1-[[[(heptyl-hydroxyamino)-oxomethyl]thio]methyl]-2-oxoethyl]amino]-5-oxopentanoic acid
  • (2S)-2-amino-5-[[(1R)-2-(carboxymethylamino)-1-[[(heptyl-hydroxy-carbamoyl)thio]methyl]-2-keto-ethyl]amino]-5-keto-valeric acid
  • (2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-(heptyl-hydroxy-carbamoyl)sulfanyl-1-oxo-propan-2-yl]amino]-5-oxo-pentanoic acid

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens glyoxalase I Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Leishmania infantum glyoxalase I,trypanothione-dependent glyoxalase I Get druggable targets OG5_127627 All targets in OG5_127627
Leishmania braziliensis glyoxalase I Get druggable targets OG5_127627 All targets in OG5_127627
Onchocerca volvulus Lactoylglutathione lyase homolog Get druggable targets OG5_127627 All targets in OG5_127627
Brugia malayi lactoylglutathione lyase Get druggable targets OG5_127627 All targets in OG5_127627
Leishmania major glyoxalase I,trypanothione-dependent glyoxalase I Get druggable targets OG5_127627 All targets in OG5_127627
Trypanosoma cruzi lactoylglutathione lyase-like protein, putative Get druggable targets OG5_127627 All targets in OG5_127627
Plasmodium vivax glyoxalase I, putative Get druggable targets OG5_127627 All targets in OG5_127627
Candida albicans glyoxalase I Get druggable targets OG5_127627 All targets in OG5_127627
Toxoplasma gondii glyoxalase I, putative Get druggable targets OG5_127627 All targets in OG5_127627
Plasmodium knowlesi glyoxalase I, putative Get druggable targets OG5_127627 All targets in OG5_127627
Plasmodium yoelii lactoylglutathione lyase, putative Get druggable targets OG5_127627 All targets in OG5_127627
Leishmania donovani glyoxalase I Get druggable targets OG5_127627 All targets in OG5_127627
Plasmodium berghei glyoxalase I, putative Get druggable targets OG5_127627 All targets in OG5_127627
Neospora caninum Lactoylglutathione lyase (EC 4.4.1.5), related Get druggable targets OG5_127627 All targets in OG5_127627
Leishmania mexicana glyoxalase I,trypanothione-dependent glyoxalase I Get druggable targets OG5_127627 All targets in OG5_127627
Trypanosoma cruzi lactoylglutathione lyase-like protein, putative Get druggable targets OG5_127627 All targets in OG5_127627
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127627 All targets in OG5_127627
Plasmodium falciparum glyoxalase I Get druggable targets OG5_127627 All targets in OG5_127627
Candida albicans glyoxalase I Get druggable targets OG5_127627 All targets in OG5_127627
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Plasmodium vivax glyoxalase I, putative glyoxalase I 184 aa 148 aa 23.6 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus multilocularis 1 acyl sn glycerol 3 phosphate acyltransferase 0.0295 1 1
Toxoplasma gondii acyltransferase domain-containing protein 0.0295 1 1
Mycobacterium ulcerans 1-acylglycerol-3-phosphate O-acyltransferase 0.0295 1 0.5
Trypanosoma cruzi 1-acyl-sn-glycerol-3-phosphate acyltransferase, putative 0.0295 1 1
Echinococcus multilocularis Phospholipid glycerol acyltransferase 0.0295 1 1
Toxoplasma gondii acyltransferase domain-containing protein 0.0295 1 1
Echinococcus granulosus Phospholipid glycerol acyltransferase 0.0295 1 1
Chlamydia trachomatis glycerol-3-phosphate acyltransferase 0.0295 1 0.5
Echinococcus granulosus 1 acyl sn glycerol 3 phosphate acyltransferase 0.0295 1 1
Trypanosoma brucei 1-acyl-sn-glycerol-3-phosphate acyltransferase, putative 0.0295 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0295 1 1
Echinococcus granulosus 1 acyl sn glycerol 3 phosphate acyltransferase 0.0295 1 1
Loa Loa (eye worm) hypothetical protein 0.0283 0.8057 0.8057
Onchocerca volvulus Lactoylglutathione lyase homolog 0.0232 0 0.5
Plasmodium falciparum 1-acyl-sn-glycerol-3-phosphate acyltransferase, putative 0.0295 1 1
Plasmodium vivax 1-acyl-sn-glycerol-3-phosphate acyltransferase, putative 0.0295 1 1
Mycobacterium ulcerans bifunctional transmembrane phospholipid biosynthesis enzyme PlsC 0.0295 1 0.5
Wolbachia endosymbiont of Brugia malayi 1-acyl-sn-glycerol-3-phosphate acyltransferase 0.0295 1 0.5
Mycobacterium tuberculosis 1-acylglycerol-3-phosphate O-acyltransferase 0.0295 1 1
Treponema pallidum lysophosphatidic acid acyltransferase 0.0295 1 0.5
Leishmania major 1-acyl-sn-glycerol-3-phosphateacyltransferase-like protein, putative 0.0295 1 1
Schistosoma mansoni 1-acyl-sn-glycerol-3-phosphate o-acyltransferase 0.0295 1 1
Loa Loa (eye worm) hypothetical protein 0.0295 1 1
Loa Loa (eye worm) acyltransferase 0.0295 1 1
Echinococcus multilocularis 1 acyl sn glycerol 3 phosphate acyltransferase 0.0295 1 1
Mycobacterium leprae POSSIBLE TRANSMEMBRANE PHOSPHOLIPID BIOSYNTHESIS BIFUNCTIONAL ENZYME PLSC: PUTATIVE L-3-PHOSPHOSERINE PHOSPHATASE (O-PHOSPHOSERI 0.0295 1 0.5

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 0.018 uM Binding affinity for Glyoxalase I ChEMBL. 11052803
Ki (binding) = 0.018 uM Binding affinity for Glyoxalase I ChEMBL. 11052803

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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