Detailed information for compound 305621

Basic information

Technical information
  • TDR Targets ID: 305621
  • Name: trilithium (2S)-2-[[(2S)-2-acetamido-4-oxido- 4-oxobutanoyl]amino]-6-oxoheptanedioate
  • MW: 364.089 | Formula: C13H15Li3N2O9
  • H donors: 2 H acceptors: 9 LogP: 0.09 Rotable bonds: 13
    Rule of 5 violations (Lipinski): 1
  • SMILES: [O-]C(=O)C[C@@H](C(=O)N[C@H](C(=O)[O-])CCCC(=O)C(=O)[O-])NC(=O)C.[Li+].[Li+].[Li+]
  • InChi: 1S/C13H18N2O9.3Li/c1-6(16)14-8(5-10(18)19)11(20)15-7(12(21)22)3-2-4-9(17)13(23)24;;;/h7-8H,2-5H2,1H3,(H,14,16)(H,15,20)(H,18,19)(H,21,22)(H,23,24);;;/q;3*+1/p-3/t7-,8-;;;/m0.../s1
  • InChiKey: VXPGFSRWFRHVMK-IXJBZROVSA-K  


Substructure search Similarity search

Network

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Synonyms

  • trilithium (2S)-2-[[(2S)-2-acetamido-4-oxido-4-oxo-butanoyl]amino]-6-oxo-heptanedioate
  • trilithium (2S)-2-[[(2S)-2-acetamido-4-oxido-1,4-dioxobutyl]amino]-6-oxoheptanedioate
  • trilithium (2S)-2-[[(2S)-2-acetamido-4-oxidanidyl-4-oxo-butanoyl]amino]-6-oxo-heptanedioate
  • trilithium (2S)-2-[[(2S)-2-acetamido-4-keto-4-oxido-butanoyl]amino]-6-keto-pimelate

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
Toxoplasma gondii thioredoxin reductase 0.0213 1 1
Giardia lamblia NADH oxidase lateral transfer candidate 0.0074 0 0.5
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0213 1 1
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0074 0 0.5
Mycobacterium ulcerans flavoprotein disulfide reductase 0.0074 0 0.5
Plasmodium falciparum glutathione reductase 0.0213 1 1
Mycobacterium ulcerans dihydrolipoamide dehydrogenase, LpdB 0.0074 0 0.5
Chlamydia trachomatis dihydrolipoyl dehydrogenase 0.0074 0 0.5
Brugia malayi Thioredoxin reductase 0.0213 1 1
Loa Loa (eye worm) thioredoxin reductase 0.0213 1 0.5
Leishmania major trypanothione reductase 0.0213 1 1
Treponema pallidum NADH oxidase 0.0074 0 0.5
Mycobacterium ulcerans dihydrolipoamide dehydrogenase 0.0074 0 0.5
Echinococcus granulosus thioredoxin glutathione reductase 0.0213 1 1
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0074 0 0.5
Plasmodium vivax glutathione reductase, putative 0.0213 1 1
Trichomonas vaginalis glutathione reductase, putative 0.0074 0 0.5
Trichomonas vaginalis mercuric reductase, putative 0.0074 0 0.5
Trypanosoma cruzi trypanothione reductase, putative 0.0213 1 1
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0074 0 0.5
Echinococcus multilocularis thioredoxin glutathione reductase 0.0213 1 1
Trypanosoma brucei trypanothione reductase 0.0213 1 1
Loa Loa (eye worm) glutathione reductase 0.0213 1 0.5
Plasmodium vivax thioredoxin reductase, putative 0.0213 1 1
Plasmodium falciparum thioredoxin reductase 0.0213 1 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) 0 uM Compound was tested for 50% inhibition of N-Succinyl Diaminopimelic Acid Aminotransferase (DAP-AT) from E. coli; overall rate of substrate consumption increases at 20 mM ChEMBL. 9871517
Inhibition (binding) = 9.3 % Compound was tested for inhibition of N-Succinyl Diaminopimelic Acid Aminotransferase from E. coli ChEMBL. 9871517
Inhibition (binding) = 9.3 % Compound was tested for inhibition of N-Succinyl Diaminopimelic Acid Aminotransferase from E. coli ChEMBL. 9871517
k cat (ADMET) = 40 s-1 Pharmacokinetic parameter of the compound was determined ChEMBL. 9871517
k cat/Km (ADMET) = 25.4 mM-1 s-1 Ratio of the Kcat and Km app was determined ChEMBL. 9871517
Km app (ADMET) = 1.57 mM Michaelis Menton constant of the compound was determined ChEMBL. 9871517
Radius of inhibition zone (functional) = 0 mM Inhibition zone when tested against DAP-AT from E. coli in L-agar at concentration 300 ug ChEMBL. 9871517
Radius of inhibition zone (functional) = 0 mM Inhibition zone when tested against DAP-AT from E. coli in L-agar at concentration 30 ug ChEMBL. 9871517
Radius of inhibition zone (functional) = 0 mM Inhibition zone when tested against DAP-AT from E. coli in L-agar at concentration 3 ug ChEMBL. 9871517
Radius of inhibition zone (functional) = 0 mM Inhibition zone when tested against DAP-AT from E. coli in L-agar at concentration 0.3 ug ChEMBL. 9871517
Radius of inhibition zone (functional) = 0 mM Inhibition zone when tested against DAP-AT from E. coli in M9-Minimal agar at concentration 30 ug ChEMBL. 9871517
Radius of inhibition zone (functional) = 0 mM Inhibition zone when tested against DAP-AT from E. coli in M9-Minimal agar at concentration 3 ug ChEMBL. 9871517
Radius of inhibition zone (functional) = 0 mM Inhibition zone when tested against DAP-AT from E. coli in M9-Minimal agar at concentration 0.3 ug ChEMBL. 9871517
Radius of inhibition zone (functional) = 0 mM Inhibition zone when tested against DAP-AT from E. coli in L-agar at concentration 300 ug ChEMBL. 9871517
Radius of inhibition zone (functional) = 0 mM Inhibition zone when tested against DAP-AT from E. coli in L-agar at concentration 30 ug ChEMBL. 9871517
Radius of inhibition zone (functional) = 0 mM Inhibition zone when tested against DAP-AT from E. coli in L-agar at concentration 3 ug ChEMBL. 9871517
Radius of inhibition zone (functional) = 0 mM Inhibition zone when tested against DAP-AT from E. coli in L-agar at concentration 0.3 ug ChEMBL. 9871517
Radius of inhibition zone (functional) = 0 mM Inhibition zone when tested against DAP-AT from E. coli in M9-Minimal agar at concentration 30 ug ChEMBL. 9871517
Radius of inhibition zone (functional) = 0 mM Inhibition zone when tested against DAP-AT from E. coli in M9-Minimal agar at concentration 3 ug ChEMBL. 9871517
Radius of inhibition zone (functional) = 0 mM Inhibition zone when tested against DAP-AT from E. coli in M9-Minimal agar at concentration 0.3 ug ChEMBL. 9871517
Radius of inhibition zone (functional) = 1 mM Inhibition zone when tested against DAP-AT from E. coli in M9-Minimal agar at concentration 300 ug ChEMBL. 9871517
Radius of inhibition zone (functional) = 1 mM Inhibition zone when tested against DAP-AT from E. coli in M9-Minimal agar at concentration 300 ug ChEMBL. 9871517

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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