Detailed information for compound 139529

Basic information

Technical information
  • TDR Targets ID: 139529
  • Name: [(3S)-3-amino-4-methoxy-4-oxobutyl]boronic ac id
  • MW: 160.964 | Formula: C5H12BNO4
  • H donors: 3 H acceptors: 3 LogP: -1.11 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: COC(=O)[C@H](CCB(O)O)N
  • InChi: 1S/C5H12BNO4/c1-11-5(8)4(7)2-3-6(9)10/h4,9-10H,2-3,7H2,1H3/t4-/m0/s1
  • InChiKey: LHKXGHNWQIKZII-BYPYZUCNSA-N  


Substructure search Similarity search

Network

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Synonyms

  • [(3S)-3-amino-4-methoxy-4-oxo-butyl]boronic acid
  • [(3S)-3-azanyl-4-methoxy-4-oxo-butyl]boronic acid
  • [(3S)-3-amino-4-keto-4-methoxy-butyl]boronic acid

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Streptococcus pyogenes serotype M1 Glutamyl-tRNA(Gln) amidotransferase subunit C Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Wolbachia endosymbiont of Brugia malayi Asp-tRNAAsn/Glu-tRNAGln amidotransferase C subunit Get druggable targets OG5_131873 All targets in OG5_131873
Chlamydia trachomatis glutamyl-tRNA(Gln) amidotransferase subunit C Get druggable targets OG5_131873 All targets in OG5_131873
Mycobacterium ulcerans aspartyl/glutamyl-tRNA amidotransferase subunit C Get druggable targets OG5_131873 All targets in OG5_131873
Mycobacterium leprae PROBABLE GLUTAMYL-TRNA(GLN) AMIDOTRANSFERASE (SUBUNIT C) GATC (Glu-ADT SUBUNIT C) Get druggable targets OG5_131873 All targets in OG5_131873
Mycobacterium tuberculosis Probable glutamyl-tRNA(GLN) amidotransferase (subunit C) GatC (Glu-ADT subunit C) Get druggable targets OG5_131873 All targets in OG5_131873
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Plasmodium knowlesi Plasmodium exported protein, unknown function Glutamyl-tRNA(Gln) amidotransferase subunit C   100 aa 94 aa 25.5 %
Trichomonas vaginalis conserved hypothetical protein Glutamyl-tRNA(Gln) amidotransferase subunit C   100 aa 89 aa 22.5 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus granulosus muscleblind protein 0.015 0.3345 1
Loa Loa (eye worm) hypothetical protein 0.015 0.3345 1
Toxoplasma gondii phosphofructokinase PFKII 0.003 0.0006 1
Leishmania major ATP-dependent phosphofructokinase 0.0109 0.2213 0.5
Brugia malayi aspartyl/glutamyl-tRNA(Asn/Gln) amidotransferase subunit C 0.0131 0.2819 0.8427
Brugia malayi chromobox protein homolog 3 0.0039 0.0275 0.0823
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0096 0.1845 0.5517
Plasmodium falciparum ATP-dependent 6-phosphofructokinase 0.003 0.0006 1
Echinococcus granulosus chromobox protein 1 0.007 0.1127 0.337
Trichomonas vaginalis chromobox protein, putative 0.007 0.1127 0.5081
Loa Loa (eye worm) heterochromatin protein 1 0.007 0.1127 0.337
Schistosoma mansoni jumonji/arid domain-containing protein 0.0035 0.0171 0.0253
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0096 0.1845 0.5517
Loa Loa (eye worm) jmjC domain-containing protein 0.006 0.0864 0.2582
Echinococcus granulosus L aminoadipate semialdehyde 0.0084 0.1502 0.4491
Loa Loa (eye worm) hypothetical protein 0.0039 0.0275 0.0823
Brugia malayi 6-phosphofructokinase 0.0109 0.2213 0.6616
Brugia malayi Muscleblind-like protein 0.015 0.3345 1
Echinococcus multilocularis muscleblind protein 0.015 0.3345 1
Schistosoma mansoni 6-phosphofructokinase 0.0109 0.2213 0.3285
Trichomonas vaginalis chromobox protein, putative 0.007 0.1127 0.5081
Echinococcus multilocularis lysine specific demethylase 5A 0.0035 0.0171 0.051
Brugia malayi jmjC domain containing protein 0.0035 0.0171 0.051
Trichomonas vaginalis chromobox protein, putative 0.0042 0.0358 0.1595
Onchocerca volvulus Heterochromatin protein 1 homolog 0.0039 0.0275 0.1834
Brugia malayi phosphofructokinase 0.0109 0.2213 0.6616
Onchocerca volvulus Heterochromatin protein 1 homolog 0.0042 0.0358 0.2383
Mycobacterium ulcerans aspartyl/glutamyl-tRNA amidotransferase subunit C 0.0391 1 1
Entamoeba histolytica phosphofructokinase, putative 0.0109 0.2213 1
Trichomonas vaginalis phosphofructokinase, putative 0.0109 0.2213 1
Schistosoma mansoni chromobox protein 0.007 0.1127 0.1673
Loa Loa (eye worm) 6-phosphofructokinase 0.0109 0.2213 0.6616
Schistosoma mansoni chromobox protein 0.007 0.1127 0.1673
Echinococcus multilocularis 6 phosphofructokinase 0.0109 0.2213 0.6616
Trichomonas vaginalis phosphofructokinase, putative 0.0109 0.2213 1
Loa Loa (eye worm) jmjC domain-containing protein 0.0035 0.0171 0.051
Brugia malayi jmjC domain containing protein 0.0096 0.1845 0.5517
Echinococcus multilocularis L aminoadipate semialdehyde 0.0084 0.1502 0.4491
Onchocerca volvulus 0.0084 0.1502 1
Echinococcus granulosus jumonji domain containing protein 0.0041 0.0318 0.095
Trichomonas vaginalis conserved hypothetical protein 0.0039 0.0275 0.1221
Schistosoma mansoni hypothetical protein 0.0273 0.6736 1
Brugia malayi Heterochromatin protein 1 0.007 0.1127 0.337
Trichomonas vaginalis conserved hypothetical protein 0.0039 0.0275 0.1221
Schistosoma mansoni 6-phosphofructokinase 0.0109 0.2213 0.3285
Brugia malayi aminoadipate-semialdehyde dehydrogenase-phosphopantetheinyl transferase 0.0084 0.1502 0.4491
Echinococcus granulosus 6 phosphofructokinase 0.0109 0.2213 0.6616
Onchocerca volvulus 0.0031 0.0041 0.0271
Echinococcus multilocularis chromobox protein 1 0.007 0.1127 0.337
Loa Loa (eye worm) hypothetical protein 0.005 0.0579 0.1732
Entamoeba histolytica phosphofructokinase, putative 0.0109 0.2213 1
Brugia malayi 6-phosphofructokinase 0.0109 0.2213 0.6616
Echinococcus multilocularis chromobox protein 1 0.007 0.1127 0.337
Plasmodium vivax 6-phosphofructokinase, putative 0.003 0.0006 1
Trichomonas vaginalis phosphofructokinase, putative 0.0109 0.2213 1
Toxoplasma gondii 6-phosphofructokinase 0.003 0.0006 1
Mycobacterium leprae PROBABLE GLUTAMYL-TRNA(GLN) AMIDOTRANSFERASE (SUBUNIT C) GATC (Glu-ADT SUBUNIT C) 0.0391 1 1
Schistosoma mansoni aminoadipate-semialdehyde dehydrogenase 0.0084 0.1502 0.223
Trypanosoma cruzi ATP-dependent 6-phosphofructokinase, glycosomal 0.0109 0.2213 0.5
Loa Loa (eye worm) hypothetical protein 0.0031 0.0041 0.0122
Treponema pallidum diphosphate--fructose-6-phosphate 1-phosphotransferase 0.0109 0.2213 1
Trichomonas vaginalis phosphofructokinase, putative 0.0109 0.2213 1
Loa Loa (eye worm) hypothetical protein 0.015 0.3345 1
Loa Loa (eye worm) phosphofructokinase 0.0109 0.2213 0.6616
Giardia lamblia Pyrophosphate-fructose 6-phosphate 1-phosphotransferase alpha subunit 0.003 0.0006 1
Trichomonas vaginalis chromobox protein, putative 0.0042 0.0358 0.1595
Loa Loa (eye worm) hypothetical protein 0.0084 0.1502 0.4491
Schistosoma mansoni jumonji/arid domain-containing protein 0.0035 0.0171 0.0253
Entamoeba histolytica phosphofructokinase, putative 0.0109 0.2213 1
Echinococcus multilocularis muscleblind protein 1 0.015 0.3345 1
Echinococcus multilocularis jumonji domain containing protein 0.0041 0.0318 0.095
Loa Loa (eye worm) hypothetical protein 0.0131 0.2819 0.8427
Wolbachia endosymbiont of Brugia malayi Asp-tRNAAsn/Glu-tRNAGln amidotransferase C subunit 0.0391 1 0.5
Echinococcus granulosus lysine specific demethylase 5A 0.0035 0.0171 0.051
Schistosoma mansoni jumonji domain containing protein 0.0076 0.1299 0.1929
Mycobacterium tuberculosis Probable glutamyl-tRNA(GLN) amidotransferase (subunit C) GatC (Glu-ADT subunit C) 0.0259 0.637 1
Plasmodium falciparum ATP-dependent 6-phosphofructokinase 0.003 0.0006 1
Loa Loa (eye worm) 6-phosphofructokinase 0.0109 0.2213 0.6616
Plasmodium vivax 6-phosphofructokinase, putative 0.003 0.0006 1
Trypanosoma brucei RNA helicase, putative 0.0273 0.6736 1
Echinococcus granulosus chromobox protein 1 0.007 0.1127 0.337
Toxoplasma gondii phosphofructokinase domain-containing protein 0.003 0.0006 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.05 uM In vitro inhibitory concentration against transferase activity of bacterial Glu-tRNA-Gln amidotransferase (Glu-AdT) ChEMBL. 11549469
IC50 (binding) = 0.05 uM In vitro inhibitory concentration against transferase activity of bacterial Glu-tRNA-Gln amidotransferase (Glu-AdT) ChEMBL. 11549469
IC50 (binding) = 1.3 uM In vitro inhibitory concentration against Glutaminase activity of bacterial Glu-tRNA-Gln amidotransferase (Glu-AdT) ChEMBL. 11549469
IC50 (binding) = 1.3 uM In vitro inhibitory concentration against Glutaminase activity of bacterial Glu-tRNA-Gln amidotransferase (Glu-AdT) ChEMBL. 11549469
IC50 (functional) > 100 uM Tested for mammalian cellular toxicity expressed as IC50 ChEMBL. 11549469
MIC (functional) = 2 ug ml-1 Tested for minimal growth inhibitory concentration against Streptococcus pneumoniae ATCC 49619 ChEMBL. 11549469
MIC (functional) = 3 ug ml-1 Tested for minimal growth inhibitory concentration against Enterobacter faecalis ATCC 29212 ChEMBL. 11549469
MIC (functional) = 6 ug ml-1 Tested for minimal growth inhibitory concentration against Streptococcus pyogenes ATCC 13709 ChEMBL. 11549469
MIC (functional) = 32 ug ml-1 Tested for minimal growth inhibitory concentration against Helicobacter pylori ATCC 43629 ChEMBL. 11549469
MIC (functional) > 64 ug ml-1 Tested for minimal growth inhibitory concentration against Staphylococcus aureus ATCC 29213 ChEMBL. 11549469
MIC (functional) > 64 ug ml-1 Tested for minimal growth inhibitory concentration against Staphylococcus aureus ATCC 25923 ChEMBL. 11549469
MIC (functional) > 64 ug ml-1 Tested for minimal growth inhibitory concentration against Staphylococcus aureus ATCC 4330 ChEMBL. 11549469
MIC (functional) > 64 ug ml-1 Tested for minimal growth inhibitory concentration against S. carnosus ATCC 51365 ChEMBL. 11549469
MIC (functional) > 64 ug ml-1 Tested for minimal growth inhibitory concentration against S. epidermidis ATCC 12228 ChEMBL. 11549469
MIC (functional) > 64 ug ml-1 Tested for minimal growth inhibitory concentration against S. epidermidis ATCC 51625 ChEMBL. 11549469
MIC (functional) > 64 ug ml-1 Minimum inhibitory concentration against Escherichia coli strain tolC ChEMBL. 11549469
MIC (functional) > 64 ug ml-1 Minimum inhibitory concentration against Escherichia coli strain SM101 ChEMBL. 11549469
MIC (functional) > 64 ug ml-1 Minimum inhibitory concentration against Escherichia coli strain tolC ChEMBL. 11549469
MIC (functional) > 64 ug ml-1 Minimum inhibitory concentration against Escherichia coli strain SM101 ChEMBL. 11549469

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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