TDR Targets

Basic information

Technical information

TDR Targets ID: 952898
Name: (2S)-2-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethyl amino]pentanedioic acid
MW: 289.325 | Formula: C13H23NO6
H donors: 3 H acceptors: 4 LogP: -1.81 Rotable bonds: 8
Rule of 5 violations (Lipinski): 1
SMILES: OC(=O)[C@H](CCC(=O)O)NCCC1OCC(CO1)(C)C
InChi: 1S/C13H23NO6/c1-13(2)7-19-11(20-8-13)5-6-14-9(12(17)18)3-4-10(15)16/h9,11,14H,3-8H2,1-2H3,(H,15,16)(H,17,18)/t9-/m0/s1
InChiKey: ASLFLZOHIMUZDE-VIFPVBQESA-N

Network

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Target Layer

Model Organisms

Species	Viewmode
Arabidopsis thaliana
Caenorhabditis elegans
Dictyostelium discoideum
Drosophila melanogaster
Escherichia coli
Homo sapiens
Mus musculus
Oryza sativa
Saccharomyces cerevisiae
Schmidtea mediterranea
Other organisms

TDR Pathogens:

Species	Viewmode
Brugia malayi
Chlamydia trachomatis
Echinococcus granulosus
Entamoeba histolytica
Echinococcus multilocularis
Giardia lamblia
Leishmania major
Loa Loa (eye worm)
Mycobacterium leprae
Mycobacterium tuberculosis
Mycobacterium ulcerans
Onchocerca volvulus
Plasmodium falciparum
Plasmodium vivax
Schistosoma mansoni
Trypanosoma brucei
Trypanosoma cruzi
Toxoplasma gondii
Treponema pallidum
Trichomonas vaginalis
Wolbachia endosymbiont of Brugia malayi

Other Pathogens:

Species	Viewmode
Babesia bovis
Candida albicans
Cryptosporidium hominis
Cryptosporidium parvum
Leishmania braziliensis
Leishmania donovani
Leishmania infantum
Leishmania mexicana
Neospora caninum
Plasmodium berghei
Plasmodium knowlesi
Plasmodium yoelii
Schistosoma japonicum
Trypanosoma brucei gambiense
Trypanosoma congolense
Theileria parva

Compound Layer

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Clustering layers

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Synonyms

(2S)-2-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethylamino]glutaric acid

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

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Entamoeba histolytica	acyl-coA synthetase, putative	0.0024	0.1677	0.5772
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0008	0.0065	0.0222
Echinococcus multilocularis	FTZ F1 nuclear receptor protein	0.0008	0.0065	0.0222
Brugia malayi	photoreceptor-specific nuclear receptor	0.0008	0.0065	0.0222
Echinococcus multilocularis	COUP TF:Svp nuclear hormone receptor	0.0008	0.0065	0.0222
Loa Loa (eye worm)	hypothetical protein	0.0013	0.0557	0.2779
Loa Loa (eye worm)	hypothetical protein	0.0024	0.1677	0.8371
Loa Loa (eye worm)	hypothetical protein	0.0008	0.0065	0.0322
Loa Loa (eye worm)	cytoplasmic intermediate filament protein	0.0014	0.075	0.3742
Echinococcus multilocularis	ecdysone induced protein 78C	0.0008	0.0065	0.0222
Trypanosoma brucei	long-chain-fatty-acid-CoA ligase, putative	0.0007	0	0.5
Brugia malayi	Nuclear hormone receptor family member nhr-14	0.0008	0.0065	0.0222
Mycobacterium ulcerans	acyl-CoA synthetase	0.0024	0.1677	0.1677
Brugia malayi	Nuclear hormone receptor family member nhr-49	0.0008	0.0065	0.0222
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0008	0.0065	0.0222
Trichomonas vaginalis	antibiotic synthetase, putative	0.0007	0	0.5
Echinococcus granulosus	FTZ F1 nuclear receptor protein	0.0008	0.0065	0.0222
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0008	0.0065	0.0222
Loa Loa (eye worm)	hypothetical protein	0.0008	0.0065	0.0322
Schistosoma mansoni	transcription factor LCR-F1	0.0036	0.2906	1
Loa Loa (eye worm)	hypothetical protein	0.0018	0.1077	0.5375
Chlamydia trachomatis	acylglycerophosphoethanolamine acyltransferase	0.0018	0.1077	0.5
Plasmodium vivax	acyl-CoA synthetase, putative	0.0018	0.1077	1
Schistosoma mansoni	nuclear hormone receptor nor-1/nor-2	0.0008	0.0065	0.0222
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD7 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0017	0.098	0.102
Echinococcus granulosus	lamin dm0	0.0027	0.2004	0.6895
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD5 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0017	0.098	0.102
Leishmania major	4-coumarate:coa ligase-like protein	0.0024	0.1677	1
Trypanosoma cruzi	acetyl-CoA synthetase, putative	0.0007	0	0.5
Loa Loa (eye worm)	intermediate filament protein	0.0027	0.2004	1
Onchocerca volvulus		0.0024	0.1677	0.8371
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD35 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0017	0.098	0.102
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD3 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0017	0.098	0.102
Entamoeba histolytica	acyl-CoA synthetase, putative	0.0024	0.1677	0.5772
Loa Loa (eye worm)	intermediate filament tail domain-containing protein	0.0027	0.2004	1
Echinococcus granulosus	intermediate filament protein	0.0027	0.2004	0.6895
Loa Loa (eye worm)	hypothetical protein	0.0024	0.1677	0.8371
Schistosoma mansoni	photoreceptor-specific nuclear receptor related	0.0008	0.0065	0.0222
Mycobacterium ulcerans	fatty-acid-CoA ligase	0.0018	0.1077	0.1077
Mycobacterium ulcerans	3-ketoacyl-ACP reductase	0.0103	0.9613	0.9613
Toxoplasma gondii	propionate-CoA ligase	0.0007	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0008	0.0065	0.0322
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.0008	0.0065	0.0322
Leishmania major	4-coumarate:coa ligase-like protein	0.0024	0.1677	1
Loa Loa (eye worm)	hypothetical protein	0.0027	0.1954	0.9753
Onchocerca volvulus		0.0008	0.0065	0.0322
Toxoplasma gondii	AMP-binding enzyme domain-containing protein	0.0007	0	0.5
Brugia malayi	intermediate filament protein	0.0027	0.2004	0.6895
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.0008	0.0065	0.0322
Schistosoma mansoni	intermediate filament proteins	0.0027	0.2004	0.6895
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0036	0.2906	1
Echinococcus multilocularis	FTZ F1 alpha	0.0008	0.0065	0.0222
Mycobacterium tuberculosis	Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase)	0.0024	0.1677	0.1745
Schistosoma mansoni	lamin	0.0027	0.2004	0.6895
Schistosoma mansoni	Tr4/Tr2 (homologue)	0.0008	0.0065	0.0222
Brugia malayi	nuclear receptor NHR-88	0.0008	0.0065	0.0222
Toxoplasma gondii	Acetyl-coenzyme A synthetase 2, putative	0.0007	0	0.5
Brugia malayi	nuclear hormone receptor	0.0008	0.0065	0.0222
Mycobacterium tuberculosis	Probable short-chain type dehydrogenase/reductase	0.0103	0.9613	1
Entamoeba histolytica	hypothetical protein	0.0036	0.2906	1
Brugia malayi	hypothetical protein	0.0036	0.2906	1
Plasmodium falciparum	acyl-CoA synthetase	0.0018	0.1077	1
Brugia malayi	Intermediate filament tail domain containing protein	0.0027	0.2004	0.6895
Loa Loa (eye worm)	hypothetical protein	0.0008	0.0065	0.0322
Brugia malayi	Nuclear hormone receptor family member nhr-31	0.0008	0.0065	0.0222
Entamoeba histolytica	hypothetical protein	0.0036	0.2906	1
Brugia malayi	Nuclear hormone receptor family member nhr-40	0.0008	0.0065	0.0222
Loa Loa (eye worm)	hypothetical protein	0.0018	0.1077	0.5375
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0008	0.0065	0.0222
Mycobacterium ulcerans	acyl-CoA synthetase	0.0024	0.1677	0.1677
Schistosoma mansoni	hypothetical protein	0.0036	0.2906	1
Brugia malayi	AMP-binding enzyme family protein	0.0024	0.1677	0.5772
Echinococcus multilocularis	thyroid hormone receptor alpha	0.0008	0.0065	0.0222
Loa Loa (eye worm)	hypothetical protein	0.0008	0.0065	0.0322
Onchocerca volvulus		0.0027	0.2004	1
Mycobacterium ulcerans	fatty-acid-CoA ligase	0.0024	0.1677	0.1677
Mycobacterium ulcerans	short-chain type dehydrogenase/reductase	0.0103	0.9613	0.9613
Loa Loa (eye worm)	hypothetical protein	0.0024	0.1677	0.8371
Mycobacterium tuberculosis	Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase)	0.0018	0.1077	0.112
Echinococcus multilocularis	hepatocyte nuclear factor 4 alpha	0.0008	0.0065	0.0222
Mycobacterium ulcerans	hypothetical protein	0.0024	0.1677	0.1677
Echinococcus granulosus	COUP TF:Svp nuclear hormone receptor	0.0008	0.0065	0.0222
Brugia malayi	steroid hormone receptor	0.0008	0.0065	0.0222
Trypanosoma brucei	acetyl-CoA synthetase, putative	0.0007	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0018	0.1077	0.5375
Loa Loa (eye worm)	hypothetical protein	0.0013	0.0557	0.2779
Onchocerca volvulus		0.0027	0.2004	1
Echinococcus multilocularis	lamin	0.0027	0.2004	0.6895
Onchocerca volvulus	Bile acid receptor homolog	0.0008	0.0065	0.0322
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.0008	0.0065	0.0322
Echinococcus granulosus	retinoic acid receptor rxr beta a	0.0008	0.0065	0.0222
Mycobacterium ulcerans	long-chain-fatty-acid-CoA ligase	0.0024	0.1677	0.1677
Brugia malayi	Nuclear hormone receptor family member nhr-1	0.0008	0.0065	0.0222
Loa Loa (eye worm)	hypothetical protein	0.0018	0.1077	0.5375
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0008	0.0065	0.0222
Loa Loa (eye worm)	hypothetical protein	0.0008	0.0065	0.0322
Entamoeba histolytica	hypothetical protein	0.0036	0.2906	1
Loa Loa (eye worm)	hypothetical protein	0.0008	0.0065	0.0322
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0008	0.0065	0.0222
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0008	0.0065	0.0222
Onchocerca volvulus	Protein ultraspiracle homolog	0.0008	0.0065	0.0322
Entamoeba histolytica	acyl-CoA synthetase, putative	0.0024	0.1677	0.5772
Brugia malayi	Nuclear hormone receptor family member nhr-3	0.0008	0.0065	0.0222
Echinococcus multilocularis	musashi	0.0027	0.2004	0.6895
Schistosoma mansoni	nuclear hormone receptor	0.0008	0.0065	0.0222
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.0008	0.0065	0.0322
Entamoeba histolytica	hypothetical protein	0.0036	0.2906	1
Trichomonas vaginalis	antibiotic synthetase, putative	0.0007	0	0.5
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0008	0.0065	0.0222
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0008	0.0065	0.0222
Loa Loa (eye worm)	hypothetical protein	0.0008	0.0065	0.0322
Mycobacterium leprae	PROBABLE FATTY-ACID-CoA LIGASE FADD7 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE)	0.0024	0.1677	1
Echinococcus granulosus	lamin	0.0027	0.2004	0.6895
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.0008	0.0065	0.0322
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0008	0.0065	0.0222
Trypanosoma cruzi	long-chain-fatty-acid-CoA ligase, putative	0.0007	0	0.5
Mycobacterium ulcerans	long-chain-fatty-acid--CoA ligase	0.0024	0.1677	0.1677
Schistosoma mansoni	coup transcription factor	0.0008	0.0065	0.0222
Schistosoma mansoni	RAR-like nuclear receptor	0.0008	0.0065	0.0222
Schistosoma mansoni	thyroid hormone receptor	0.0008	0.0065	0.0222
Schistosoma mansoni	thyroid hormone receptor	0.0008	0.0065	0.0222
Loa Loa (eye worm)	hypothetical protein	0.0013	0.0606	0.3026
Brugia malayi	AMP-binding enzyme family protein	0.0024	0.1677	0.5772
Schistosoma mansoni	retinoic acid receptor RXR	0.0008	0.0065	0.0222
Brugia malayi	Steroid receptor seven-up type 2	0.0008	0.0065	0.0222
Trypanosoma cruzi	acetyl-CoA synthetase, putative	0.0007	0	0.5
Onchocerca volvulus	Steroid hormone receptor family member cnr14 homolog	0.0008	0.0065	0.0322
Echinococcus granulosus	FTZ F1 alpha	0.0008	0.0065	0.0222
Mycobacterium leprae	PROBABLE FATTY-ACID-CoA LIGASE FADD2 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE)	0.0024	0.1677	1
Brugia malayi	ecdysteroid receptor	0.0008	0.0065	0.0222
Echinococcus multilocularis	lamin dm0	0.0027	0.2004	0.6895
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0036	0.2906	1
Brugia malayi	Nuclear hormone receptor-like 1	0.0008	0.0065	0.0222
Leishmania major	4-coumarate:coa ligase-like protein	0.0024	0.1677	1
Brugia malayi	AMP-binding enzyme family protein	0.0024	0.1677	0.5772
Echinococcus multilocularis	cytoplasmic intermediate filament protein	0.0013	0.0606	0.2086
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.0008	0.0065	0.0322
Trypanosoma cruzi	long-chain-fatty-acid-CoA ligase, putative	0.0007	0	0.5
Mycobacterium ulcerans	acyl-CoA synthetase	0.0024	0.1677	0.1677
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0008	0.0065	0.0222
Echinococcus granulosus	ecdysone induced protein 78C	0.0008	0.0065	0.0222
Echinococcus granulosus	cytoplasmic intermediate filament protein	0.0013	0.0606	0.2086
Echinococcus granulosus	hepatocyte nuclear factor 4 alpha	0.0008	0.0065	0.0222
Loa Loa (eye worm)	hypothetical protein	0.0018	0.1077	0.5375
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.0008	0.0065	0.0222
Schistosoma mansoni	lamin	0.0027	0.2004	0.6895
Loa Loa (eye worm)	hypothetical protein	0.0027	0.2004	1
Loa Loa (eye worm)	steroid hormone receptor	0.0008	0.0065	0.0322
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0024	0.1677	0.1745
Brugia malayi	Nuclear hormone receptor family member nhr-41	0.0008	0.0065	0.0222
Mycobacterium ulcerans	long-chain fatty-acid CoA ligase	0.0024	0.1677	0.1677
Echinococcus multilocularis	Nuclear hormone receptor family member nhr 41	0.0008	0.0065	0.0222
Schistosoma mansoni	nuclear receptor 2DBD-gamma	0.0008	0.0065	0.0222
Schistosoma mansoni	steroid hormone receptor ad4bp	0.0008	0.0065	0.0222
Onchocerca volvulus		0.0011	0.0387	0.193
Brugia malayi	cytoplasmic intermediate filament protein	0.0014	0.075	0.258
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.0008	0.0065	0.0322
Echinococcus granulosus	Nuclear hormone receptor family member nhr 41	0.0008	0.0065	0.0222

Activities

No activities found for this compound.

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

ChEMBL: CHEMBL451755

Bibliographic References

No literature references available for this target.

If you have references for this compound, please enter them in a user comment (below) or Contact us.

Detailed information for compound 952898