TDR Targets

Basic information

Technical information

TDR Targets ID: 66507
Name: (2S)-3-phenyl-2-[(2S)-thiiran-2-yl]propanoic acid
MW: 208.277 | Formula: C11H12O2S
H donors: 1 H acceptors: 2 LogP: 2.2 Rotable bonds: 4
Rule of 5 violations (Lipinski): 1
SMILES: OC(=O)[C@@H]([C@@H]1SC1)Cc1ccccc1
InChi: 1S/C11H12O2S/c12-11(13)9(10-7-14-10)6-8-4-2-1-3-5-8/h1-5,9-10H,6-7H2,(H,12,13)/t9-,10-/m1/s1
InChiKey: VHDITPBARSXOMX-NXEZZACHSA-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)-3-phenyl-2-[(2S)-2-thiiranyl]propanoic acid
(2S)-3-phenyl-2-[(2S)-thiiran-2-yl]propionic 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
Echinococcus multilocularis	serine threonine protein kinase nrc serine threonine protein kinase gad	0.0167	0.2412	0.2412
Echinococcus granulosus	NDR protein kinase	0.0178	0.2641	0.2641
Trypanosoma cruzi	Protein kinase B	0.0171	0.2502	1
Trichomonas vaginalis	serine/threonine-protein kinase ypk, putative	0.0048	0.0019	0.0031
Trichomonas vaginalis	AGC family protein kinase	0.0048	0.0019	0.0031
Trichomonas vaginalis	AGC family protein kinase	0.0048	0.0019	0.0031
Echinococcus multilocularis	serine:threonine protein kinase 38	0.0178	0.2641	0.2641
Brugia malayi	Cytochrome P450 family protein	0.0061	0.0265	0.0409
Entamoeba histolytica	PH domain containing protein kinase, putative	0.0171	0.2502	0.4068
Brugia malayi	Protein kinase domain containing protein	0.0222	0.3536	0.5453
Trichomonas vaginalis	AGC family protein kinase	0.0053	0.0109	0.0181
Echinococcus multilocularis	ribosomal protein S6 kinase alpha 3	0.0541	1	1
Trichomonas vaginalis	AGC family protein kinase	0.0048	0.0019	0.0031
Trichomonas vaginalis	serine/threonine-protein kinase, putative	0.0048	0.0019	0.0031
Echinococcus multilocularis	protein kinase c epsilon type	0.0178	0.2641	0.2641
Entamoeba histolytica	protein kinase, putative	0.034	0.5929	0.9848
Trichomonas vaginalis	AGC family protein kinase	0.0048	0.0019	0.0031
Trichomonas vaginalis	AGC family protein kinase	0.0053	0.0109	0.0181
Schistosoma mansoni	serine/threonine kinase	0.0178	0.2641	0.2641
Trichomonas vaginalis	cAMP-dependent protein kinase catalytic subunit, putative	0.0048	0.0019	0.0031
Loa Loa (eye worm)	AGC/DMPK/GEK protein kinase	0.0178	0.2641	0.2641
Echinococcus multilocularis	protein kinase c iota type	0.0178	0.2641	0.2641
Trichomonas vaginalis	AGC family protein kinase	0.0053	0.0109	0.0181
Trichomonas vaginalis	AGC family protein kinase	0.0048	0.0019	0.0031
Loa Loa (eye worm)	AGC/RSK/P70 protein kinase	0.034	0.5929	0.5929
Echinococcus multilocularis	ribosomal protein s6 kinase beta 1	0.0178	0.2641	0.2641
Trichomonas vaginalis	AGC family protein kinase	0.0048	0.0019	0.0031
Trichomonas vaginalis	AGC family protein kinase	0.0053	0.0109	0.0181
Trichomonas vaginalis	AGC family protein kinase	0.0053	0.0109	0.0181
Brugia malayi	Protein kinase domain containing protein	0.0344	0.6019	0.9284
Schistosoma mansoni	serine/threonine protein kinase	0.0178	0.2641	0.2641
Echinococcus granulosus	protein kinase c iota type	0.0178	0.2641	0.2641
Brugia malayi	ribosomal protein S6 kinase alpha 3	0.0367	0.6483	1
Echinococcus multilocularis	Glutaredoxin protein 5	0.0162	0.2324	0.2324
Echinococcus granulosus	serine threonine protein kinase nrc	0.0167	0.2412	0.2412
Trichomonas vaginalis	AGC family protein kinase	0.0222	0.3536	0.5874
Trichomonas vaginalis	AGC family protein kinase	0.0226	0.3626	0.6024
Trichomonas vaginalis	AGC family protein kinase	0.0344	0.6019	1
Trichomonas vaginalis	serine/threonine-protein kinase sgk, putative	0.0218	0.3448	0.5728
Entamoeba histolytica	protein kinase 2, putative	0.0167	0.2412	0.3916
Trichomonas vaginalis	AGC family protein kinase	0.0053	0.0109	0.0181
Echinococcus granulosus	protein kinase c epsilon type	0.0178	0.2641	0.2641
Trichomonas vaginalis	AGC family protein kinase	0.0053	0.0109	0.0181
Trichomonas vaginalis	AGC family protein kinase	0.0053	0.0109	0.0181
Schistosoma mansoni	serine/threonine protein kinase	0.0541	1	1
Trichomonas vaginalis	AGC family protein kinase	0.0048	0.0019	0.0031
Trypanosoma cruzi	rac serine-threonine kinase, putative	0.0171	0.2502	1
Echinococcus multilocularis	rac serine:threonine kinase	0.0171	0.2502	0.2502
Loa Loa (eye worm)	AGC/NDR protein kinase	0.0178	0.2641	0.2641
Entamoeba histolytica	protein kinase, putative	0.0344	0.6019	1
Echinococcus granulosus	nervana 2	0.0162	0.2324	0.2324
Echinococcus granulosus	protein kinase C gamma type	0.0178	0.2641	0.2641
Echinococcus granulosus	sodium:potassium dependent atpase beta subunit	0.0162	0.2324	0.2324
Trichomonas vaginalis	AGC family protein kinase	0.0048	0.0019	0.0031
Schistosoma mansoni	serine/threonine protein kinase	0.0178	0.2641	0.2641
Trichomonas vaginalis	AGC family protein kinase	0.0048	0.0019	0.0031
Trichomonas vaginalis	AGC family protein kinase	0.0048	0.0019	0.0031
Trichomonas vaginalis	AGC family protein kinase	0.0048	0.0019	0.0031
Echinococcus multilocularis	Ribosomal protein S6 kinase beta 2	0.0178	0.2641	0.2641
Trichomonas vaginalis	AGC family protein kinase	0.0048	0.0019	0.0031
Trichomonas vaginalis	AGC family protein kinase	0.0048	0.0019	0.0031
Loa Loa (eye worm)	AGC/PKC/ETA protein kinase	0.0178	0.2641	0.2641
Trichomonas vaginalis	AGC family protein kinase	0.0344	0.6019	1
Echinococcus multilocularis	serine threonine protein kinase	0.0178	0.2641	0.2641
Giardia lamblia	Kinase, AGC AKT	0.0367	0.6483	1
Trichomonas vaginalis	AGC family protein kinase	0.0344	0.6019	1
Loa Loa (eye worm)	hypothetical protein	0.0178	0.2641	0.2641
Echinococcus granulosus	Glutaredoxin protein 5	0.0162	0.2324	0.2324
Echinococcus multilocularis	serine:threonine protein kinase N2	0.0178	0.2641	0.2641
Trichomonas vaginalis	AGC family protein kinase	0.0048	0.0019	0.0031
Trichomonas vaginalis	AGC family protein kinase	0.0344	0.6019	1
Trichomonas vaginalis	AGC family protein kinase	0.0053	0.0109	0.0181
Brugia malayi	Protein kinase domain containing protein	0.0178	0.2641	0.4074
Loa Loa (eye worm)	cytochrome P450 family protein	0.0061	0.0265	0.0265
Leishmania major	rac serine-threonine kinase, putative,protein kinase, putative	0.0372	0.6574	1
Schistosoma mansoni	atypical protein kinase C	0.0178	0.2641	0.2641
Loa Loa (eye worm)	AGC/AKT protein kinase	0.0344	0.6019	0.6019
Echinococcus granulosus	serine/threonine protein kinase	0.0171	0.2502	0.2502
Echinococcus granulosus	Protein kinase C brain isozyme	0.0178	0.2641	0.2641
Echinococcus multilocularis	nervana 2	0.0162	0.2324	0.2324
Plasmodium falciparum	RAC-beta serine/threonine protein kinase	0.0167	0.2412	1
Trichomonas vaginalis	ribosomal protein S6 kinase, 90kD, polypeptide, putative	0.0053	0.0109	0.0181
Schistosoma mansoni	serine/threonine-protein kinase	0.0171	0.2502	0.2502
Trichomonas vaginalis	AGC family protein kinase	0.0178	0.2641	0.4388
Trichomonas vaginalis	AGC family protein kinase	0.0053	0.0109	0.0181
Trichomonas vaginalis	AGC family protein kinase	0.0053	0.0109	0.0181
Echinococcus multilocularis	nervana 2	0.0162	0.2324	0.2324
Schistosoma mansoni	serine/threonine protein kinase	0.0178	0.2641	0.2641
Echinococcus granulosus	serine:threonine protein kinase N2	0.0178	0.2641	0.2641
Trypanosoma cruzi	rac serine-threonine kinase, putative	0.0167	0.2412	0.9639
Trichomonas vaginalis	AGC family protein kinase	0.0048	0.0019	0.0031
Loa Loa (eye worm)	AGC/PKN protein kinase	0.0178	0.2641	0.2641
Echinococcus multilocularis	Protein kinase C, brain isozyme	0.0178	0.2641	0.2641
Trichomonas vaginalis	AGC family protein kinase	0.0053	0.0109	0.0181
Trichomonas vaginalis	AGC family protein kinase	0.0048	0.0019	0.0031
Echinococcus granulosus	nervana 2	0.0162	0.2324	0.2324
Entamoeba histolytica	protein kinase, putative	0.0178	0.2641	0.4303
Trichomonas vaginalis	AGC family protein kinase	0.0053	0.0109	0.0181
Trichomonas vaginalis	AGC family protein kinase	0.0048	0.0019	0.0031
Trichomonas vaginalis	3-phosphoinositide dependent protein kinase-1, putative	0.0053	0.0109	0.0181
Plasmodium vivax	rac-beta serine/threonine protein kinase, putative	0.0167	0.2412	1
Trichomonas vaginalis	AGC family protein kinase	0.0344	0.6019	1
Echinococcus granulosus	calcium:calmodulin dependent protein kinase	0.0167	0.2412	0.2412
Trichomonas vaginalis	AGC family protein kinase	0.0053	0.0109	0.0181
Schistosoma mansoni	serine/threonine-protein kinase	0.0171	0.2502	0.2502
Echinococcus granulosus	ribosomal protein s6 kinase beta 1	0.0178	0.2641	0.2641
Trichomonas vaginalis	AGC family protein kinase	0.0053	0.0109	0.0181
Trypanosoma brucei	rac serine-threonine kinase, putative	0.0344	0.6019	1
Schistosoma mansoni	serine/threonine protein kinase	0.0178	0.2641	0.2641
Loa Loa (eye worm)	AGC/RSK/RSK protein kinase	0.0541	1	1
Trichomonas vaginalis	AGC family protein kinase	0.0053	0.0109	0.0181
Schistosoma mansoni	serine/threonine protein kinase	0.0178	0.2641	0.2641
Echinococcus granulosus	Ribosomal protein S6 kinase beta 2	0.0178	0.2641	0.2641
Trichomonas vaginalis	AGC family protein kinase	0.0344	0.6019	1
Brugia malayi	p70 ribosomal S6 kinase beta	0.034	0.5929	0.9145
Entamoeba histolytica	PH domain containing protein kinase, putative	0.0171	0.2502	0.4068
Brugia malayi	protein kinase C II.	0.0178	0.2641	0.4074
Echinococcus multilocularis	serine:threonine protein kinase N2	0.0178	0.2641	0.2641
Entamoeba histolytica	protein kinase, putative	0.0344	0.6019	1
Giardia lamblia	Kinase, AGC PKA	0.0167	0.2412	0.372
Trichomonas vaginalis	AGC family protein kinase	0.0053	0.0109	0.0181
Echinococcus multilocularis	sodium:potassium dependent atpase beta subunit	0.0162	0.2324	0.2324
Trichomonas vaginalis	AGC family protein kinase	0.0048	0.0019	0.0031
Toxoplasma gondii	AGC kinase	0.034	0.5929	1
Trichomonas vaginalis	AGC family protein kinase	0.0344	0.6019	1
Brugia malayi	Hr1 repeat family protein	0.0178	0.2641	0.4074
Schistosoma mansoni	serine/threonine protein kinase	0.0178	0.2641	0.2641
Trichomonas vaginalis	AGC family protein kinase	0.0048	0.0019	0.0031
Trichomonas vaginalis	AGC family protein kinase	0.0222	0.3536	0.5874
Loa Loa (eye worm)	AGC/RSK/MSK protein kinase	0.0222	0.3536	0.3536

Activities

Activity type	Activity value	Assay description	Source	Reference
K inact (binding)	= 1.31 min-1	Inhibitory activity of the compound against Carboxypeptidase A (CPA)	ChEMBL.	No reference
Ki (binding)	= 94 uM	Inhibitory activity of the compound against Carboxypeptidase A (CPA)	ChEMBL.	No reference

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

PubChem: 10375778

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 66507