TDR Targets

Basic information

Technical information

TDR Targets ID: 290816
Name: 2-anilino-3-sulfanylpropanoic acid
MW: 197.254 | Formula: C9H11NO2S
H donors: 2 H acceptors: 2 LogP: 1.82 Rotable bonds: 4
Rule of 5 violations (Lipinski): 1
SMILES: SCC(C(=O)O)Nc1ccccc1
InChi: 1S/C9H11NO2S/c11-9(12)8(6-13)10-7-4-2-1-3-5-7/h1-5,8,10,13H,6H2,(H,11,12)
InChiKey: LGEYIBKMWLDPJV-UHFFFAOYSA-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

2-anilino-3-sulfanyl-propanoic acid
2-anilino-3-mercaptopropanoic acid
2-phenylazanyl-3-sulfanyl-propanoic acid
2-anilino-3-mercapto-propionic acid
2-(phenylamino)-3-sulfanylpropanoic acid
2-(phenylamino)-3-sulfanyl-propanoic acid
3-mercapto-2-(phenylamino)propanoic acid
3-mercapto-2-(phenylamino)propionic acid

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Bos taurus	Carboxypeptidase A1	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

No druggable targets predicted by orthology data

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Echinococcus granulosus	subfamily M14A unassigned peptidase	Carboxypeptidase A1	419 aa	403 aa	32.3 %
Candida albicans	potential zinc carboxypeptidase similar to S. cerevisiae ECM14	Carboxypeptidase A1	419 aa	361 aa	28.0 %
Onchocerca volvulus		Carboxypeptidase A1	419 aa	439 aa	30.5 %
Echinococcus multilocularis	subfamily M14A unassigned peptidase	Carboxypeptidase A1	419 aa	422 aa	31.3 %
Candida albicans	potential zinc carboxypeptidase similar to S. cerevisiae ECM14	Carboxypeptidase A1	419 aa	361 aa	28.0 %
Onchocerca volvulus		Carboxypeptidase A1	419 aa	448 aa	29.7 %
Onchocerca volvulus	Vacuolar protein sorting-associated protein 51 homolog	Carboxypeptidase A1	419 aa	427 aa	34.0 %
Drosophila melanogaster	CG4017 gene product from transcript CG4017-RA	Carboxypeptidase A1	419 aa	417 aa	35.5 %
Schistosoma japonicum	ko:K01290 carboxypeptidase A [EC3.4.17.1], putative	Carboxypeptidase A1	419 aa	423 aa	31.7 %
Onchocerca volvulus	Replication factor C subunit 1 homolog	Carboxypeptidase A1	419 aa	441 aa	33.8 %
Onchocerca volvulus		Carboxypeptidase A1	419 aa	422 aa	36.3 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Onchocerca volvulus		0.0068	0.0387	0.0574
Echinococcus granulosus	arachidonate 5 lipoxygenase	0.0233	0.256	0.4382
Schistosoma mansoni	notch	0.0068	0.0383	0.0655
Brugia malayi	notch-like transmembrane receptor	0.0068	0.0383	0.0568
Brugia malayi	EGF-like domain containing protein	0.0068	0.0383	0.0568
Schistosoma mansoni	septate junction protein	0.0068	0.0383	0.0655
Toxoplasma gondii	EGF family domain-containing protein	0.0068	0.0383	0.5
Schistosoma mansoni	cell polarity protein	0.0068	0.0383	0.0655
Loa Loa (eye worm)	hypothetical protein	0.0549	0.6738	1
Loa Loa (eye worm)	blistered cuticle protein 3	0.0481	0.5841	0.8669
Onchocerca volvulus	Peroxidasin homolog	0.0481	0.5841	0.8669
Brugia malayi	Cadherin domain containing protein	0.0068	0.0383	0.0568
Schistosoma mansoni	Pro-neuregulin-4 membrane-bound isoform (Pro-NRG4) [Contains: Neuregulin-4 (NRG-4)]	0.0068	0.0383	0.0655
Echinococcus granulosus	neurogenic locus notch protein	0.0068	0.0383	0.0655
Brugia malayi	EGF-like domain containing protein	0.0068	0.0383	0.0568
Onchocerca volvulus	Chorion peroxidase homolog	0.0481	0.5841	0.8669
Brugia malayi	Animal haem peroxidase family protein	0.0481	0.5841	0.8669
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0045	0.0079	0.0118
Loa Loa (eye worm)	hypothetical protein	0.0481	0.5841	0.8669
Schistosoma mansoni	notch	0.0068	0.0383	0.0655
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0056	0.0227	0.0337
Schistosoma mansoni	hypothetical protein	0.0068	0.0383	0.0655
Echinococcus granulosus	subfamily M14A unassigned peptidase	0.0068	0.0387	0.0663
Brugia malayi	EGF-like domain containing protein	0.0068	0.0383	0.0568
Brugia malayi	EGF-like domain containing protein	0.0068	0.0383	0.0568
Brugia malayi	Calcium binding EGF domain containing protein	0.0068	0.0383	0.0568
Onchocerca volvulus		0.0068	0.0387	0.0574
Echinococcus multilocularis	tar DNA binding protein	0.0071	0.0427	0.0427
Loa Loa (eye worm)	hypothetical protein	0.0068	0.0383	0.0568
Loa Loa (eye worm)	hypothetical protein	0.0068	0.0383	0.0568
Onchocerca volvulus		0.0068	0.0383	0.0568
Loa Loa (eye worm)	hypothetical protein	0.0068	0.0383	0.0568
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0045	0.0079	0.0118
Loa Loa (eye worm)	hypothetical protein	0.0481	0.5841	0.8669
Schistosoma mansoni	notch	0.0068	0.0383	0.0655
Brugia malayi	hypothetical protein	0.0481	0.5841	0.8669
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0045	0.0079	0.0136
Onchocerca volvulus		0.0481	0.5841	0.8669
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0045	0.0079	0.0079
Echinococcus granulosus	notch	0.0068	0.0383	0.0655
Loa Loa (eye worm)	hypothetical protein	0.0481	0.5841	0.8669
Loa Loa (eye worm)	hypothetical protein	0.0056	0.0227	0.0337
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0045	0.0079	0.0079
Echinococcus multilocularis	slit 2 protein	0.0068	0.0383	0.0383
Echinococcus multilocularis	protein jagged 2	0.0068	0.0383	0.0383
Schistosoma mansoni	tar DNA-binding protein	0.0071	0.0427	0.0732
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0045	0.0079	0.0136
Echinococcus granulosus	delta-like protein 1	0.0068	0.0383	0.0655
Loa Loa (eye worm)	hypothetical protein	0.0068	0.0383	0.0568
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0056	0.0227	0.0337
Loa Loa (eye worm)	notch protein	0.0068	0.0383	0.0568
Onchocerca volvulus	Phospholipase A2 homolog	0.0549	0.6738	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0045	0.0079	0.0136
Brugia malayi	Delta serrate ligand family protein	0.0068	0.0383	0.0568
Loa Loa (eye worm)	hypothetical protein	0.0549	0.6738	1
Brugia malayi	Peroxidasin	0.0481	0.5841	0.8669
Loa Loa (eye worm)	hypothetical protein	0.0481	0.5841	0.8669
Brugia malayi	Animal haem peroxidase family protein	0.0481	0.5841	0.8669
Brugia malayi	Calcium binding EGF domain containing protein	0.0068	0.0383	0.0568
Loa Loa (eye worm)	hypothetical protein	0.0481	0.5841	0.8669
Echinococcus granulosus	protein jagged 2	0.0068	0.0383	0.0655
Onchocerca volvulus	Peroxidase homolog	0.0481	0.5841	0.8669
Schistosoma mansoni	hypothetical protein	0.0068	0.0383	0.0655
Echinococcus multilocularis	protein jagged 1	0.0068	0.0383	0.0383
Brugia malayi	EGF-like domain containing protein	0.0068	0.0383	0.0568
Brugia malayi	RNA binding protein	0.0071	0.0427	0.0634
Schistosoma mansoni	tar DNA-binding protein	0.0071	0.0427	0.0732
Echinococcus multilocularis	neural cadherin	0.0068	0.0383	0.0383
Echinococcus multilocularis	fibropellin Ia	0.0068	0.0383	0.0383
Loa Loa (eye worm)	hypothetical protein	0.0481	0.5841	0.8669
Brugia malayi	Calcium binding EGF domain containing protein	0.0068	0.0383	0.0568
Echinococcus granulosus	fibropellin Ia	0.0068	0.0383	0.0655
Brugia malayi	GCC2 and GCC3 family protein	0.0068	0.0383	0.0568
Schistosoma mansoni	hypothetical protein	0.0068	0.0383	0.0655
Onchocerca volvulus	Slit protein homolog	0.0068	0.0383	0.0568
Onchocerca volvulus	Putative cubilin	0.0068	0.0383	0.0568
Schistosoma mansoni	notch	0.0068	0.0383	0.0655
Loa Loa (eye worm)	hypothetical protein	0.0056	0.0232	0.0345
Giardia lamblia	High cysteine protein	0.0068	0.0383	0.5
Echinococcus granulosus	slit 2 protein	0.0068	0.0383	0.0655
Onchocerca volvulus	Peroxidase homolog	0.0481	0.5841	0.8669
Loa Loa (eye worm)	hypothetical protein	0.0481	0.5841	0.8669
Echinococcus granulosus	neurogenic locus notch protein	0.0068	0.0383	0.0655
Loa Loa (eye worm)	animal heme peroxidase	0.0481	0.5841	0.8669
Echinococcus granulosus	protein jagged 1	0.0068	0.0383	0.0655
Echinococcus multilocularis	subfamily M14A unassigned peptidase	0.0068	0.0387	0.0387
Loa Loa (eye worm)	hypothetical protein	0.0068	0.0383	0.0568
Loa Loa (eye worm)	hypothetical protein	0.0481	0.5841	0.8669
Onchocerca volvulus		0.0481	0.5841	0.8669
Loa Loa (eye worm)	hypothetical protein	0.0068	0.0383	0.0568
Echinococcus multilocularis	peroxidasin	0.0481	0.5841	0.5841
Echinococcus multilocularis	neurogenic locus protein delta	0.0068	0.0383	0.0383
Onchocerca volvulus		0.0068	0.0383	0.0568
Loa Loa (eye worm)	hypothetical protein	0.0481	0.5841	0.8669
Schistosoma mansoni	hypothetical protein	0.0068	0.0383	0.0655
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0071	0.0427	0.0634
Loa Loa (eye worm)	TAR-binding protein	0.0071	0.0427	0.0634
Brugia malayi	Blistered cuticle protein 3	0.0481	0.5841	0.8669
Brugia malayi	Muscle positioning protein 4	0.0068	0.0383	0.0568
Loa Loa (eye worm)	hypothetical protein	0.0068	0.0383	0.0568
Loa Loa (eye worm)	hypothetical protein	0.0068	0.0383	0.0568
Loa Loa (eye worm)	hypothetical protein	0.0068	0.0383	0.0568
Brugia malayi	Animal haem peroxidase family protein	0.0481	0.5841	0.8669
Loa Loa (eye worm)	hypothetical protein	0.0068	0.0383	0.0568
Echinococcus multilocularis	neurogenic locus notch protein	0.0068	0.0383	0.0383
Loa Loa (eye worm)	hypothetical protein	0.0068	0.0383	0.0568
Echinococcus granulosus	tar DNA binding protein	0.0071	0.0427	0.0732
Brugia malayi	TAR-binding protein	0.0071	0.0427	0.0634
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0045	0.0079	0.0136
Schistosoma mansoni	notch	0.0068	0.0383	0.0655
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0045	0.0079	0.0136
Onchocerca volvulus		0.0068	0.0383	0.0568
Brugia malayi	EGF-like domain containing protein	0.0068	0.0383	0.0568
Echinococcus granulosus	neurogenic locus notch protein 4	0.0068	0.0383	0.0655
Onchocerca volvulus		0.0068	0.0383	0.0568
Onchocerca volvulus		0.0068	0.0383	0.0568
Schistosoma mansoni	hypothetical protein	0.0068	0.0383	0.0655
Schistosoma mansoni	notch	0.0068	0.0383	0.0655
Echinococcus multilocularis	notch	0.0068	0.0383	0.0383
Echinococcus multilocularis	neurogenic locus notch protein	0.0068	0.0383	0.0383
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0056	0.0227	0.0337
Echinococcus multilocularis	neurogenic locus protein delta	0.0068	0.0383	0.0383
Loa Loa (eye worm)	hypothetical protein	0.0481	0.5841	0.8669
Loa Loa (eye worm)	hypothetical protein	0.0068	0.0383	0.0568
Brugia malayi	Transmembrane cell adhesion receptor mua-3 precursor, putative	0.0068	0.0383	0.0568
Loa Loa (eye worm)	Notch2	0.0068	0.0383	0.0568
Echinococcus granulosus	peroxidasin	0.0481	0.5841	1
Loa Loa (eye worm)	RNA binding protein	0.0071	0.0427	0.0634
Plasmodium vivax	multidomain scavenger receptor, putative	0.0039	0	0.5
Echinococcus granulosus	protein jagged 1	0.0068	0.0383	0.0655
Onchocerca volvulus	Subfamily M14A unassigned peptidase homolog	0.0068	0.0387	0.0574
Loa Loa (eye worm)	hypothetical protein	0.0068	0.0383	0.0568
Onchocerca volvulus		0.0068	0.0387	0.0574
Loa Loa (eye worm)	hypothetical protein	0.0068	0.0383	0.0568
Brugia malayi	Animal haem peroxidase family protein	0.0481	0.5841	0.8669
Loa Loa (eye worm)	hypothetical protein	0.0068	0.0383	0.0568
Onchocerca volvulus	Peroxidasin homolog	0.0481	0.5841	0.8669
Loa Loa (eye worm)	hypothetical protein	0.0068	0.0383	0.0568
Loa Loa (eye worm)	hypothetical protein	0.0481	0.5841	0.8669
Onchocerca volvulus	Phospholipase A2 homolog	0.0549	0.6738	1
Brugia malayi	Animal haem peroxidase family protein	0.0481	0.5841	0.8669
Onchocerca volvulus	Neurogenic locus notch protein homolog	0.0068	0.0383	0.0568
Loa Loa (eye worm)	hypothetical protein	0.0481	0.5841	0.8669
Echinococcus multilocularis	fat cadherin tumor suppressor	0.0068	0.0383	0.0383
Schistosoma mansoni	slit	0.0068	0.0383	0.0655
Echinococcus multilocularis	protein jagged 1	0.0068	0.0383	0.0383
Schistosoma mansoni	peroxidasin	0.0481	0.5841	1
Brugia malayi	EGF-like domain containing protein	0.0068	0.0383	0.0568
Loa Loa (eye worm)	hypothetical protein	0.0068	0.0383	0.0568
Onchocerca volvulus		0.0481	0.5841	0.8669
Schistosoma mansoni	tar DNA-binding protein	0.0071	0.0427	0.0732
Onchocerca volvulus		0.0068	0.0387	0.0574
Echinococcus multilocularis	neurogenic locus notch protein 4	0.0068	0.0383	0.0383
Schistosoma mansoni	peroxidasin	0.0481	0.5841	1
Schistosoma mansoni	subfamily M14A unassigned peptidase (M14 family)	0.0068	0.0387	0.0663
Loa Loa (eye worm)	animal heme peroxidase	0.0481	0.5841	0.8669
Loa Loa (eye worm)	animal heme peroxidase	0.0481	0.5841	0.8669
Loa Loa (eye worm)	hypothetical protein	0.0068	0.0383	0.0568
Brugia malayi	RNA recognition motif domain containing protein	0.0071	0.0427	0.0634
Echinococcus multilocularis	arachidonate 5 lipoxygenase	0.0233	0.256	0.256
Schistosoma mansoni	laminin gamma-3 chain	0.0068	0.0383	0.0655
Schistosoma mansoni	lipoxygenase	0.0233	0.256	0.4382
Loa Loa (eye worm)	hypothetical protein	0.0068	0.0383	0.0568
Echinococcus granulosus	protein jagged 2	0.0068	0.0383	0.0655
Echinococcus granulosus	neurogenic locus protein delta	0.0068	0.0383	0.0655
Loa Loa (eye worm)	hypothetical protein	0.0068	0.0383	0.0568
Onchocerca volvulus	Dual oxidase homolog	0.0481	0.5841	0.8669
Plasmodium falciparum	LCCL domain-containing protein	0.0039	0	0.5
Brugia malayi	Cadherin domain containing protein	0.0068	0.0383	0.0568
Loa Loa (eye worm)	animal heme peroxidase	0.0481	0.5841	0.8669
Schistosoma mansoni	hypothetical protein	0.0068	0.0383	0.0655
Loa Loa (eye worm)	hypothetical protein	0.0068	0.0383	0.0568
Loa Loa (eye worm)	hypothetical protein	0.0068	0.0383	0.0568
Schistosoma mansoni	tar DNA-binding protein	0.0071	0.0427	0.0732
Loa Loa (eye worm)	hypothetical protein	0.0481	0.5841	0.8669
Loa Loa (eye worm)	hypothetical protein	0.0481	0.5841	0.8669
Brugia malayi	Phospholipase A2 family protein	0.0549	0.6738	1
Schistosoma mansoni	tar DNA-binding protein	0.0071	0.0427	0.0732
Onchocerca volvulus	Neurogenic locus notch homolog	0.0068	0.0383	0.0568
Schistosoma mansoni	lipoxygenase	0.0163	0.1635	0.2799
Echinococcus granulosus	neural cadherin	0.0068	0.0383	0.0655
Schistosoma mansoni	hypothetical protein	0.0068	0.0383	0.0655

Activities

Activity type	Activity value	Assay description	Source	Reference
Ki (binding)	= 5.5 uM	Inhibition of bovine carboxypeptidase A (CPA) using hippuryl-L-phenylalanine (Hipp-L-Phe) as a substrate.	ChEMBL.	11831903
Ki (binding)	= 5.5 uM	Inhibition of bovine carboxypeptidase A (CPA) using hippuryl-L-phenylalanine (Hipp-L-Phe) as a substrate.	ChEMBL.	11831903

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: 18353820

Bibliographic References

1 literature reference was collected for this gene.

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

Detailed information for compound 290816