TDR Targets

Basic information

Technical information

TDR Targets ID: 108164
Name: methyl (2S)-2-[[(2S)-2-[[(2S)-2-(4-aminobutan oylamino)-3-phenylpropanoyl]amino]-4-methylpe ntanoyl]amino]-3-phenylpropanoate
MW: 524.652 | Formula: C29H40N4O5
H donors: 4 H acceptors: 4 LogP: 3.21 Rotable bonds: 19
Rule of 5 violations (Lipinski): 2
SMILES: NCCCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)OC)Cc1ccccc1)CC(C)C)Cc1ccccc1
InChi: 1S/C29H40N4O5/c1-20(2)17-23(27(35)33-25(29(37)38-3)19-22-13-8-5-9-14-22)32-28(36)24(31-26(34)15-10-16-30)18-21-11-6-4-7-12-21/h4-9,11-14,20,23-25H,10,15-19,30H2,1-3H3,(H,31,34)(H,32,36)(H,33,35)/t23-,24-,25-/m0/s1
InChiKey: RWEITUQSTIKAJV-SDHOMARFSA-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

methyl (2S)-2-[[(2S)-2-[[(2S)-2-(4-aminobutanoylamino)-3-phenyl-propanoyl]amino]-4-methyl-pentanoyl]amino]-3-phenyl-propanoate
(2S)-2-[[(2S)-2-[[(2S)-2-[(4-amino-1-oxobutyl)amino]-1-oxo-3-phenylpropyl]amino]-4-methyl-1-oxopentyl]amino]-3-phenylpropanoic acid methyl ester
methyl (2S)-2-[[(2S)-2-[[(2S)-2-(4-azanylbutanoylamino)-3-phenyl-propanoyl]amino]-4-methyl-pentanoyl]amino]-3-phenyl-propanoate
(2S)-2-[[(2S)-2-[[(2S)-2-(4-aminobutanoylamino)-3-phenyl-propanoyl]amino]-4-methyl-pentanoyl]amino]-3-phenyl-propionic acid methyl ester

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 granulosus	Tubulin alpha 1 chain	0.0263	0.8045	0.8045
Giardia lamblia	Gamma tubulin	0.0181	0.4933	0.4335
Trypanosoma brucei	beta tubulin	0.0314	1	1
Leishmania major	beta tubulin	0.0314	1	1
Echinococcus granulosus	tubulin alpha chain	0.0263	0.8045	0.8045
Trichomonas vaginalis	tubulin gamma chain, putative	0.0181	0.4933	0.4335
Schistosoma mansoni	tubulin subunit beta	0.0314	1	1
Giardia lamblia	Alpha-tubulin	0.0263	0.8045	0.7814
Echinococcus multilocularis	hypothetical protein	0.0263	0.8045	0.8045
Leishmania major	beta tubulin	0.0314	1	1
Echinococcus granulosus	tubulin alpha 3 chain	0.0263	0.8045	0.8045
Echinococcus granulosus	Tubulin beta 2C chain	0.0314	1	1
Echinococcus granulosus	tubulin alpha 1C chain	0.0263	0.8045	0.8045
Trypanosoma brucei	alpha tubulin	0.0263	0.8045	0.7814
Echinococcus granulosus	tubulin subunit beta	0.0314	1	1
Trypanosoma brucei	alpha tubulin	0.0263	0.8045	0.7814
Treponema pallidum	cell division protein FtsZ	0.0078	0.1055	0.5
Leishmania major	beta tubulin	0.0314	1	1
Echinococcus granulosus	tubulin alpha 3 chain	0.0263	0.8045	0.8045
Leishmania major	alpha tubulin	0.0263	0.8045	0.7814
Trichomonas vaginalis	tubulin gamma chain, putative	0.0314	1	1
Echinococcus granulosus	tubulin delta chain	0.0078	0.1055	0.1055
Loa Loa (eye worm)	hypothetical protein	0.016	0.4167	0.4167
Schistosoma mansoni	alpha tubulin	0.0263	0.8045	0.8045
Leishmania major	beta tubulin	0.0314	1	1
Echinococcus multilocularis	Tubulin alpha 1 chain	0.0263	0.8045	0.8045
Plasmodium vivax	tubulin alpha chain, putative	0.0263	0.8045	0.7814
Echinococcus multilocularis	Tubulin beta 2C chain	0.0314	1	1
Schistosoma mansoni	tubulin subunit epsilon	0.0181	0.4933	0.4933
Leishmania major	beta tubulin	0.0314	1	1
Echinococcus multilocularis	tubulin alpha 1C chain	0.0263	0.8045	0.8045
Echinococcus multilocularis	Tubulin beta 2C chain	0.0314	1	1
Echinococcus multilocularis	beta tubulin	0.0314	1	1
Plasmodium falciparum	tubulin epsilon chain, putative	0.0181	0.4933	0.4335
Trichomonas vaginalis	tubulin epsilon chain, putative	0.0314	1	1
Echinococcus granulosus	tubulin epsilon chain	0.0181	0.4933	0.4933
Toxoplasma gondii	beta-1 tubulin, putative	0.0314	1	1
Trypanosoma brucei	epsilon tubulin	0.0181	0.4933	0.4335
Echinococcus granulosus	tubulin alpha chain	0.0263	0.8045	0.8045
Schistosoma mansoni	tubulin subunit gamma	0.0181	0.4933	0.4933
Toxoplasma gondii	alpha tubulin TUBA1	0.0263	0.8045	0.7814
Echinococcus multilocularis	Tubulin beta 2C chain	0.0314	1	1
Schistosoma mansoni	hypothetical protein	0.0187	0.5195	0.5195
Trichomonas vaginalis	tubulin beta chain, putative	0.0263	0.8045	0.7814
Loa Loa (eye worm)	tubulin alpha-2 chain	0.0263	0.8045	0.8045
Trichomonas vaginalis	tubulin beta chain, putative	0.0314	1	1
Loa Loa (eye worm)	alpha-tubulin isotype 2	0.0184	0.5069	0.5069
Loa Loa (eye worm)	tubulin alpha-3 chain	0.016	0.4167	0.4167
Loa Loa (eye worm)	tubulin beta chain	0.0314	1	1
Leishmania major	beta tubulin	0.0314	1	1
Plasmodium vivax	tubulin alpha chain, putative	0.0263	0.8045	0.7814
Trichomonas vaginalis	tubulin, putative	0.0314	1	1
Loa Loa (eye worm)	tubulin beta-2A chain	0.0314	1	1
Loa Loa (eye worm)	tubulin alpha 2	0.0184	0.5069	0.5069
Trichomonas vaginalis	tubulin epsilon chain, putative	0.0263	0.8045	0.7814
Echinococcus granulosus	tubulin alpha 1C chain	0.0263	0.8045	0.8045
Echinococcus multilocularis	tubulin alpha chain	0.0263	0.8045	0.8045
Giardia lamblia	Beta tubulin	0.0314	1	1
Trichomonas vaginalis	tubulin alpha chain, putative	0.0181	0.4933	0.4335
Schistosoma mansoni	tubulin subunit beta	0.0314	1	1
Brugia malayi	tubulin alpha chain - mouse	0.0263	0.8045	0.8045
Trypanosoma cruzi	beta tubulin, putative	0.0314	1	1
Echinococcus multilocularis	tubulin alpha chain	0.0263	0.8045	0.8045
Loa Loa (eye worm)	tubulin alpha 2	0.0184	0.5069	0.5069
Echinococcus multilocularis	tubulin subunit beta	0.0314	1	1
Trypanosoma brucei	tubulin gamma chain	0.0181	0.4933	0.4335
Loa Loa (eye worm)	tubulin gamma chain	0.0181	0.4933	0.4933
Echinococcus multilocularis	Tubulin alpha 1 chain	0.0263	0.8045	0.8045
Loa Loa (eye worm)	tubulin alpha chain	0.0263	0.8045	0.8045
Trichomonas vaginalis	tubulin epsilon chain, putative	0.0263	0.8045	0.7814
Trypanosoma cruzi	epsilon tubulin, putative	0.0181	0.4933	0.4335
Plasmodium falciparum	tubulin beta chain	0.0314	1	1
Loa Loa (eye worm)	beta-tubulin	0.0314	1	1
Loa Loa (eye worm)	tubulin alpha chain	0.0263	0.8045	0.8045
Trichomonas vaginalis	tubulin beta chain, putative	0.0263	0.8045	0.7814
Leishmania major	beta tubulin	0.0314	1	1
Schistosoma mansoni	tubulin subunit beta	0.0314	1	1
Entamoeba histolytica	tubulin alpha chain, putative	0.0263	0.8045	0.6142
Schistosoma mansoni	tubulin subunit beta	0.0314	1	1
Entamoeba histolytica	tubulin family protein	0.0314	1	1
Echinococcus multilocularis	Tubulin alpha 1 chain	0.0263	0.8045	0.8045
Leishmania major	beta tubulin	0.0314	1	1
Echinococcus granulosus	tubulin beta 4A class IVa	0.0314	1	1
Echinococcus granulosus	Tubulin beta 2C chain	0.0314	1	1
Leishmania major	beta tubulin	0.0314	1	1
Plasmodium falciparum	alpha tubulin 1	0.0263	0.8045	0.7814
Schistosoma mansoni	tubulin subunit delta	0.0078	0.1055	0.1055
Echinococcus multilocularis	tubulin alpha	0.0181	0.4933	0.4933
Echinococcus multilocularis	tubulin subunit TubB	0.0263	0.8045	0.8045
Loa Loa (eye worm)	hypothetical protein	0.0263	0.8045	0.8045
Schistosoma mansoni	tubulin subunit alpha	0.0263	0.8045	0.8045
Mycobacterium tuberculosis	Cell division protein FtsZ	0.0078	0.1055	0.5
Brugia malayi	Tubulin alpha chain	0.0078	0.1055	0.1055
Echinococcus multilocularis	tubulin delta chain	0.0078	0.1055	0.1055
Entamoeba histolytica	tubulin family protein	0.0314	1	1
Echinococcus granulosus	tubulin alpha chain	0.0263	0.8045	0.8045
Trichomonas vaginalis	tubulin alpha-1 chain, putative	0.0102	0.1957	0.1008
Brugia malayi	Cell division protein ftsZ	0.0078	0.1055	0.1055
Mycobacterium ulcerans	cell division protein FtsZ	0.0078	0.1055	0.5
Trypanosoma cruzi	epsilon tubulin, putative	0.0181	0.4933	0.4335
Leishmania major	beta tubulin	0.0314	1	1
Leishmania major	alpha tubulin	0.0263	0.8045	0.7814
Loa Loa (eye worm)	hypothetical protein	0.0184	0.5069	0.5069
Schistosoma mansoni	tubulin subunit beta	0.0314	1	1
Leishmania major	alpha tubulin	0.0263	0.8045	0.7814
Leishmania major	alpha tubulin	0.0263	0.8045	0.7814
Loa Loa (eye worm)	alpha-tubulin	0.0263	0.8045	0.8045
Echinococcus multilocularis	tubulin alpha 3 chain	0.0263	0.8045	0.8045
Leishmania major	beta tubulin	0.0314	1	1
Leishmania major	alpha tubulin	0.0263	0.8045	0.7814
Echinococcus multilocularis	tubulin alpha chain	0.0263	0.8045	0.8045
Leishmania major	alpha tubulin	0.0263	0.8045	0.7814
Leishmania major	beta tubulin	0.0314	1	1
Schistosoma mansoni	tubulin subunit alpha	0.0078	0.1055	0.1055
Leishmania major	beta tubulin	0.0314	1	1
Echinococcus granulosus	Tubulin alpha 1 chain	0.0263	0.8045	0.8045
Leishmania major	beta tubulin	0.0314	1	1
Trypanosoma brucei	beta tubulin	0.0181	0.4933	0.4335
Echinococcus multilocularis	tubulin alpha chain	0.0263	0.8045	0.8045
Trichomonas vaginalis	tubulin alpha chain, putative	0.0102	0.1957	0.1008
Trypanosoma cruzi	tubulin gamma chain	0.0181	0.4933	0.4335
Echinococcus granulosus	Tubulin beta 2C chain	0.0314	1	1
Onchocerca volvulus		0.0102	0.1957	0.5
Echinococcus granulosus	tubulin subunit TubB	0.0263	0.8045	0.8045
Echinococcus granulosus	beta tubulin	0.0314	1	1
Echinococcus granulosus	peroxisome assembly protein 26	0.0263	0.8045	0.8045
Echinococcus granulosus	tubulin gamma 1 chain	0.0181	0.4933	0.4933
Trypanosoma brucei	beta tubulin	0.0314	1	1
Echinococcus granulosus	Tubulin beta 2C chain	0.0314	1	1
Echinococcus multilocularis	tubulin gamma 1 chain	0.0181	0.4933	0.4933
Echinococcus granulosus	Tubulin alpha 1 chain	0.0263	0.8045	0.8045
Schistosoma mansoni	tubulin subunit alpha	0.0263	0.8045	0.8045
Echinococcus granulosus	tubulin alpha chain	0.0263	0.8045	0.8045
Brugia malayi	Tubulin gamma chain	0.0181	0.4933	0.4933
Echinococcus multilocularis	tubulin alpha 1C chain	0.0263	0.8045	0.8045
Brugia malayi	tubulin alpha-2 chain	0.0263	0.8045	0.8045
Loa Loa (eye worm)	alpha-tubulin	0.0263	0.8045	0.8045
Leishmania major	alpha tubulin	0.0263	0.8045	0.7814
Echinococcus granulosus	tubulin alpha	0.0181	0.4933	0.4933
Echinococcus granulosus	geminin	0.0187	0.5195	0.5195
Loa Loa (eye worm)	tubulin beta-1 chain	0.0314	1	1
Toxoplasma gondii	tubulin/FtsZ family, GTPase domain-containing protein	0.0181	0.4933	0.4335
Trypanosoma brucei	beta tubulin	0.0314	1	1
Trichomonas vaginalis	tubulin beta chain, putative	0.0263	0.8045	0.7814
Brugia malayi	Tubulin alpha-2 chain	0.0263	0.8045	0.8045
Echinococcus multilocularis	tubulin alpha 3 chain	0.0263	0.8045	0.8045
Trypanosoma brucei	alpha tubulin, putative	0.0102	0.1957	0.1008
Trichomonas vaginalis	tubulin gamma chain, putative	0.0181	0.4933	0.4335
Leishmania major	beta tubulin	0.0314	1	1
Trichomonas vaginalis	tubulin alpha chain, putative	0.0314	1	1
Echinococcus multilocularis	beta tubulin	0.0314	1	1
Brugia malayi	Tubulin beta chain	0.0078	0.1055	0.1055
Schistosoma mansoni	tubulin subunit beta	0.0078	0.1055	0.1055
Schistosoma mansoni	tubulin subunit beta	0.0314	1	1
Leishmania major	beta tubulin	0.0314	1	1
Schistosoma mansoni	hypothetical protein	0.0187	0.5195	0.5195
Plasmodium vivax	tubulin epsilon chain, putative	0.0181	0.4933	0.4335
Trypanosoma brucei	alpha tubulin	0.0263	0.8045	0.7814
Plasmodium vivax	tubulin beta chain, putative	0.0314	1	1
Trypanosoma cruzi	alpha tubulin, putative	0.0263	0.8045	0.7814
Leishmania major	beta tubulin	0.0314	1	1
Trichomonas vaginalis	tubulin beta chain, putative	0.0263	0.8045	0.7814
Echinococcus granulosus	beta tubulin	0.0314	1	1
Echinococcus granulosus	tubulin beta 1 chain	0.0314	1	1
Leishmania major	alpha tubulin	0.0263	0.8045	0.7814
Leishmania major	beta tubulin	0.0314	1	1
Trichomonas vaginalis	tubulin, putative	0.0102	0.1957	0.1008
Trichomonas vaginalis	tubulin, putative	0.0102	0.1957	0.1008
Trypanosoma brucei	epsilon tubulin	0.0181	0.4933	0.4335
Echinococcus multilocularis	Tubulin beta 2C chain	0.0314	1	1
Toxoplasma gondii	alpha-tubulin I, putative	0.0263	0.8045	0.7814
Trichomonas vaginalis	tubulin alpha chain, putative	0.0102	0.1957	0.1008
Trichomonas vaginalis	tubulin alpha chain, putative	0.0102	0.1957	0.1008
Wolbachia endosymbiont of Brugia malayi	cell division protein FtsZ	0.0078	0.1055	0.5
Echinococcus multilocularis	tubulin, beta 4A class IVa	0.0314	1	1
Echinococcus multilocularis	tubulin epsilon chain	0.0181	0.4933	0.4933
Mycobacterium leprae	cell division protein FtsZ	0.0078	0.1055	0.5
Echinococcus multilocularis	peroxisome assembly protein 26	0.0263	0.8045	0.8045
Trichomonas vaginalis	tubulin alpha-1 chain, putative	0.0184	0.5069	0.4488
Leishmania major	gamma-tubulin	0.0181	0.4933	0.4335
Trichomonas vaginalis	tubulin alpha-1 chain, putative	0.0263	0.8045	0.7814
Trichomonas vaginalis	tubulin beta chain, putative	0.0263	0.8045	0.7814
Loa Loa (eye worm)	tubulin beta chain	0.0078	0.1055	0.1055
Schistosoma mansoni	tubulin subunit alpha	0.0263	0.8045	0.8045
Toxoplasma gondii	beta-tubulin, putative	0.0314	1	1
Loa Loa (eye worm)	tubulin alpha 2	0.0082	0.1191	0.1191
Brugia malayi	Tubulin alpha chain	0.0263	0.8045	0.8045
Plasmodium falciparum	tubulin gamma chain	0.0181	0.4933	0.4335
Echinococcus granulosus	Tubulin beta 2C chain	0.0314	1	1
Brugia malayi	Tubulin alpha-2 chain	0.0263	0.8045	0.8045
Schistosoma mansoni	alpha tubulin	0.0263	0.8045	0.8045
Entamoeba histolytica	tubulin alpha-1 chain	0.0263	0.8045	0.6142
Leishmania major	epsilon tubulin, putative	0.0181	0.4933	0.4335
Plasmodium falciparum	alpha tubulin 2	0.0263	0.8045	0.7814
Trypanosoma brucei	beta tubulin	0.0314	1	1
Brugia malayi	beta-tubulin, identical	0.0314	1	1
Brugia malayi	Tubulin beta chain	0.0102	0.1957	0.1957
Giardia lamblia	Alpha-tubulin	0.0263	0.8045	0.7814
Echinococcus multilocularis	tubulin beta 1 chain	0.0314	1	1
Giardia lamblia	Beta tubulin	0.0314	1	1
Leishmania major	alpha tubulin	0.0263	0.8045	0.7814
Schistosoma mansoni	alpha tubulin	0.0263	0.8045	0.8045
Trypanosoma brucei	alpha tubulin	0.0263	0.8045	0.7814
Trypanosoma brucei	epsilon tubulin	0.0181	0.4933	0.4335
Loa Loa (eye worm)	tubulin beta-4 chain	0.0314	1	1
Brugia malayi	alpha-tubulin	0.0263	0.8045	0.8045
Echinococcus granulosus	tubulin alpha chain	0.0263	0.8045	0.8045
Loa Loa (eye worm)	BEN-1 protein	0.0314	1	1
Leishmania major	alpha tubulin	0.0263	0.8045	0.7814
Leishmania major	alpha tubulin	0.0263	0.8045	0.7814
Trichomonas vaginalis	tubulin epsilon chain, putative	0.0314	1	1
Trichomonas vaginalis	tubulin beta chain, putative	0.0102	0.1957	0.1008
Echinococcus multilocularis	tubulin alpha chain	0.0263	0.8045	0.8045
Trichomonas vaginalis	tubulin alpha-1 chain, putative	0.016	0.4167	0.3479
Echinococcus granulosus	alpha tubulin	0.0263	0.8045	0.8045
Echinococcus multilocularis	geminin	0.0187	0.5195	0.5195
Loa Loa (eye worm)	BEN-1 protein	0.0314	1	1
Leishmania major	alpha tubulin	0.0263	0.8045	0.7814
Plasmodium vivax	tubulin gamma chain, putative	0.0181	0.4933	0.4335
Echinococcus multilocularis	Tubulin beta 2C chain	0.0314	1	1
Toxoplasma gondii	beta tubulin	0.0314	1	1
Giardia lamblia	Beta tubulin	0.0314	1	1
Trichomonas vaginalis	tubulin beta chain, putative	0.0263	0.8045	0.7814

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	> 300 uM	In vitro activity against thrombin with 10 uM substrate s-2238 (D-Phe-Pip-Arg-pNA)	ChEMBL.	8035417
IC50 (binding)	> 300 uM	In vitro activity against thrombin with 10 uM substrate s-2238 (D-Phe-Pip-Arg-pNA)	ChEMBL.	8035417

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: 10392081

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 108164