TDR Targets

Basic information

Technical information

TDR Targets ID: 1744519
Name: butyl (2S)-2-[[(2S)-2-amino-3-methylbutanoyl] amino]-3-phenylpropanoate
MW: 320.427 | Formula: C18H28N2O3
H donors: 2 H acceptors: 2 LogP: 3.16 Rotable bonds: 11
Rule of 5 violations (Lipinski): 1
SMILES: CCCCOC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C(C)C)N
InChi: 1S/C18H28N2O3/c1-4-5-11-23-18(22)15(12-14-9-7-6-8-10-14)20-17(21)16(19)13(2)3/h6-10,13,15-16H,4-5,11-12,19H2,1-3H3,(H,20,21)/t15-,16-/m0/s1
InChiKey: NNRWHYYSNAKJDZ-HOTGVXAUSA-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

butyl (2S)-2-[[(2S)-2-amino-3-methyl-butanoyl]amino]-3-phenyl-propanoate
(2S)-2-[[(2S)-2-amino-3-methyl-1-oxobutyl]amino]-3-phenylpropanoic acid butyl ester
(2S)-2-[[(2S)-2-amino-3-methyl-butanoyl]amino]-3-phenyl-propionic acid butyl 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	cyclic nucleotide gated cation channel	0.0747	0.9513	0.944
Echinococcus multilocularis	ryanodine receptor 44f	0.0747	0.9513	0.944
Echinococcus multilocularis	transfer RNA-Gly	0.0747	0.9513	0.944
Echinococcus granulosus	potassium voltage gated channel subfamily A	0.0747	0.9513	0.944
Echinococcus granulosus	voltage dependent calcium channel type d subunit\|voltage dependent calcium channel alpha 1	0.0747	0.9513	0.944
Echinococcus multilocularis	cyclic nucleotide gated cation channel alpha 3	0.0747	0.9513	0.944
Echinococcus multilocularis	voltage dependent calcium channel	0.0747	0.9513	0.944
Toxoplasma gondii	3'5'-cyclic nucleotide phosphodiesterase domain-containing protein	0.0747	0.9513	0.5
Loa Loa (eye worm)	hypothetical protein	0.0747	0.9513	0.0001
Echinococcus granulosus	potassium voltage gated channel protein	0.0747	0.9513	0.944
Echinococcus granulosus	two pore calcium channel protein 1	0.0747	0.9513	0.944
Trichomonas vaginalis	voltage and ligand gated potassium channel, putative	0.0747	0.9513	0.5
Echinococcus multilocularis	calcium activated potassium channel	0.0747	0.9513	0.944
Echinococcus granulosus	voltage dependent calcium channel type d subunit\|voltage dependent calcium channel\|voltage dependent L type calcium channel subu	0.0747	0.9513	0.944
Echinococcus granulosus	voltage dependent L type calcium channel subunit\|voltage dependent calcium channel	0.0747	0.9513	0.944
Echinococcus multilocularis	sodium channel protein	0.0747	0.9513	0.944
Echinococcus multilocularis	hyperpolarization activated cyclic	0.0747	0.9513	0.944
Echinococcus granulosus	potassium voltage gated channel subfamily H	0.0747	0.9513	0.944
Echinococcus granulosus	voltage dependent calcium channel	0.0747	0.9513	0.944
Echinococcus multilocularis	transient receptor potential cation channel	0.0747	0.9513	0.944
Echinococcus multilocularis	two pore calcium channel protein 1	0.0747	0.9513	0.944
Echinococcus multilocularis	potassium voltage gated channel protein	0.0747	0.9513	0.944
Echinococcus multilocularis	potassium voltage gated channel subfamily C	0.0747	0.9513	0.944
Toxoplasma gondii	transporter, cation channel family protein	0.0747	0.9513	0.5
Echinococcus multilocularis	potassium large conductance calcium activated	0.0747	0.9513	0.944
Echinococcus granulosus	hyperpolarization activated cyclic	0.0747	0.9513	0.944
Chlamydia trachomatis	glutamine binding protein	0.0194	0	0.5
Echinococcus granulosus	voltage gated potassium channel	0.0747	0.9513	0.944
Leishmania major	hypothetical protein, conserved	0.0747	0.9513	0.5
Trypanosoma cruzi	Voltage-dependent calcium channel subunit, putative	0.0747	0.9513	0.5
Echinococcus multilocularis	potassium voltage gated channel protein	0.0747	0.9513	0.944
Echinococcus multilocularis	voltage dependent L type calcium channel subunit	0.0747	0.9513	0.944
Echinococcus multilocularis	potassium voltage gated channel protein	0.0747	0.9513	0.944
Echinococcus granulosus	TRP transient receptor potential channel	0.0747	0.9513	0.944
Echinococcus granulosus	sodium leak channel non selective protein	0.0747	0.9513	0.944
Echinococcus multilocularis	transient receptor potential gamma protein	0.0747	0.9513	0.944
Echinococcus granulosus	potassium voltage gated channel protein	0.0747	0.9513	0.944
Echinococcus granulosus	ryanodine receptor 44f	0.0747	0.9513	0.944
Chlamydia trachomatis	arginine ABC transporter substrate-binding protein ArtJ	0.0194	0	0.5
Echinococcus multilocularis	potassium voltage gated channel subfamily A	0.0747	0.9513	0.944
Echinococcus multilocularis	hyperpolarization activated cyclic	0.0747	0.9513	0.944
Echinococcus multilocularis	voltage gated hydrogen channel 1	0.0747	0.9513	0.944
Leishmania major	hypothetical protein, unknown function	0.0747	0.9513	0.5
Mycobacterium ulcerans	glutamine-binding lipoprotein GlnH	0.0194	0	0.5
Mycobacterium tuberculosis	Probable glutamine-binding lipoprotein GlnH (GLNBP)	0.0194	0	0.5
Echinococcus granulosus	short transient receptor potential channel 6	0.0747	0.9513	0.944
Echinococcus multilocularis	shaker cognate	0.0747	0.9513	0.944
Echinococcus granulosus	transient receptor potential gamma protein	0.0747	0.9513	0.944
Schistosoma mansoni	transient receptor potential channel	0.0747	0.9513	0.0001
Toxoplasma gondii	transporter, cation channel family protein	0.0747	0.9513	0.5
Echinococcus multilocularis	voltage dependent L type calcium channel subunit	0.0747	0.9513	0.944
Echinococcus granulosus	transient receptor potential cation channel	0.0747	0.9513	0.944
Onchocerca volvulus		0.0747	0.9513	0.5
Echinococcus granulosus	potassium voltage gated channel subfamily H	0.0747	0.9513	0.944
Echinococcus granulosus	potassium voltage gated channel subfamily C	0.0747	0.9513	0.944
Echinococcus granulosus	cyclic nucleotide gated cation channel	0.0747	0.9513	0.944
Echinococcus granulosus	potassium voltage gated channel protein	0.0747	0.9513	0.944
Echinococcus granulosus	potassium:sodium hyperpolarization activated	0.0747	0.9513	0.944
Echinococcus granulosus	transient receptor potential cation channel	0.0747	0.9513	0.944
Echinococcus granulosus	voltage gated sodium channel Nav1 alpha subunit	0.0747	0.9513	0.944
Toxoplasma gondii	hypothetical protein	0.0747	0.9513	0.5
Echinococcus granulosus	transient receptor potential cation channel	0.0747	0.9513	0.944
Schistosoma mansoni	transient receptor potential channel	0.0747	0.9513	0.0001
Echinococcus granulosus	Potassium voltage gated channel protein Shaw	0.0747	0.9513	0.944
Echinococcus multilocularis	voltage dependent calcium channel	0.0747	0.9513	0.944
Echinococcus granulosus	transient receptor potential cation channel	0.0747	0.9513	0.944
Echinococcus multilocularis	voltage dependent calcium channel type d subunit	0.0747	0.9513	0.944
Echinococcus multilocularis	potassium voltage gated channel protein	0.0747	0.9513	0.944
Echinococcus multilocularis	potassium voltage gated channel subfamily H	0.0747	0.9513	0.944
Onchocerca volvulus	Transient receptor potential cation channel trpm homolog	0.0747	0.9513	0.5
Echinococcus multilocularis	potassium voltage gated channel subfamily D	0.0747	0.9513	0.944
Echinococcus multilocularis	two pore calcium channel protein 2	0.0747	0.9513	0.944
Toxoplasma gondii	hypothetical protein	0.0747	0.9513	0.5
Echinococcus granulosus	potassium voltage gated channel subfamily D	0.0747	0.9513	0.944
Echinococcus granulosus	voltage dependent calcium channel	0.0747	0.9513	0.944
Echinococcus granulosus	two pore calcium channel protein 2	0.0747	0.9513	0.944
Echinococcus multilocularis	TRP (transient receptor potential) channel	0.0747	0.9513	0.944
Echinococcus granulosus	cyclic nucleotide gated cation channel alpha 3	0.0747	0.9513	0.944
Echinococcus granulosus	voltage gated potassium channel	0.0747	0.9513	0.944
Treponema pallidum	amino acid ABC transporter, periplasmic binding protein	0.0194	0	0.5
Echinococcus multilocularis	cyclic nucleotide gated cation channel	0.0747	0.9513	0.944
Trypanosoma brucei	Voltage-dependent calcium channel subunit, putative	0.0747	0.9513	0.5
Toxoplasma gondii	3'5'-cyclic nucleotide phosphodiesterase domain-containing protein	0.0747	0.9513	0.5
Echinococcus granulosus	shaker cognate	0.0747	0.9513	0.944
Echinococcus multilocularis	potassium voltage gated channel subfamily D	0.0747	0.9513	0.944
Echinococcus granulosus	potassium voltage gated channel protein	0.0747	0.9513	0.944
Trypanosoma cruzi	inositol 1,4,5-trisphosphate receptor, putative	0.0747	0.9513	0.5
Echinococcus multilocularis	potassium voltage gated channel subfamily H	0.0747	0.9513	0.944
Trypanosoma brucei	inositol 1,4,5-trisphosphate receptor	0.0747	0.9513	0.5
Echinococcus multilocularis	voltage dependent calcium channel type d subunit	0.0747	0.9513	0.944
Echinococcus granulosus	calcium activated potassium channel	0.0747	0.9513	0.944
Echinococcus multilocularis	transient receptor potential cation channel	0.0747	0.9513	0.944
Echinococcus multilocularis	transient receptor potential cation channel	0.0775	1	1
Toxoplasma gondii	transporter, cation channel family protein	0.0747	0.9513	0.5
Echinococcus granulosus	voltage gated hydrogen channel 1	0.0747	0.9513	0.944
Echinococcus multilocularis	sodium leak channel non selective protein	0.0747	0.9513	0.944
Echinococcus multilocularis	potassium voltage gated channel subfamily D	0.0747	0.9513	0.944
Echinococcus granulosus	hyperpolarization activated cyclic	0.0747	0.9513	0.944
Treponema pallidum	amino acid ABC transporter, periplasmic binding protein (hisJ)	0.0194	0	0.5
Trichomonas vaginalis	voltage and ligand gated potassium channel, putative	0.0747	0.9513	0.5
Echinococcus multilocularis	transient receptor potential cation channel	0.0747	0.9513	0.944
Echinococcus multilocularis	potassium:sodium hyperpolarization activated	0.0747	0.9513	0.944
Echinococcus granulosus	potassium large conductance calcium activated	0.0747	0.9513	0.944
Echinococcus multilocularis	potassium voltage gated channel subfamily KQT	0.0747	0.9513	0.944
Echinococcus granulosus	transient receptor potential cation channel	0.0775	1	1
Echinococcus granulosus	short transient receptor potential channel 6	0.0775	1	1
Echinococcus multilocularis	transient receptor potential cation channel	0.0747	0.9513	0.944
Echinococcus granulosus	potassium voltage gated channel protein	0.0747	0.9513	0.944
Leishmania major	calcium channel protein, putative,ion transporter, putative	0.0747	0.9513	0.5
Schistosoma mansoni	transient receptor potential channel	0.0775	1	1
Echinococcus multilocularis	transient receptor potential cation channel	0.0775	1	1
Echinococcus multilocularis	short transient receptor potential channel 6	0.0775	1	1
Echinococcus granulosus	sodium channel protein	0.0747	0.9513	0.944
Loa Loa (eye worm)	hypothetical protein	0.0775	1	1
Echinococcus multilocularis	voltage gated potassium channel	0.0747	0.9513	0.944
Echinococcus granulosus	potassium voltage gated channel subfamily D	0.0747	0.9513	0.944
Echinococcus granulosus	hypothetical protein	0.0747	0.9513	0.944
Echinococcus multilocularis	voltage gated potassium channel	0.0747	0.9513	0.944
Echinococcus granulosus	transient receptor potential cation channel	0.0747	0.9513	0.944
Echinococcus granulosus	potassium voltage gated channel subfamily D	0.0747	0.9513	0.944
Onchocerca volvulus	Transient receptor potential cation channel trpm homolog	0.0747	0.9513	0.5
Loa Loa (eye worm)	hypothetical protein	0.0747	0.9513	0.0001
Echinococcus multilocularis	conserved hypothetical protein	0.0747	0.9513	0.944
Echinococcus multilocularis	short transient receptor potential channel 6	0.0747	0.9513	0.944
Echinococcus granulosus	potassium channel KvQLT family member kqt 1	0.0747	0.9513	0.944

Activities

Activity type	Activity value	Assay description	Source	Reference
Ki (binding)	= 230 uM	Inhibition potency against Cholecystokinin-8-Inactivating Peptidase (Serine Peptidase).	ChEMBL.	10691692

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: CHEMBL2371232

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1744519