TDR Targets

Basic information

Technical information

TDR Targets ID: 1742124
Name: (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino] -3-cyclohexylpropanoic acid
MW: 270.368 | Formula: C14H26N2O3
H donors: 3 H acceptors: 3 LogP: 0.44 Rotable bonds: 7
Rule of 5 violations (Lipinski): 1
SMILES: N[C@H](C(=O)N[C@H](C(=O)O)CC1CCCCC1)C(C)C
InChi: 1S/C14H26N2O3/c1-9(2)12(15)13(17)16-11(14(18)19)8-10-6-4-3-5-7-10/h9-12H,3-8,15H2,1-2H3,(H,16,17)(H,18,19)/t11-,12-/m0/s1
InChiKey: ZRHYCGMQPVCRJZ-RYUDHWBXSA-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-[[(2S)-2-amino-3-methyl-butanoyl]amino]-3-cyclohexyl-propanoic acid
(2S)-2-[[(2S)-2-amino-3-methyl-1-oxobutyl]amino]-3-cyclohexylpropanoic acid
(2S)-2-[[(2S)-2-amino-3-methyl-butanoyl]amino]-3-cyclohexyl-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
Schistosoma mansoni	smad1 5 8 and	0.0008	0.0057	0.0084
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0059	0.0709	0.1051
Trichomonas vaginalis	receptor histidine kinase, putative	0.003	0.0332	1
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0015	0.0149	0.0149
Leishmania major	pyruvate dehydrogenase (lipoamide) kinase, putative	0.0186	0.2327	0.3113
Brugia malayi	DNA gyrase/topoisomerase IV, A subunit family protein	0.003	0.0332	0.0492
Echinococcus granulosus	TGF beta signal transducer SmadC	0.0008	0.0057	0.0084
Entamoeba histolytica	hypothetical protein	0.0036	0.0409	1
Schistosoma mansoni	heat shock protein	0.003	0.0332	0.0492
Loa Loa (eye worm)	hypothetical protein	0.0015	0.0149	0.0222
Brugia malayi	MH2 domain containing protein	0.0118	0.1464	0.2172
Brugia malayi	MH2 domain containing protein	0.0008	0.0057	0.0084
Trichomonas vaginalis	receptor histidine kinase, putative	0.003	0.0332	1
Echinococcus multilocularis	mothers against decapentaplegic 5	0.0008	0.0057	0.0057
Schistosoma mansoni	DNA topoisomerase II	0.003	0.0332	0.0492
Wolbachia endosymbiont of Brugia malayi	DNA gyrase, topoisomerase II, B subunit, GyrB	0.003	0.0332	0.5
Plasmodium vivax	endoplasmin, putative	0.003	0.0332	0.5
Loa Loa (eye worm)	transcription factor SMAD2	0.0118	0.1464	0.2172
Chlamydia trachomatis	DNA gyrase subunit B	0.003	0.0332	0.5
Treponema pallidum	DNA gyrase, subunit B (gyrB)	0.003	0.0332	0.5
Schistosoma mansoni	transcription factor LCR-F1	0.0036	0.0409	0.0607
Echinococcus multilocularis	heat shock protein 90	0.003	0.0332	0.0332
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0036	0.0409	0.0409
Mycobacterium tuberculosis	Possible two component sensor kinase TcrY	0.003	0.0332	0.5
Schistosoma mansoni	endoplasmin	0.003	0.0332	0.0492
Loa Loa (eye worm)	endoplasmin	0.003	0.0332	0.0492
Mycobacterium tuberculosis	Conserved protein	0.003	0.0332	0.5
Schistosoma mansoni	hypothetical protein	0.0036	0.0409	0.0607
Brugia malayi	CXXC zinc finger family protein	0.0028	0.031	0.046
Schistosoma mansoni	cpg binding protein	0.0029	0.033	0.049
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0044	0.0521	0.0772
Brugia malayi	F/Y-rich N-terminus family protein	0.0008	0.0063	0.0093
Mycobacterium tuberculosis	Two component sensor kinase MprB	0.003	0.0332	0.5
Trichomonas vaginalis	sensory transduction histidine kinase bacterial, putative	0.003	0.0332	1
Plasmodium vivax	heat shock protein 86, putative	0.003	0.0332	0.5
Loa Loa (eye worm)	heat shock protein 90	0.003	0.0332	0.0492
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0044	0.0521	0.0521
Echinococcus granulosus	smad	0.0008	0.0057	0.0084
Echinococcus multilocularis	heat shock protein	0.003	0.0332	0.0332
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0044	0.0521	0.0772
Echinococcus granulosus	mixed lineage leukemia protein mll	0.0007	0.0042	0.0063
Plasmodium vivax	DNA topoisomerase II, putative	0.003	0.0332	0.5
Mycobacterium leprae	Probable two-component sensor kinase	0.003	0.0332	0.5
Mycobacterium ulcerans	two component sensor histidine kinase PrrB	0.003	0.0332	0.5
Loa Loa (eye worm)	hypothetical protein	0.0004	0.0011	0.0016
Plasmodium falciparum	DNA topoisomerase VI, b subunit, putative	0.003	0.0332	0.5
Schistosoma mansoni	cpg binding protein	0.0029	0.033	0.049
Entamoeba histolytica	hypothetical protein	0.0036	0.0409	1
Echinococcus multilocularis	histone lysine N methyltransferase MLL3	0.0009	0.0064	0.0064
Schistosoma mansoni	TGF-beta signal transducer Smad2	0.0008	0.0057	0.0084
Loa Loa (eye worm)	hypothetical protein	0.003	0.0332	0.0492
Mycobacterium ulcerans	sensor kinase from two component regulatory system	0.003	0.0332	0.5
Trichomonas vaginalis	sensor histidine kinase, putative	0.003	0.0332	1
Brugia malayi	heat shock protein 90	0.003	0.0332	0.0492
Loa Loa (eye worm)	hypothetical protein	0.0531	0.6741	1
Wolbachia endosymbiont of Brugia malayi	signal transduction histidine kinase and receiver	0.003	0.0332	0.5
Trichomonas vaginalis	sensory transduction histidine kinase, putative	0.003	0.0332	1
Brugia malayi	MH1 domain containing protein	0.0004	0.0011	0.0016
Onchocerca volvulus	DNA topoisomerase 2 homolog	0.003	0.0332	1
Mycobacterium leprae	Probable two component sensor kinase MprB	0.003	0.0332	0.5
Loa Loa (eye worm)	MH1 domain-containing protein	0.0008	0.0057	0.0084
Brugia malayi	Smad1	0.0008	0.0057	0.0084
Echinococcus multilocularis	cpg binding protein	0.0029	0.033	0.033
Mycobacterium ulcerans	putative regultory protein	0.003	0.0332	0.5
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0048	0.0572	0.0848
Toxoplasma gondii	pyruvate dehydrogenase kinase, putative	0.0186	0.2327	0.8409
Mycobacterium tuberculosis	Two component sensory transduction histidine kinase MtrB	0.003	0.0332	0.5
Schistosoma mansoni	smad1 5 8 and	0.0008	0.0057	0.0084
Mycobacterium leprae	TWO COMPONENT SENSOR HISTIDINE KINASE PRRB	0.003	0.0332	0.5
Brugia malayi	MH1 domain containing protein	0.0008	0.0057	0.0084
Loa Loa (eye worm)	MH2 domain-containing protein	0.0118	0.1464	0.2172
Mycobacterium ulcerans	two component system membrane associated sensor kinase	0.003	0.0332	0.5
Schistosoma mansoni	hypothetical protein	0.0168	0.2098	0.3112
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0004	0.0005	0.0007
Trichomonas vaginalis	two component sensor and regulator histidine kinase bacteria, putative	0.003	0.0332	1
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0015	0.0149	0.0222
Toxoplasma gondii	ATPase/histidine kinase/DNA gyrase B/HSP90 domain-containing protein	0.0215	0.2704	1
Toxoplasma gondii	histone lysine methyltransferase SET1	0.0053	0.0628	0.125
Mycobacterium ulcerans	two component sensor kinase MprB	0.003	0.0332	0.5
Mycobacterium ulcerans	DNA gyrase subunit B	0.003	0.0332	0.5
Schistosoma mansoni	pyruvate dehydrogenase	0.0501	0.6363	0.944
Schistosoma mansoni	hypothetical protein	0.0015	0.0149	0.0222
Brugia malayi	hypothetical protein	0.0036	0.0409	0.0607
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0015	0.0149	0.0222
Trichomonas vaginalis	mismatch repair protein Mlh1C (mutL homolog)	0.003	0.0332	1
Trichomonas vaginalis	heat shock protein, putative	0.003	0.0332	1
Brugia malayi	Endoplasmin precursor	0.003	0.0332	0.0492
Echinococcus granulosus	cpg binding protein	0.0029	0.033	0.049
Schistosoma mansoni	hypothetical protein	0.0015	0.0149	0.0222
Echinococcus multilocularis	GPCR, family 2	0.0015	0.0149	0.0149
Echinococcus granulosus	heat shock protein 90	0.003	0.0332	0.0492
Echinococcus granulosus	DNA topoisomerase 2 alpha	0.003	0.0332	0.0492
Leishmania major	developmentally regulated phosphoprotein-like protein	0.0531	0.6741	1
Brugia malayi	MH1 domain containing protein	0.0004	0.0011	0.0016
Trypanosoma brucei	developmentally regulated phosphoprotein	0.0531	0.6741	1
Trichomonas vaginalis	heat shock protein, putative	0.003	0.0332	1
Schistosoma mansoni	smad1 5 8 and	0.0008	0.0057	0.0084
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0015	0.0149	0.0149
Mycobacterium ulcerans	two component sensor histidine kinase TrcS	0.003	0.0332	0.5
Schistosoma mansoni	hypothetical protein	0.0015	0.0149	0.0222
Echinococcus granulosus	histone lysine N methyltransferase MLL3	0.0009	0.0064	0.0095
Echinococcus granulosus	histone lysine N methyltransferase MLL3	0.0007	0.0042	0.0063
Echinococcus multilocularis	histone lysine N methyltransferase MLL3	0.0007	0.0042	0.0042
Plasmodium falciparum	DNA topoisomerase 2	0.003	0.0332	0.5
Echinococcus multilocularis	Pyruvate dehydrogenase (lipoamide) kinase	0.0531	0.6741	0.6741
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0036	0.0409	0.0607
Echinococcus granulosus	mothers against decapentaplegic 5	0.0008	0.0057	0.0084
Wolbachia endosymbiont of Brugia malayi	membrane associated signal transduction histidine kinase	0.003	0.0332	0.5
Echinococcus multilocularis	geminin	0.0168	0.2098	0.2098
Mycobacterium leprae	PUTATIVE TWO COMPONENT SENSOR HISTIDINE KINASE SENX3	0.003	0.0332	0.5
Brugia malayi	MH1 domain containing protein	0.0008	0.0057	0.0084
Mycobacterium ulcerans	two component system response phosphate sensor kinase, PhoR	0.003	0.0332	0.5
Plasmodium vivax	DNA gyrase subunit B, putative	0.003	0.0332	0.5
Echinococcus multilocularis	DNA topoisomerase 2 alpha	0.003	0.0332	0.0332
Trichomonas vaginalis	DNA topoisomerase II, putative	0.003	0.0332	1
Trichomonas vaginalis	sensory transduction histidine kinase bacterial, putative	0.003	0.0332	1
Echinococcus multilocularis	Pyruvate dehydrogenase (lipoamide) kinase	0.0531	0.6741	0.6741
Echinococcus granulosus	GPCR family 2	0.0015	0.0149	0.0222
Echinococcus granulosus	geminin	0.0168	0.2098	0.3112
Schistosoma mansoni	endoplasmin	0.003	0.0332	0.0492
Plasmodium falciparum	DNA gyrase subunit B	0.003	0.0332	0.5
Mycobacterium tuberculosis	Two component sensor histidine kinase PrrB	0.003	0.0332	0.5
Mycobacterium tuberculosis	Probable two component sensor kinase	0.003	0.0332	0.5
Schistosoma mansoni	cpg binding protein	0.0028	0.031	0.046
Loa Loa (eye worm)	CXXC zinc finger family protein	0.0028	0.031	0.046
Echinococcus multilocularis	mixed lineage leukemia protein mll	0.0007	0.0042	0.0042
Plasmodium falciparum	endoplasmin, putative	0.003	0.0332	0.5
Mycobacterium tuberculosis	Two component sensor histidine kinase DevS	0.003	0.0332	0.5
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0044	0.0521	0.0772
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0015	0.0149	0.0222
Loa Loa (eye worm)	nuclear factor I	0.0004	0.0011	0.0016
Loa Loa (eye worm)	hypothetical protein	0.003	0.0332	0.0492
Brugia malayi	Latrophilin receptor protein 2	0.0015	0.0149	0.0222
Plasmodium falciparum	heat shock protein 90	0.003	0.0332	0.5
Mycobacterium ulcerans	two component sensor histidine kinase SenX3	0.003	0.0332	0.5
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0015	0.0149	0.0222
Echinococcus multilocularis	TGF beta signal transducer SmadC	0.0008	0.0057	0.0057
Mycobacterium tuberculosis	Possible two component sensor kinase	0.003	0.0332	0.5
Echinococcus multilocularis	smad	0.0008	0.0057	0.0057
Mycobacterium ulcerans	two component regulator - sensor kinase	0.003	0.0332	0.5
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0044	0.0521	0.0772
Schistosoma mansoni	smad	0.0008	0.0057	0.0084
Schistosoma mansoni	hypothetical protein	0.0015	0.0149	0.0222
Brugia malayi	DNA topoisomerase II, alpha isozyme	0.003	0.0332	0.0492
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0044	0.0521	0.0521
Entamoeba histolytica	hypothetical protein	0.0036	0.0409	1
Loa Loa (eye worm)	Smad1	0.0008	0.0057	0.0084
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0044	0.0521	0.0772
Mycobacterium ulcerans	two component sensor histidine kinase DevS	0.003	0.0332	0.5
Chlamydia trachomatis	DNA gyrase subunit B	0.003	0.0332	0.5
Trypanosoma cruzi	pyruvate dehydrogenase (lipoamide) kinase, putative	0.0186	0.2327	0.3113
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0048	0.0572	0.0848
Chlamydia trachomatis	two component regulatory system sensor histidine kinase	0.003	0.0332	0.5
Schistosoma mansoni	pyruvate dehydrogenase	0.0501	0.6363	0.944
Brugia malayi	MH2 domain containing protein	0.0008	0.0057	0.0084
Mycobacterium tuberculosis	Two component sensor kinase [second part]	0.003	0.0332	0.5
Schistosoma mansoni	hypothetical protein	0.0033	0.0376	0.0558
Entamoeba histolytica	hypothetical protein	0.0036	0.0409	1
Echinococcus granulosus	Smad4	0.0008	0.0057	0.0084
Echinococcus multilocularis	Smad4	0.0008	0.0057	0.0057
Schistosoma mansoni	Smad4	0.0008	0.0057	0.0084
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0044	0.0521	0.0772
Trichomonas vaginalis	endoplasmin, putative	0.003	0.0332	1
Loa Loa (eye worm)	hypothetical protein	0.0048	0.0572	0.0848
Loa Loa (eye worm)	MH2 domain-containing protein	0.0008	0.0057	0.0084
Giardia lamblia	Pms1-like protein	0.003	0.0332	0.5
Onchocerca volvulus	DNA topoisomerase 2 homolog	0.003	0.0332	1
Loa Loa (eye worm)	TOPoisomerase family member	0.003	0.0332	0.0492
Trypanosoma cruzi	developmentally regulated phosphoprotein, putative	0.0531	0.6741	1
Schistosoma mansoni	hypothetical protein	0.0168	0.2098	0.3112
Onchocerca volvulus	Putative DNA topoisomerase 2, mitochondrial	0.003	0.0332	1
Echinococcus granulosus	heat shock protein	0.003	0.0332	0.0492
Brugia malayi	kinase, mitochondrial precursor	0.0531	0.6741	1
Echinococcus granulosus	Pyruvate dehydrogenase lipoamide kinase	0.0531	0.6741	1
Schistosoma mansoni	heat shock protein	0.003	0.0332	0.0492
Mycobacterium tuberculosis	Possible two component system response sensor kinase membrane associated PhoR	0.003	0.0332	0.5
Treponema pallidum	chemotaxis histidine kinase (cheA)	0.003	0.0332	0.5
Plasmodium vivax	hypothetical protein, conserved	0.003	0.0332	0.5
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0044	0.0521	0.0772
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0048	0.0572	0.0848
Brugia malayi	latrophilin 2 splice variant baaae	0.0033	0.0376	0.0558
Mycobacterium tuberculosis	DNA gyrase (subunit B) GyrB (DNA topoisomerase (ATP-hydrolysing)) (DNA topoisomerase II) (type II DNA topoisomerase)	0.003	0.0332	0.5
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0007	0.0042	0.0063
Mycobacterium tuberculosis	Two component sensor histidine kinase TrcS	0.003	0.0332	0.5
Onchocerca volvulus		0.0028	0.031	0.9344
Loa Loa (eye worm)	histone methyltransferase	0.0009	0.0064	0.0095
Mycobacterium tuberculosis	Two component sensor histidine kinase DosT	0.003	0.0332	0.5
Brugia malayi	Probable DNA topoisomerase II	0.003	0.0332	0.0492
Loa Loa (eye worm)	hypothetical protein	0.0033	0.0376	0.0558
Giardia lamblia	Heat shock protein HSP 90-alpha	0.003	0.0332	0.5
Mycobacterium tuberculosis	Probable sensor protein KdpD	0.003	0.0332	0.5
Mycobacterium ulcerans	two component sensory transduction histidine kinase MtrB	0.003	0.0332	0.5
Schistosoma mansoni	pyruvate dehydrogenase	0.0531	0.6741	1
Trypanosoma brucei	pyruvate dehydrogenase (lipoamide) kinase, putative	0.0186	0.2327	0.3113

Activities

Activity type	Activity value	Assay description	Source	Reference
Ki (binding)	= 3000 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: CHEMBL2371268

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 1742124