Detailed information for compound 1745280

Basic information

Technical information
  • TDR Targets ID: 1745280
  • Name: (2S)-2-[[(2S)-3-methyl-2-(phenylmethylamino)b utanoyl]amino]pentanoic acid
  • MW: 306.4 | Formula: C17H26N2O3
  • H donors: 3 H acceptors: 3 LogP: 0.6 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCC[C@@H](C(=O)O)NC(=O)[C@H](C(C)C)NCc1ccccc1
  • InChi: 1S/C17H26N2O3/c1-4-8-14(17(21)22)19-16(20)15(12(2)3)18-11-13-9-6-5-7-10-13/h5-7,9-10,12,14-15,18H,4,8,11H2,1-3H3,(H,19,20)(H,21,22)/t14-,15-/m0/s1
  • InChiKey: QBBBNVSEILDMQA-GJZGRUSLSA-N  

Network

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Synonyms

  • (2S)-2-[[(2S)-3-methyl-1-oxo-2-(phenylmethylamino)butyl]amino]pentanoic acid
  • (2S)-2-[[(2S)-2-(benzylamino)-3-methyl-butanoyl]amino]valeric 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

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Brugia malayi Trypsin-like protease protein 5 0.0443 0.0849 0.081
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0443 0.0849 0.0805
Entamoeba histolytica SH2-protein kinase domain containing protein 0.0152 0.0048 0.5
Loa Loa (eye worm) TK/FER protein kinase 0.0152 0.0048 0.0049
Echinococcus multilocularis transmembrane protease serine 3 0.0443 0.0849 0.3218
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0443 0.0849 0.0805
Toxoplasma gondii PAN domain-containing protein 0.1503 0.3758 1
Echinococcus multilocularis enteropeptidase 0.0443 0.0849 0.3218
Onchocerca volvulus 0.1058 0.2536 0.2518
Schistosoma mansoni cercarial elastase (S01 family) 0.0443 0.0849 0.0805
Loa Loa (eye worm) TK/FER protein kinase 0.0152 0.0048 0.0049
Plasmodium vivax cysteine repeat modular protein 1, putative 0.1058 0.2536 0.5
Loa Loa (eye worm) hypothetical protein 0.0443 0.0849 0.0855
Loa Loa (eye worm) TK/ROR protein kinase 0.115 0.2789 0.2809
Schistosoma mansoni cercarial elastase (S01 family) 0.0443 0.0849 0.0805
Loa Loa (eye worm) TK/FER protein kinase 0.0152 0.0048 0.0049
Mycobacterium ulcerans hypothetical protein 0.0443 0.0849 0.5
Trypanosoma cruzi hypothetical protein, conserved 0.1058 0.2536 0.5
Loa Loa (eye worm) TK/FER protein kinase 0.0152 0.0048 0.0049
Schistosoma mansoni cercarial elastase (S01 family) 0.0443 0.0849 0.0805
Loa Loa (eye worm) TK/FER protein kinase 0.0152 0.0048 0.0049
Onchocerca volvulus 0.0443 0.0849 0.081
Loa Loa (eye worm) hypothetical protein 0.0443 0.0849 0.0855
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.3751 0.9931 0.9931
Echinococcus multilocularis Mastin 0.0443 0.0849 0.3218
Echinococcus granulosus subfamily S1A unassigned peptidase S01 family 0.0443 0.0849 0.3218
Loa Loa (eye worm) SRC-1 0.0152 0.0048 0.0049
Schistosoma mansoni aminopeptidase PILS (M01 family) 0.0443 0.0849 0.0805
Onchocerca volvulus 0.0443 0.0849 0.081
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0443 0.0849 0.0805
Loa Loa (eye worm) trypsin family protein 0.0443 0.0849 0.0855
Onchocerca volvulus 0.3751 0.9931 1
Echinococcus multilocularis subfamily S1A unassigned peptidase (S01 family) 0.0443 0.0849 0.3218
Echinococcus multilocularis tissue type plasminogen activator 0.1058 0.2536 1
Plasmodium falciparum cysteine repeat modular protein 1 0.1058 0.2536 0.5
Brugia malayi Protein kinase domain containing protein 0.115 0.2789 0.2774
Schistosoma mansoni cercarial elastase (S01 family) 0.0443 0.0849 0.0805
Loa Loa (eye worm) TK/FER protein kinase 0.0152 0.0048 0.0049
Brugia malayi Trypsin family protein 0.3751 0.9931 1
Echinococcus granulosus transmembrane protease serine 3 0.0443 0.0849 0.3218
Loa Loa (eye worm) hypothetical protein 0.3751 0.9931 1
Toxoplasma gondii PAN domain-containing protein 0.1503 0.3758 1
Schistosoma mansoni cercarial elastase (S01 family) 0.0443 0.0849 0.0805
Brugia malayi Trypsin family protein 0.0443 0.0849 0.081
Echinococcus multilocularis glycoprotein Antigen 5 0.0443 0.0849 0.3218
Loa Loa (eye worm) hypothetical protein 0.1058 0.2536 0.2554
Loa Loa (eye worm) TK/FER protein kinase 0.0152 0.0048 0.0049
Echinococcus granulosus enteropeptidase 0.0443 0.0849 0.3218
Schistosoma mansoni hypothetical protein 0.1058 0.2536 0.25
Loa Loa (eye worm) hypothetical protein 0.0152 0.0048 0.0049
Echinococcus multilocularis Peptidase S1 S6, chymotrypsin Hap 0.0443 0.0849 0.3218
Schistosoma mansoni cercarial elastase (S01 family) 0.0443 0.0849 0.0805
Loa Loa (eye worm) TK protein kinase 0.0152 0.0048 0.0049
Brugia malayi hypothetical protein 0.0443 0.0849 0.081
Loa Loa (eye worm) TK/FER protein kinase 0.0152 0.0048 0.0049
Schistosoma mansoni cercarial elastase (S01 family) 0.0443 0.0849 0.0805
Loa Loa (eye worm) TK/ABL protein kinase 0.0152 0.0048 0.0049
Onchocerca volvulus 0.0443 0.0849 0.081
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0456 0.0884 0.084
Echinococcus granulosus Peptidase S1 S6 chymotrypsin Hap 0.0443 0.0849 0.3218
Loa Loa (eye worm) TK/FER protein kinase 0.0152 0.0048 0.0049
Loa Loa (eye worm) hypothetical protein 0.0443 0.0849 0.0855
Onchocerca volvulus 0.0443 0.0849 0.081
Brugia malayi Trypsin family protein 0.0443 0.0849 0.081
Schistosoma mansoni cercarial elastase (S01 family) 0.0443 0.0849 0.0805
Loa Loa (eye worm) hypothetical protein 0.0443 0.0849 0.0855
Loa Loa (eye worm) hypothetical protein 0.3751 0.9931 1
Onchocerca volvulus 0.0443 0.0849 0.081
Echinococcus granulosus Mastin 0.0443 0.0849 0.3218
Brugia malayi Kringle domain containing protein 0.1058 0.2536 0.2518
Schistosoma mansoni hypothetical protein 0.0443 0.0849 0.0805
Loa Loa (eye worm) hypothetical protein 0.0443 0.0849 0.0855
Echinococcus granulosus tissue type plasminogen activator 0.1058 0.2536 1
Schistosoma mansoni cercarial elastase (S01 family) 0.0443 0.0849 0.0805
Brugia malayi Trypsin family protein 0.0443 0.0849 0.081
Schistosoma mansoni hypothetical protein 0.0443 0.0849 0.0805
Echinococcus granulosus glycoprotein Antigen 5 0.0443 0.0849 0.3218
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0443 0.0849 0.0805
Schistosoma mansoni cercarial elastase (S01 family) 0.0443 0.0849 0.0805
Schistosoma mansoni cercarial elastase (S01 family) 0.0443 0.0849 0.0805
Leishmania major hypothetical protein, conserved 0.1058 0.2536 0.5
Brugia malayi Chymotrypsin-like protease CTRL-1 precursor 0.0443 0.0849 0.081
Onchocerca volvulus 0.3308 0.8713 0.8768
Loa Loa (eye worm) TK/FER protein kinase 0.0152 0.0048 0.0049

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) > 5000 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

Bibliographic References

No literature references available for this target.

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