Detailed information for compound 54721

Basic information

Technical information
  • TDR Targets ID: 54721
  • Name: benzyl (2S)-2-[[(2S)-2-amino-5-(diaminomethyl ideneamino)pentanoyl]amino]-3-phenylpropanoat e
  • MW: 411.497 | Formula: C22H29N5O3
  • H donors: 4 H acceptors: 2 LogP: 1.24 Rotable bonds: 13
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C([C@H](Cc1ccccc1)NC(=O)[C@H](CCCN=C(N)N)N)OCc1ccccc1
  • InChi: 1S/C22H29N5O3/c23-18(12-7-13-26-22(24)25)20(28)27-19(14-16-8-3-1-4-9-16)21(29)30-15-17-10-5-2-6-11-17/h1-6,8-11,18-19H,7,12-15,23H2,(H,27,28)(H4,24,25,26)/t18-,19-/m0/s1
  • InChiKey: LWKCJBAHERHXAM-OALUTQOASA-N  

Network

Hover on a compound node to display the structore

Synonyms

  • benzyl (2S)-2-[[(2S)-2-amino-5-guanidino-pentanoyl]amino]-3-phenyl-propanoate
  • (2S)-2-[[(2S)-2-amino-5-guanidino-1-oxopentyl]amino]-3-phenylpropanoic acid benzyl ester
  • phenylmethyl (2S)-2-[[(2S)-2-azanyl-5-[bis(azanyl)methylideneamino]pentanoyl]amino]-3-phenyl-propanoate
  • (2S)-2-[[(2S)-2-amino-5-guanidino-pentanoyl]amino]-3-phenyl-propionic acid benzyl ester
  • phenylmethyl (2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoate
  • phenylmethyl (2S)-2-[[(2S)-2-amino-5-guanidino-pentanoyl]amino]-3-phenyl-propanoate
  • (2S)-2-[[(2S)-2-amino-5-guanidino-1-oxopentyl]amino]-3-phenylpropanoic acid phenylmethyl ester
  • phenylmethyl (2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenyl-propanoate

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
Schistosoma mansoni serine-rich repeat protein 0.0532 0.1462 0.1462
Schistosoma mansoni twik family of potassium channels-related 0.0146 0.0288 0.0288
Trypanosoma cruzi hypothetical protein, conserved 0.0146 0.0288 1
Loa Loa (eye worm) uncoordinated protein 58 0.0146 0.0288 0.0276
Echinococcus multilocularis twik family of potassium channels 0.0146 0.0288 0.0276
Echinococcus granulosus potassium channel subfamily K 0.0146 0.0288 0.0276
Echinococcus granulosus Two pore potassium channel protein sup 9 0.0146 0.0288 0.0276
Leishmania major hypothetical protein, conserved 0.0146 0.0288 1
Echinococcus granulosus potassium channel subfamily K 8 0.0146 0.0288 0.0276
Loa Loa (eye worm) hypothetical protein 0.0146 0.0288 0.0276
Echinococcus multilocularis serotonin receptor 0.0411 0.1097 0.1085
Loa Loa (eye worm) hypothetical protein 0.0146 0.0288 0.0276
Loa Loa (eye worm) hypothetical protein 0.0146 0.0288 0.0276
Trypanosoma cruzi ion transport protein, putative 0.0146 0.0288 1
Trypanosoma cruzi calcium-activated potassium channel, putative 0.0146 0.0288 1
Echinococcus granulosus voltage dependent calcium channel subunit 0.2263 0.6728 0.6724
Loa Loa (eye worm) hypothetical protein 0.0411 0.1097 0.1085
Schistosoma mansoni calcium-activated potassium channel 0.0146 0.0288 0.0288
Echinococcus multilocularis voltage dependent calcium channel subunit 0.2263 0.6728 0.6724
Schistosoma mansoni calcium-activated potassium channel 0.3339 1 1
Echinococcus multilocularis potassium channel subfamily K 8 0.0146 0.0288 0.0276
Mycobacterium ulcerans ion transport protein 0.0146 0.0288 0.5
Echinococcus granulosus TWiK family of potassium channels protein 7 0.0146 0.0288 0.0276
Toxoplasma gondii ion channel protein 0.0146 0.0288 1
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0146 0.0288 0.5
Loa Loa (eye worm) hypothetical protein 0.0146 0.0288 0.0276
Trypanosoma cruzi ion transport protein, putative 0.0146 0.0288 1
Schistosoma mansoni hypothetical protein 0.3339 1 1
Echinococcus multilocularis small conductance calcium activated potassium 0.3339 1 1
Toxoplasma gondii ion channel protein 0.0146 0.0288 1
Mycobacterium ulcerans transmembrane cation transporter 0.0146 0.0288 0.5
Plasmodium vivax potassium channel, putative 0.0146 0.0288 1
Loa Loa (eye worm) TWK-7 protein 0.0146 0.0288 0.0276
Loa Loa (eye worm) hypothetical protein 0.0146 0.0288 0.0276
Loa Loa (eye worm) hypothetical protein 0.0146 0.0288 0.0276
Echinococcus granulosus twik family of potassium channels 0.0146 0.0288 0.0276
Schistosoma mansoni amine GPCR 0.106 0.3069 0.3069
Echinococcus multilocularis voltage dependent calcium channel subunit 0.1029 0.2976 0.2967
Echinococcus multilocularis Two pore potassium channel protein sup 9 0.0146 0.0288 0.0276
Plasmodium vivax potassium channel, putative 0.0146 0.0288 1
Loa Loa (eye worm) hypothetical protein 0.0146 0.0288 0.0276
Loa Loa (eye worm) hypothetical protein 0.0146 0.0288 0.0276
Loa Loa (eye worm) S-phase kinase-associated protein 1A 0.0146 0.0288 0.0276
Loa Loa (eye worm) large conductance calcium-activated potassium channel alpha subunit ai 0.0146 0.0288 0.0276
Schistosoma mansoni twik family of potassium channels-related 0.0146 0.0288 0.0288
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0146 0.0288 0.5
Trypanosoma brucei calcium-activated potassium channel, putative 0.0146 0.0288 1
Schistosoma mansoni twik family of potassium channels-related 0.0146 0.0288 0.0288
Loa Loa (eye worm) hypothetical protein 0.1497 0.4398 0.4391
Loa Loa (eye worm) hypothetical protein 0.0146 0.0288 0.0276
Echinococcus granulosus potassium channel subfamily K 8 0.0146 0.0288 0.0276
Loa Loa (eye worm) hypothetical protein 0.0146 0.0288 0.0276
Giardia lamblia Hypothetical protein 0.0146 0.0288 1
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0146 0.0288 0.5
Loa Loa (eye worm) hypothetical protein 0.0411 0.1097 0.1085
Loa Loa (eye worm) hypothetical protein 0.0146 0.0288 0.0276
Loa Loa (eye worm) hypothetical protein 0.0146 0.0288 0.0276
Loa Loa (eye worm) hypothetical protein 0.0353 0.0919 0.0908
Loa Loa (eye worm) hypothetical protein 0.0146 0.0288 0.0276
Schistosoma mansoni hypothetical protein 0.0532 0.1462 0.1462
Echinococcus multilocularis potassium channel subfamily K 8 0.0146 0.0288 0.0276
Loa Loa (eye worm) hypothetical protein 0.0146 0.0288 0.0276
Loa Loa (eye worm) hypothetical protein 0.0146 0.0288 0.0276
Loa Loa (eye worm) hypothetical protein 0.0456 0.1231 0.122
Loa Loa (eye worm) hypothetical protein 0.0146 0.0288 0.0276
Echinococcus granulosus biogenic amine 5HT receptor 0.0411 0.1097 0.1085
Schistosoma mansoni calcium-activated potassium channel 0.0146 0.0288 0.0288
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0146 0.0288 0.5
Schistosoma mansoni dihydropyridine-sensitive l-type calcium channel 0.0987 0.2848 0.2848
Trypanosoma cruzi hypothetical protein, conserved 0.0146 0.0288 1
Echinococcus multilocularis potassium channel subfamily K 0.0146 0.0288 0.0276
Loa Loa (eye worm) hypothetical protein 0.0146 0.0288 0.0276
Loa Loa (eye worm) hypothetical protein 0.3339 1 1
Loa Loa (eye worm) hypothetical protein 0.0146 0.0288 0.0276
Loa Loa (eye worm) hypothetical protein 0.0146 0.0288 0.0276
Echinococcus multilocularis serotonin receptor 0.0411 0.1097 0.1085
Brugia malayi Telomerase reverse transcriptase 0.0228 0.0538 0.265
Loa Loa (eye worm) hypothetical protein 0.0146 0.0288 0.0276
Loa Loa (eye worm) potassium voltage-gated channel subfamily Q member 5 0.0146 0.0288 0.0276
Plasmodium falciparum potassium channel 0.0146 0.0288 1
Trypanosoma cruzi calcium-activated potassium channel, putative 0.0146 0.0288 1
Loa Loa (eye worm) TWK-28 protein 0.0146 0.0288 0.0276
Echinococcus multilocularis TWiK family of potassium channels protein 7 0.0146 0.0288 0.0276
Onchocerca volvulus Telomerase reverse transcriptase homolog 0.0313 0.0799 1
Leishmania major hypothetical protein, conserved 0.0146 0.0288 1
Schistosoma mansoni hypothetical protein 0.0146 0.0288 0.0288
Echinococcus granulosus twik family of potassium channels 0.0146 0.0288 0.0276
Schistosoma mansoni dihydropyridine-sensitive l-type calcium channel 0.0498 0.1359 0.1359
Schistosoma mansoni calcium-activated potassium channel 0.2841 0.8484 0.8484
Schistosoma mansoni twik family of potassium channels-related 0.0146 0.0288 0.0288
Loa Loa (eye worm) hypothetical protein 0.0146 0.0288 0.0276
Trypanosoma cruzi calcium/potassium channel (CAKC), putative 0.0146 0.0288 1
Schistosoma mansoni twik family of potassium channels-related 0.0146 0.0288 0.0288
Trypanosoma brucei calcium/potassium channel (CAKC), putative 0.0146 0.0288 1
Loa Loa (eye worm) hypothetical protein 0.0146 0.0288 0.0276
Loa Loa (eye worm) hypothetical protein 0.0146 0.0288 0.0276
Schistosoma mansoni biogenic amine (5HT) receptor 0.0411 0.1097 0.1097
Loa Loa (eye worm) hypothetical protein 0.0146 0.0288 0.0276
Loa Loa (eye worm) hypothetical protein 0.0146 0.0288 0.0276
Schistosoma mansoni twik family of potassium channels-related 0.0146 0.0288 0.0288
Echinococcus granulosus calcium activated potassium channel variant 0.0146 0.0288 0.0276
Trypanosoma cruzi calcium/potassium channel (CAKC), putative 0.0146 0.0288 1
Loa Loa (eye worm) hypothetical protein 0.0146 0.0288 0.0276
Loa Loa (eye worm) hypothetical protein 0.0146 0.0288 0.0276
Loa Loa (eye worm) hypothetical protein 0.0146 0.0288 0.0276
Mycobacterium tuberculosis Possible transmembrane cation transporter 0.0146 0.0288 0.5
Echinococcus granulosus voltage dependent calcium channel subunit 0.1029 0.2976 0.2967
Loa Loa (eye worm) hypothetical protein 0.0146 0.0288 0.0276
Schistosoma mansoni twik family of potassium channels-related 0.0146 0.0288 0.0288
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0146 0.0288 0.5
Loa Loa (eye worm) hypothetical protein 0.0146 0.0288 0.0276
Loa Loa (eye worm) hypothetical protein 0.0146 0.0288 0.0276
Loa Loa (eye worm) hypothetical protein 0.0146 0.0288 0.0276
Schistosoma mansoni twik family of potassium channels-related 0.0146 0.0288 0.0288
Loa Loa (eye worm) hypothetical protein 0.0146 0.0288 0.0276
Plasmodium falciparum potassium channel 0.0146 0.0288 1
Echinococcus multilocularis calcium activated potassium channel variant 0.0146 0.0288 0.0276
Brugia malayi Cache domain containing protein 0.0456 0.1231 1
Entamoeba histolytica calcium-gated potassium channel protein, putative 0.0146 0.0288 0.5
Loa Loa (eye worm) hypothetical protein 0.1344 0.3931 0.3924
Leishmania major calcium/potassium channel (CAKC), putative 0.0146 0.0288 1
Leishmania major ion transport protein-like protein 0.0146 0.0288 1
Echinococcus multilocularis twik family of potassium channels 0.0146 0.0288 0.0276
Leishmania major potassium channel subunit-like protein 0.0146 0.0288 1

Activities

Activity type Activity value Assay description Source Reference
MIC (functional) = 75 ug ml-1 Minimum inhibitory concentration against methicillin-resistant S. epidermidis (ATCC 27626) ChEMBL. 12699374
MIC (functional) > 200 ug ml-1 Minimum inhibitory concentration against Escherichia coli ChEMBL. 12699374
MIC (functional) = 200 ug ml-1 Minimum inhibitory concentration against Staphylococcus aureus ChEMBL. 12699374
MIC (functional) = 200 ug ml-1 Minimum inhibitory concentration against methicillin-resistant S. aureus (ATCC 33591) ChEMBL. 12699374
MIC (functional) > 200 ug ml-1 Minimum inhibitory concentration against Escherichia coli ChEMBL. 12699374

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

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.