Detailed information for compound 1893337

Basic information

Technical information
  • TDR Targets ID: 1893337
  • Name: (2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-(4-h ydroxyphenyl)propanoyl]amino]acetyl]amino]ace tyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]- 4-methylpentanoic acid
  • MW: 594.659 | Formula: C30H38N6O7
  • H donors: 8 H acceptors: 7 LogP: -0.54 Rotable bonds: 19
    Rule of 5 violations (Lipinski): 3
  • SMILES: CC(C[C@@H](C(=O)O)NC(=O)[C@H](Cc1c[nH]c2c1cccc2)NC(=O)CNC(=O)CNC(=O)[C@H](Cc1ccc(cc1)O)N)C
  • InChi: 1S/C30H38N6O7/c1-17(2)11-25(30(42)43)36-29(41)24(13-19-14-32-23-6-4-3-5-21(19)23)35-27(39)16-33-26(38)15-34-28(40)22(31)12-18-7-9-20(37)10-8-18/h3-10,14,17,22,24-25,32,37H,11-13,15-16,31H2,1-2H3,(H,33,38)(H,34,40)(H,35,39)(H,36,41)(H,42,43)/t22-,24-,25-/m0/s1
  • InChiKey: RLDBWDFQAZNDLP-HVCNVCAESA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • (2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methyl-pentanoic acid
  • (2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)-1-oxopropyl]amino]-1-oxoethyl]amino]-1-oxoethyl]amino]-3-(1H-indol-3-yl)-1-oxopropyl]amino]-4-methylpentanoic acid
  • (2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methyl-valeric acid
  • (2S)-2-[[(2S)-2-[2-[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]ethanoylamino]ethanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methyl-pentanoic 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
Leishmania major mitogen-activated protein kinase 3, putative,map kinase 3, putative 0.0637 0.1903 0.1903
Brugia malayi P38 map kinase family protein 2 0.0637 0.1903 0.1903
Echinococcus multilocularis mitogen activated protein kinase 14 0.0637 0.1903 0.1903
Plasmodium vivax isocitrate dehydrogenase [NADP], mitochondrial, putative 0.2208 1 0.5
Toxoplasma gondii isocitrate dehydrogenase 0.2208 1 0.5
Toxoplasma gondii isocitrate dehydrogenase 0.2208 1 0.5
Brugia malayi Isocitrate dehydrogenase 0.2208 1 1
Echinococcus multilocularis isocitrate dehydrogenase 0.2208 1 1
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) 0.2208 1 1
Wolbachia endosymbiont of Brugia malayi isocitrate dehydrogenase 0.0268 0 0.5
Trypanosoma brucei isocitrate dehydrogenase, putative 0.2208 1 1
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.2208 1 1
Echinococcus granulosus mitogen activated protein kinase 14 0.0637 0.1903 0.1903
Trypanosoma cruzi isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.2208 1 1
Echinococcus multilocularis mitogen activated protein kinase 11 0.0637 0.1903 0.1903
Echinococcus multilocularis mitogen activated protein kinase 11 0.0637 0.1903 0.1903
Mycobacterium leprae PROBABLE 3-ISOPROPYLMALATE DEHYDROGENASE LEUB (BETA-IPM DEHYDROGENASE) (IMDH) (3-IPM-DH) 0.0268 0 0.5
Loa Loa (eye worm) CMGC/MAPK/P38 protein kinase 0.0637 0.1903 0.1903
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.2208 1 1
Trypanosoma cruzi isocitrate dehydrogenase, putative 0.2208 1 1
Schistosoma mansoni NADP-specific isocitrate dehydrogenase 0.2208 1 1
Plasmodium falciparum isocitrate dehydrogenase [NADP], mitochondrial 0.2208 1 0.5
Echinococcus granulosus NADP dependent isocitrate dehydrogenase 0.2208 1 1
Trichomonas vaginalis isocitrate dehydrogenase, putative 0.0268 0 0.5
Echinococcus multilocularis mitogen activated protein kinase 14 0.0637 0.1903 0.1903
Trypanosoma brucei isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.2208 1 1
Mycobacterium tuberculosis Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP) 0.2208 1 1
Entamoeba histolytica tartrate dehydrogenase, putative 0.0268 0 0.5
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.2208 1 1
Leishmania major isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.2208 1 1
Mycobacterium ulcerans 3-isopropylmalate dehydrogenase 0.0268 0 0.5
Loa Loa (eye worm) isocitrate dehydrogenase 0.2208 1 1
Echinococcus granulosus mitogen activated protein kinase 11 0.0637 0.1903 0.1903

Activities

Activity type Activity value Assay description Source Reference
RBA (binding) = 32 % Relative binding affinity to Sprague-Dawley rat cerebellum opioid receptor assessed as inhibition of [3H]naloxone by scintillation counting relative to [Met5]enkephalin ChEMBL. 214554

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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