Detailed information for compound 71987

Basic information

Technical information
  • TDR Targets ID: 71987
  • Name: (4S)-4-[[(2S)-2-acetamido-3-[4-(2-carboxyethy l)phenyl]propanoyl]amino]-5-[(4-methoxyphenyl )methylamino]-5-oxopentanoic acid
  • MW: 527.566 | Formula: C27H33N3O8
  • H donors: 5 H acceptors: 7 LogP: 1.33 Rotable bonds: 18
    Rule of 5 violations (Lipinski): 2
  • SMILES: COc1ccc(cc1)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(cc1)CCC(=O)O)NC(=O)C)CCC(=O)O
  • InChi: 1S/C27H33N3O8/c1-17(31)29-23(15-19-5-3-18(4-6-19)9-13-24(32)33)27(37)30-22(12-14-25(34)35)26(36)28-16-20-7-10-21(38-2)11-8-20/h3-8,10-11,22-23H,9,12-16H2,1-2H3,(H,28,36)(H,29,31)(H,30,37)(H,32,33)(H,34,35)/t22-,23-/m0/s1
  • InChiKey: HBNDMMKXDWLUGP-GOTSBHOMSA-N  


Substructure search Similarity search

Network

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Synonyms

  • (4S)-4-[[(2S)-2-acetamido-3-[4-(2-carboxyethyl)phenyl]propanoyl]amino]-5-[(4-methoxyphenyl)methylamino]-5-oxo-pentanoic acid
  • (4S)-4-[[(2S)-2-acetamido-3-[4-(2-carboxyethyl)phenyl]-1-oxopropyl]amino]-5-[(4-methoxyphenyl)methylamino]-5-oxopentanoic acid
  • (4S)-4-[[(2S)-2-acetamido-3-[4-(2-carboxyethyl)phenyl]propanoyl]amino]-5-keto-5-(p-anisylamino)valeric acid
  • (4S)-4-[[(2S)-2-acetamido-3-[4-(2-carboxyethyl)phenyl]propanoyl]amino]-5-keto-5-[(4-methoxybenzyl)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
Echinococcus granulosus basic fibroblast growth factor receptor 1 A 0.2152 0.9638 1
Schistosoma mansoni tyrosine kinase 0.2152 0.9638 1
Trypanosoma cruzi Vps23 core domain containing protein, putative 0.0342 0.051 0.5
Echinococcus multilocularis basic fibroblast growth factor receptor 1 A 0.2152 0.9638 1
Loa Loa (eye worm) hypothetical protein 0.107 0.418 0.418
Schistosoma mansoni tsg101-related 0.0728 0.2455 0.2547
Brugia malayi hypothetical protein 0.107 0.418 0.2218
Echinococcus granulosus tumor susceptibility gene 101 protein 0.107 0.418 0.4337
Loa Loa (eye worm) TK/KIN16 protein kinase 0.0741 0.2522 0.2522
Onchocerca volvulus Tyrosine kinase homolog 0.0572 0.1669 1
Leishmania major hypothetical protein, conserved 0.0342 0.051 0.5
Echinococcus multilocularis tumor susceptibility gene 101 protein 0.107 0.418 0.4225
Schistosoma mansoni nephrin 0.0278 0.0187 0.0194
Echinococcus multilocularis fibroblast growth factor receptor 4 0.2152 0.9638 1
Trichomonas vaginalis hypothetical protein 0.0521 0.1413 0.5
Trypanosoma brucei Vps23 core domain containing protein, putative 0.0342 0.051 0.5
Echinococcus granulosus neuroglian 0.0278 0.0187 0.0194
Entamoeba histolytica tumor susceptibility gene 101 protein, putative 0.0728 0.2455 0.5
Schistosoma mansoni tsg101-related 0.0891 0.3278 0.3401
Echinococcus granulosus roundabout 2 0.0313 0.0362 0.0376
Schistosoma mansoni tsg101-related 0.0891 0.3278 0.3401
Loa Loa (eye worm) TK protein kinase 0.2224 1 1
Echinococcus multilocularis roundabout 2 0.0313 0.0362 0.0185
Loa Loa (eye worm) hypothetical protein 0.0313 0.0362 0.0362
Echinococcus granulosus twitchin 0.0278 0.0187 0.0194
Loa Loa (eye worm) hypothetical protein 0.0313 0.0362 0.0362
Echinococcus granulosus fibroblast growth factor receptor 4 0.2152 0.9638 1

Activities

Activity type Activity value Assay description Source Reference
Kd (binding) = 184 uM Binding affinity of the compound towards p56 Lck tyrosine kinase SH2 domain was determined by biological assay ChEMBL. 10346928
Kd (binding) = 184 uM Binding affinity of the compound towards p56 Lck tyrosine kinase SH2 domain was determined by biological assay ChEMBL. 10346928

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.

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