Detailed information for compound 417226

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 894.948 | Formula: C47H55N6O10P
  • H donors: 7 H acceptors: 10 LogP: 1.92 Rotable bonds: 24
    Rule of 5 violations (Lipinski): 3
  • SMILES: NC(=O)C[C@@H](C(=O)NCCCc1ccc2c(c1)cccc2)NC(=O)C1(CCN(CC1)C(=O)CCn1ccc2c1ccc(c2)C)NC(=O)[C@H](Cc1ccc(cc1)CP(=O)(O)O)CC(=O)O
  • InChi: 1S/C47H55N6O10P/c1-31-8-15-40-37(25-31)16-21-52(40)22-17-42(55)53-23-18-47(19-24-53,51-44(58)38(28-43(56)57)27-33-9-11-34(12-10-33)30-64(61,62)63)46(60)50-39(29-41(48)54)45(59)49-20-4-5-32-13-14-35-6-2-3-7-36(35)26-32/h2-3,6-16,21,25-26,38-39H,4-5,17-20,22-24,27-30H2,1H3,(H2,48,54)(H,49,59)(H,50,60)(H,51,58)(H,56,57)(H2,61,62,63)/t38-,39+/m1/s1
  • InChiKey: RQRRMQVQIOYEMU-RGULYWFUSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens growth factor receptor-bound protein 2 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus granulosus growth factor receptor bound protein 2 Get druggable targets OG5_131257 All targets in OG5_131257
Schistosoma japonicum Growth factor receptor-bound protein 2, putative Get druggable targets OG5_131257 All targets in OG5_131257
Schistosoma japonicum ko:K04364 growth factor receptor-binding protein 2, putative Get druggable targets OG5_131257 All targets in OG5_131257
Loa Loa (eye worm) sex muscle abnormal protein 5 Get druggable targets OG5_131257 All targets in OG5_131257
Echinococcus multilocularis growth factor receptor bound protein 2 Get druggable targets OG5_131257 All targets in OG5_131257
Schistosoma mansoni growth factor receptor-bound protein Get druggable targets OG5_131257 All targets in OG5_131257
Brugia malayi Sex muscle abnormal protein 5 Get druggable targets OG5_131257 All targets in OG5_131257
Schistosoma mansoni growth factor receptor-bound protein Get druggable targets OG5_131257 All targets in OG5_131257
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Leishmania major hypothetical protein, conserved growth factor receptor-bound protein 2 217 aa 200 aa 23.5 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Plasmodium falciparum eukaryotic initiation factor 4A 0.0449 1 0.5
Trypanosoma cruzi Eukaryotic initiation factor 4A-1 0.0449 1 0.5
Echinococcus multilocularis eukaryotic initiation factor 4A 0.0449 1 1
Echinococcus granulosus eukaryotic initiation factor 4A 0.0449 1 1
Leishmania major eukaryotic initiation factor 4a, putative 0.0449 1 0.5
Echinococcus multilocularis eukaryotic initiation factor 4A III 0.0449 1 1
Trypanosoma cruzi Eukaryotic initiation factor 4A-1 0.0449 1 0.5
Echinococcus granulosus eukaryotic initiation factor 4A III 0.0449 1 1
Trichomonas vaginalis DEAD box ATP-dependent RNA helicase, putative 0.0449 1 0.5
Schistosoma mansoni DEAD box ATP-dependent RNA helicase 0.0449 1 1
Treponema pallidum ATP-dependent RNA helicase 0.0449 1 0.5
Onchocerca volvulus Eukaryotic initiation factor 4A homolog 0.0449 1 0.5
Trypanosoma brucei Eukaryotic initiation factor 4A-1 0.0449 1 0.5
Giardia lamblia Translation initiation factor eIF-4A, putative 0.0449 1 0.5
Trichomonas vaginalis DEAD box ATP-dependent RNA helicase, putative 0.0449 1 0.5
Leishmania major eukaryotic initiation factor 4a, putative 0.0449 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0449 1 1
Trichomonas vaginalis DEAD box ATP-dependent RNA helicase, putative 0.0449 1 0.5
Toxoplasma gondii eukaryotic initiation factor-4A, putative 0.0449 1 0.5
Mycobacterium tuberculosis Probable cold-shock DeaD-box protein A homolog DeaD (ATP-dependent RNA helicase dead homolog) 0.0449 1 0.5
Schistosoma mansoni DEAD box ATP-dependent RNA helicase 0.0449 1 1
Plasmodium vivax RNA helicase-1, putative 0.0449 1 0.5
Entamoeba histolytica DEAD/DEAH box helicase, putative 0.0449 1 0.5

Activities

Activity type Activity value Assay description Source Reference
Kd (binding) = 458 nM Binding affinity to Grb2-SH2 domain by surface plasmon resonance ChEMBL. 17371004
Kd (binding) = 458 nM Binding affinity to Grb2-SH2 domain by surface plasmon resonance ChEMBL. 17371004

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

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

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