Detailed information for compound 417328

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 856.9 | Formula: C44H53N6O10P
  • H donors: 8 H acceptors: 10 LogP: 1.7 Rotable bonds: 25
    Rule of 5 violations (Lipinski): 3
  • SMILES: NC(=O)C[C@@H](C(=O)NCCCc1ccc2c(c1)cccc2)NC(=O)C1(CCN(CC1)C(=O)NCCc1ccccc1)NC(=O)[C@H](Cc1ccc(cc1)CP(=O)(O)O)CC(=O)O
  • InChi: 1S/C44H53N6O10P/c45-38(51)28-37(41(55)46-21-6-9-31-16-17-34-10-4-5-11-35(34)25-31)48-42(56)44(19-23-50(24-20-44)43(57)47-22-18-30-7-2-1-3-8-30)49-40(54)36(27-39(52)53)26-32-12-14-33(15-13-32)29-61(58,59)60/h1-5,7-8,10-17,25,36-37H,6,9,18-24,26-29H2,(H2,45,51)(H,46,55)(H,47,57)(H,48,56)(H,49,54)(H,52,53)(H2,58,59,60)/t36-,37+/m1/s1
  • InChiKey: LJSJAGQZTSOEQD-AARKOHAPSA-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
Schistosoma japonicum Growth factor receptor-bound protein 2, putative 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
Echinococcus granulosus growth factor receptor bound protein 2 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
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
Loa Loa (eye worm) 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
Leishmania major DNA polymerase I alpha catalytic subunit, putative 0.0026 0.0026 0.0026
Toxoplasma gondii hypothetical protein 0.0053 0.0386 1
Trypanosoma cruzi DNA repair and recombination helicase protein PIF7, putative 0.0775 1 1
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0156 0.1752 0.1752
Mycobacterium tuberculosis Conserved hypothetical protein 0.0173 0.1986 0.5
Schistosoma mansoni hypothetical protein 0.009 0.088 0.088
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0056 0.043 0.043
Trypanosoma brucei retrotransposon hot spot protein 4 (RHS4), interrupted 0.0026 0.0027 0.0027
Trypanosoma brucei DNA polymerase beta thumb, putative 0.0046 0.0295 0.0295
Trypanosoma cruzi DNA polymerase beta thumb, putative 0.0046 0.0295 0.0295
Toxoplasma gondii DNA polymerase (pol2) superfamily protein 0.0048 0.0323 0.8359
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0046 0.0295 0.0295
Entamoeba histolytica hypothetical protein, conserved 0.0775 1 0.5
Giardia lamblia DNA polymerase alpha subunit A 0.005 0.0351 0.0351
Echinococcus granulosus DNA polymerase alpha catalytic subunit 0.0059 0.0472 0.0472
Leishmania major mitochondrial DNA polymerase beta 0.0329 0.4058 0.4058
Trypanosoma brucei RNA helicase, putative 0.009 0.088 0.088
Onchocerca volvulus DNA polymerase alpha catalytic subunit homolog 0.0082 0.0769 1
Trypanosoma cruzi DNA polymerase beta thumb, putative 0.0046 0.0295 0.0295
Echinococcus multilocularis hypothetical protein 0.0107 0.111 0.111
Leishmania major PIF1 helicase-like protein, putative,DNA repair and recombination protein, mitochondrial precursor, putative 0.0775 1 1
Leishmania major PIF1 helicase-like protein, putative,DNA repair and recombination protein, mitochondrial precursor, putative 0.0775 1 1
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0329 0.4058 0.4058
Trypanosoma brucei ingi protein (ORF1) 0.0026 0.0027 0.0027
Schistosoma mansoni DNA polymerase gamma 0.0107 0.111 0.111
Trypanosoma brucei mitochondrial DNA polymerase beta 0.0329 0.4058 0.4058
Trypanosoma brucei DNA repair and recombination helicase protein PIF7 0.0775 1 1
Echinococcus granulosus DNA polymerase subunit gamma 0.0107 0.111 0.111
Schistosoma mansoni growth factor receptor-bound protein 0.0152 0.1704 0.1704
Loa Loa (eye worm) hypothetical protein 0.0107 0.111 0.3643
Giardia lamblia Rrm3p helicase 0.0775 1 1
Trypanosoma brucei ingi protein (ORF1) 0.0026 0.0027 0.0027
Schistosoma mansoni growth factor receptor-bound protein 0.0152 0.1704 0.1704
Trypanosoma brucei mitochondrial DNA polymerase beta-PAK 0.0156 0.1752 0.1752
Trypanosoma cruzi DNA repair and recombination helicase protein PIF7, putative 0.0775 1 1
Treponema pallidum ribonuclease H (rnhA) 0.0024 0 0.5
Trypanosoma brucei hypothetical protein, conserved 0.0026 0.0027 0.0027
Schistosoma mansoni hypothetical protein 0.0775 1 1
Trichomonas vaginalis DNA polymerase alpha catalytic subunit, putative 0.0026 0.0026 0.0026
Trichomonas vaginalis conserved hypothetical protein 0.0775 1 1
Brugia malayi DNA polymerase alpha catalytic subunit 0.0048 0.0323 0.1893
Schistosoma mansoni DNA polymerase alpha catalytic subunit 0.0059 0.0472 0.0472
Wolbachia endosymbiont of Brugia malayi ribonuclease HI 0.0024 0 0.5
Loa Loa (eye worm) sex muscle abnormal protein 5 0.0152 0.1704 1
Trichomonas vaginalis DNA polymerase II, putative 0.0026 0.0026 0.0026
Echinococcus granulosus growth factor receptor bound protein 2 0.0152 0.1704 0.1704
Echinococcus multilocularis DNA polymerase alpha catalytic subunit 0.0059 0.0472 0.0472
Mycobacterium ulcerans hypothetical protein 0.0173 0.1986 0.5
Plasmodium vivax DNA polymerase alpha, putative 0.0048 0.0323 0.5
Echinococcus multilocularis growth factor receptor bound protein 2 0.0152 0.1704 0.1704
Trypanosoma brucei DNA repair and recombination helicase protein PIF6 0.0775 1 1
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0329 0.4058 0.4058
Trypanosoma brucei DNA polymerase alpha catalytic subunit 0.0026 0.0026 0.0026
Brugia malayi DNA polymerase I family protein 0.0107 0.111 0.6512
Trypanosoma cruzi DNA repair and recombination helicase protein PIF6, putative 0.0775 1 1
Leishmania major mitochondrial DNA polymerase beta-PAK, putative 0.0156 0.1752 0.1752
Entamoeba histolytica DNA repair and recombination protein, putative 0.0775 1 0.5
Echinococcus multilocularis ATP dependent DNA helicase PIF1 0.0775 1 1
Brugia malayi Sex muscle abnormal protein 5 0.0152 0.1704 1
Trypanosoma brucei unspecified product 0.0026 0.0027 0.0027
Trypanosoma cruzi DNA polymerase I alpha catalytic subunit, putative 0.0026 0.0026 0.0026

Activities

Activity type Activity value Assay description Source Reference
Kd (binding) = 272 nM Binding affinity to Grb2-SH2 domain by surface plasmon resonance ChEMBL. 17371004
Kd (binding) = 272 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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