Detailed information for compound 405503

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 1277.41 | Formula: C55H81N12O17PS2
  • H donors: 15 H acceptors: 16 LogP: -0.44 Rotable bonds: 15
    Rule of 5 violations (Lipinski): 4
  • SMILES: CSCC[C@@H]1NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CC(=O)N)NC(=O)C2(CCCCC2)NC(=O)[C@H](Cc2ccc(cc2)OP(=O)(O)O)NC(=O)[C@@H](NC(=O)CCNC(=O)CSC[C@H](NC(=O)[C@@H](NC1=O)Cc1ccc(cc1)O)C(=O)N)CC(C)C)C(C)C
  • InChi: 1S/C55H81N12O17PS2/c1-30(2)23-37-49(75)63-39(25-33-11-15-35(16-12-33)84-85(81,82)83)52(78)67-55(19-7-6-8-20-55)54(80)65-40(26-42(56)69)51(77)66-46(31(3)4)53(79)59-27-44(71)60-36(18-22-86-5)48(74)62-38(24-32-9-13-34(68)14-10-32)50(76)64-41(47(57)73)28-87-29-45(72)58-21-17-43(70)61-37/h9-16,30-31,36-41,46,68H,6-8,17-29H2,1-5H3,(H2,56,69)(H2,57,73)(H,58,72)(H,59,79)(H,60,71)(H,61,70)(H,62,74)(H,63,75)(H,64,76)(H,65,80)(H,66,77)(H,67,78)(H2,81,82,83)/t36-,37-,38-,39-,40-,41-,46-/m0/s1
  • InChiKey: IIJUTELNUBJEAD-VPEJRRDMSA-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 ko:K04364 growth factor receptor-binding protein 2, putative 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
Brugia malayi Sex muscle abnormal protein 5 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 mansoni growth factor receptor-bound protein 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
Echinococcus multilocularis growth factor receptor bound protein 2 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
Echinococcus multilocularis growth factor receptor bound protein 2 0.0152 0.0269 0.0269
Leishmania major PIF1 helicase-like protein, putative,DNA repair and recombination protein, mitochondrial precursor, putative 0.353 1 1
Trypanosoma brucei DNA repair and recombination helicase protein PIF7 0.353 1 1
Leishmania major PIF1 helicase-like protein, putative,DNA repair and recombination protein, mitochondrial precursor, putative 0.353 1 1
Echinococcus multilocularis ATP dependent DNA helicase PIF1 0.353 1 1
Schistosoma mansoni growth factor receptor-bound protein 0.0152 0.0269 0.0269
Echinococcus granulosus growth factor receptor bound protein 2 0.0152 0.0269 0.0269
Schistosoma mansoni hypothetical protein 0.353 1 1
Schistosoma mansoni growth factor receptor-bound protein 0.0152 0.0269 0.0269
Entamoeba histolytica DNA repair and recombination protein, putative 0.353 1 0.5
Brugia malayi Sex muscle abnormal protein 5 0.0152 0.0269 1
Trypanosoma brucei DNA repair and recombination helicase protein PIF6 0.353 1 1
Loa Loa (eye worm) sex muscle abnormal protein 5 0.0152 0.0269 1
Entamoeba histolytica hypothetical protein, conserved 0.353 1 0.5
Trichomonas vaginalis conserved hypothetical protein 0.353 1 1
Trypanosoma cruzi DNA repair and recombination helicase protein PIF7, putative 0.353 1 1
Giardia lamblia Rrm3p helicase 0.353 1 1
Trypanosoma cruzi DNA repair and recombination helicase protein PIF6, putative 0.353 1 1
Trypanosoma cruzi DNA repair and recombination helicase protein PIF7, putative 0.353 1 1
Toxoplasma gondii CMGC kinase, MAPK family (ERK) MAPK-1 0.0058 0 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 21 nM Inhibition of Growth factor receptor-bound protein 2 (Grb2) SH2 domain binding by ELISA ChEMBL. 12617916
IC50 (binding) = 21 nM Inhibition of Growth factor receptor-bound protein 2 (Grb2) SH2 domain binding by ELISA ChEMBL. 12617916

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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