Detailed information for compound 2172970

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 357.051 | Formula: C13H10F3N5O2S
  • H donors: 3 H acceptors: 2 LogP: 2.45 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 0
  • SMILES: Nc1nc2[nH]c(nc2c(=O)[nH]1)SCc1ccc(cc1)OC(F)(F)F
  • InChi: InChI=1S/C13H10F3N5O2S/c14-13(15,16)23-7-3-1-6(2-4-7)5-24-12-18-8-9(20-12)19-11(17)21-10(8)22/h1-4H,5H2,(H4,17,18,19,20,21,22)
  • InChiKey: PWQBPSAQIKSMGR-UHFFFAOYSA-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
Escherichia coli 2-amino-4-hydroxy-6-hydroxymethyldihyropteridine pyrophosphokinase References
Staphylococcus aureus 2-amino-4-hydroxy-6-hydroxymethyldihydropteridin e pyrophosphokinase References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Mycobacterium tuberculosis 2-amino-4-hydroxy-6-hydroxymethyldihydropteridine pyrophosphokinase FolK (7,8-dihydro-6-hydroxymethylpterin-pyrophosphokinase) ( Get druggable targets OG5_133110 All targets in OG5_133110
Mycobacterium ulcerans 2-amino-4-hydroxy-6-hydroxymethyldihydropteridine pyrophosphokinase Get druggable targets OG5_133110 All targets in OG5_133110
Mycobacterium leprae Probable2-amino-4-hydroxy-6-hydroxymethyldihydropterine pyrophosphokinase FolK (7,8-dihydro-6-hydroxymethylpterin-pyrophosphokin Get druggable targets OG5_133110 All targets in OG5_133110
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Candida albicans likely pterin binding enzyme similar to S. cerevisiae FOL1 (YNL256W) involved in folic acid and derivative biosynthesis 2-amino-4-hydroxy-6-hydroxymethyldihydropteridin e pyrophosphokinase   158 aa 128 aa 35.2 %
Candida albicans likely pterin binding enzyme similar to S. cerevisiae FOL1 (YNL256W) involved in folic acid and derivative biosynthesis 2-amino-4-hydroxy-6-hydroxymethyldihydropteridin e pyrophosphokinase   158 aa 128 aa 35.2 %
Chlamydia trachomatis bifunctional 2-amino-4-hydroxy-6-hydroxymethyldihydropteridine pyrophosphokinase/dihydropteroate synthase 2-amino-4-hydroxy-6-hydroxymethyldihydropteridin e pyrophosphokinase   158 aa 127 aa 32.3 %
Toxoplasma gondii dihydropteroate synthase 2-amino-4-hydroxy-6-hydroxymethyldihydropteridin e pyrophosphokinase   158 aa 223 aa 26.0 %
Plasmodium falciparum chaperone protein ClpB1 2-amino-4-hydroxy-6-hydroxymethyldihydropteridin e pyrophosphokinase   158 aa 134 aa 23.9 %
Dictyostelium discoideum dihydro-6-hydroxymethylpterin pyrophosphokinase 2-amino-4-hydroxy-6-hydroxymethyldihydropteridin e pyrophosphokinase   158 aa 134 aa 37.3 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Mycobacterium tuberculosis 2-amino-4-hydroxy-6-hydroxymethyldihydropteridine pyrophosphokinase FolK (7,8-dihydro-6-hydroxymethylpterin-pyrophosphokinase) ( 0.1764 0 0.5
Mycobacterium ulcerans 2-amino-4-hydroxy-6-hydroxymethyldihydropteridine pyrophosphokinase 0.2291 1 0.5

Activities

Activity type Activity value Assay description Source Reference
Kd (binding) = 2.1 uM Binding affinity to biotinylated Staphylococcus aureus HPPK in presence of 1 mM ATP by SPR assay ChEMBL. 27094768
Kd (binding) = 5.2 uM Binding affinity to biotinylated Escherichia coli HPPK expressed in Escherichia coli BL21 (DE3) in presence of 1 mM ATP by SPR assay ChEMBL. 27094768

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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