Detailed information for compound 1952767

Basic information

Technical information
  • TDR Targets ID: 1952767
  • Name: 1,3-benzothiazol-2-yl-methylphosphinic acid
  • MW: 213.193 | Formula: C8H8NO2PS
  • H donors: 1 H acceptors: 3 LogP: 1.24 Rotable bonds: 1
    Rule of 5 violations (Lipinski): 1
  • SMILES: CP(=O)(c1nc2c(s1)cccc2)O
  • InChi: 1S/C8H8NO2PS/c1-12(10,11)8-9-6-4-2-3-5-7(6)13-8/h2-5H,1H3,(H,10,11)
  • InChiKey: IMNBCOMVWKPFFK-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 1,3-benzothiazol-2-yl-methyl-phosphinic acid
  • Oprea1_512273

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens dimethylarginine dimethylaminohydrolase 1 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus granulosus ng dimethylarginine dimethylaminohydrolase Get druggable targets OG5_132130 All targets in OG5_132130
Echinococcus multilocularis ng dimethylarginine dimethylaminohydrolase Get druggable targets OG5_132130 All targets in OG5_132130
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132130 All targets in OG5_132130
Leishmania major hypothetical protein, unknown function Get druggable targets OG5_132130 All targets in OG5_132130
Onchocerca volvulus Get druggable targets OG5_132130 All targets in OG5_132130
Leishmania mexicana hypothetical protein, unknown function Get druggable targets OG5_132130 All targets in OG5_132130
Brugia malayi NG,NG-dimethylarginine dimethylaminohydrolase 1, putative Get druggable targets OG5_132130 All targets in OG5_132130
Schistosoma mansoni ngng-dimethylarginine dimethylaminohydrolase Get druggable targets OG5_132130 All targets in OG5_132130
Schistosoma mansoni ngng-dimethylarginine dimethylaminohydrolase Get druggable targets OG5_132130 All targets in OG5_132130
Leishmania donovani amidinotransferase, putative Get druggable targets OG5_132130 All targets in OG5_132130
Leishmania infantum hypothetical protein, unknown function Get druggable targets OG5_132130 All targets in OG5_132130
Leishmania major hypothetical protein, unknown function Get druggable targets OG5_132130 All targets in OG5_132130
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
Schistosoma mansoni ngng-dimethylarginine dimethylaminohydrolase 0.0198 0.5 0.5
Echinococcus granulosus ng dimethylarginine dimethylaminohydrolase 0.0198 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.0198 0.5 0.5
Echinococcus multilocularis ng dimethylarginine dimethylaminohydrolase 0.0198 0.5 0.5
Onchocerca volvulus 0.0198 0.5 0.5
Leishmania major hypothetical protein, unknown function 0.0198 0.5 0.5
Leishmania major hypothetical protein, unknown function 0.0198 0.5 0.5
Schistosoma mansoni ngng-dimethylarginine dimethylaminohydrolase 0.0198 0.5 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 9900 nM BindingDB_Patents: Inhibition Assay. The L-citrulline assay was based upon an original test-tube method developed by Prescott and Jones in 1969 (Prescott, L. M. & Jones, M. E. Modified methods for the determination of carbamyl aspartate. Anal Biochem 32, 408-419 (1969)), which was adapted and optimized for a microplate format. Subsequently, the activity of DDAH was quantified by detecting its conversion of ADMA to citrulline using the optimized protocol. The assay was scaled up to a 384-well format for high throughput chemical screening.High Throughput Screening of Small Molecules:Over 130,000 small molecules deposited in the Stanford High-throughput Bioscience Center (HTBC) were screened using the enzymatic assay to identify chemicals that regulate DDAH activity. In brief, recombinant human DDAH1 (rhDDAH1) was mixed with ADMA in the presence of screening buffer in 384-well plates using a Staccato multidrop. Small molecules (100 nL each) were then added to the wells using a robotic arrayer to yield a final compound screening. ChEMBL. No reference
IC50 (binding) = 9900 nM BindingDB_Patents: Inhibition Assay. The L-citrulline assay was based upon an original test-tube method developed by Prescott and Jones in 1969 (Prescott, L. M. & Jones, M. E. Modified methods for the determination of carbamyl aspartate. Anal Biochem 32, 408-419 (1969)), which was adapted and optimized for a microplate format. Subsequently, the activity of DDAH was quantified by detecting its conversion of ADMA to citrulline using the optimized protocol. The assay was scaled up to a 384-well format for high throughput chemical screening.High Throughput Screening of Small Molecules:Over 130,000 small molecules deposited in the Stanford High-throughput Bioscience Center (HTBC) were screened using the enzymatic assay to identify chemicals that regulate DDAH activity. In brief, recombinant human DDAH1 (rhDDAH1) was mixed with ADMA in the presence of screening buffer in 384-well plates using a Staccato multidrop. Small molecules (100 nL each) were then added to the wells using a robotic arrayer to yield a final compound screening. ChEMBL. No reference
IC50 (binding) = 9.9 uM Inhibition of recombinant human DDAH1 expressed in Escherichia coli BL21 Star (DE3) using ADMA as substrate assessed as decrease in citrulline production after 4 hrs by colorimetric method PATENT. No reference

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

No literature references available for this target.

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