Detailed information for compound 1538419

Basic information

Technical information
  • TDR Targets ID: 1538419
  • Name: (dithiolan-4-ylideneamino)thiourea
  • MW: 193.313 | Formula: C4H7N3S3
  • H donors: 2 H acceptors: 0 LogP: 0.37 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: NC(=S)NN=C1CSSC1
  • InChi: 1S/C4H7N3S3/c5-4(8)7-6-3-1-9-10-2-3/h1-2H2,(H3,5,7,8)
  • InChiKey: VXRHDGKBDCVXBW-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • (4-dithiolanylideneamino)thiourea
  • (1,2-dithiolan-4-ylideneamino)thiourea
  • 1919-69-3
  • 2-(1,2-Dithiolan-4-ylidene)hydrazinecarbothioamide
  • Hydrazinecarbothioamide, 2-(1,2-dithiolan-4-ylidene)- (9CI)
  • NSC 208746
  • NSC 72269
  • PH 800/18
  • Phenyl 800/18
  • AIDS-013695
  • AIDS013695
  • NSC208746
  • NSC72269
  • 1,2-Dithiolan-4-one thiosemicarbazone
  • 1,2-DITHIOLAN-4-ONE, THIOSEMICARBAZONE
  • 1,2-Dithiolanon-4-thiosemicarbazone

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens TAR DNA binding protein Starlite/ChEMBL No references
Homo sapiens isocitrate dehydrogenase 1 (NADP+), soluble Starlite/ChEMBL No references
Bos taurus Mitochondrial peptide methionine sulfoxide reductase Starlite/ChEMBL No references
Homo sapiens SMAD family member 2 Starlite/ChEMBL No references
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No references
Homo sapiens synuclein, alpha (non A4 component of amyloid precursor) Starlite/ChEMBL No references
Homo sapiens nuclear factor, erythroid 2-like 2 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Trypanosoma congolense peptide methionine sulfoxide reductase, putative Get druggable targets OG5_126847 All targets in OG5_126847
Neospora caninum Isocitrate dehydrogenase-like protein, related Get druggable targets OG5_127057 All targets in OG5_127057
Trypanosoma brucei isocitrate dehydrogenase, putative Get druggable targets OG5_127057 All targets in OG5_127057
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) Get druggable targets OG5_127057 All targets in OG5_127057
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein Get druggable targets OG5_132461 All targets in OG5_132461
Echinococcus granulosus tar DNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Trypanosoma congolense peptide methionine sulfoxide reductase, putative Get druggable targets OG5_126847 All targets in OG5_126847
Leishmania braziliensis isocitrate dehydrogenase [NADP], mitochondrial precursor, putative Get druggable targets OG5_127057 All targets in OG5_127057
Candida albicans cytosolic NADP-specific isocitrate dehydrogenase. Get druggable targets OG5_127057 All targets in OG5_127057
Plasmodium falciparum isocitrate dehydrogenase [NADP], mitochondrial Get druggable targets OG5_127057 All targets in OG5_127057
Echinococcus granulosus peptide methionine sulfoxide reductase Get druggable targets OG5_126847 All targets in OG5_126847
Plasmodium berghei isocitrate dehydrogenase [NADP], mitochondrial, putative Get druggable targets OG5_127057 All targets in OG5_127057
Echinococcus multilocularis tar DNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Brugia malayi isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Plasmodium vivax isocitrate dehydrogenase [NADP], mitochondrial, putative Get druggable targets OG5_127057 All targets in OG5_127057
Trichomonas vaginalis methionine sulfoxide reductase, putative Get druggable targets OG5_126847 All targets in OG5_126847
Neospora caninum YALI0E30151p, related Get druggable targets OG5_126847 All targets in OG5_126847
Leishmania major isocitrate dehydrogenase [NADP], mitochondrial precursor, putative Get druggable targets OG5_127057 All targets in OG5_127057
Trypanosoma congolense isocitrate dehydrogenase, putative Get druggable targets OG5_127057 All targets in OG5_127057
Trichomonas vaginalis methionine sulfoxide reductase, putative Get druggable targets OG5_126847 All targets in OG5_126847
Plasmodium yoelii isocitrate dehydrogenase, NADP-dependent, putative Get druggable targets OG5_127057 All targets in OG5_127057
Brugia malayi Peptide methionine sulfoxide reductase family protein Get druggable targets OG5_126847 All targets in OG5_126847
Brugia malayi TAR-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Brugia malayi RNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Echinococcus granulosus NADP dependent isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Leishmania donovani peptide methionine sulfoxide reductase-like Get druggable targets OG5_126847 All targets in OG5_126847
Neospora caninum hypothetical protein Get druggable targets OG5_127057 All targets in OG5_127057
Candida albicans Mitochondrial NADP-specific isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Candida albicans Mitochondrial NADP-specific isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Loa Loa (eye worm) peptide methionine sulfoxide reductase Get druggable targets OG5_126847 All targets in OG5_126847
Leishmania mexicana isocitrate dehydrogenase [NADP], mitochondrial precursor, putative Get druggable targets OG5_127057 All targets in OG5_127057
Mycobacterium tuberculosis Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP) Get druggable targets OG5_127057 All targets in OG5_127057
Brugia malayi MH2 domain containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Brugia malayi Isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Echinococcus multilocularis isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Leishmania mexicana peptide methionine sulfoxide reductase-like,peptide Met(O) reductase, putative,methionine-S-sulfoxide reductase, putative Get druggable targets OG5_126847 All targets in OG5_126847
Mycobacterium leprae PROBABLE PEPTIDE METHIONINE SULFOXIDE REDUCTASE MSRA (PROTEIN-METHIONINE-S-OXIDE REDUCTASE) (PEPTIDE MET(O) REDUCTASE) Get druggable targets OG5_126847 All targets in OG5_126847
Trypanosoma brucei gambiense isocitrate dehydrogenase, putative Get druggable targets OG5_127057 All targets in OG5_127057
Schistosoma japonicum TAR DNA-binding protein 43, putative Get druggable targets OG5_132461 All targets in OG5_132461
Treponema pallidum bifunctional methionine sulfoxide reductase B/A protein Get druggable targets OG5_126847 All targets in OG5_126847
Leishmania infantum peptide methionine sulfoxide reductase-like,peptide Met(O) reductase, putative,methionine-S-sulfoxide reductase, putative Get druggable targets OG5_126847 All targets in OG5_126847
Trypanosoma cruzi peptide methionine sulfoxide reductase, putative Get druggable targets OG5_126847 All targets in OG5_126847
Leishmania donovani isocitrate dehydrogenase [NADP], mitochondrial precursor, putative Get druggable targets OG5_127057 All targets in OG5_127057
Trypanosoma cruzi isocitrate dehydrogenase, putative Get druggable targets OG5_127057 All targets in OG5_127057
Trypanosoma brucei peptide methionine sulfoxide reductase, putative Get druggable targets OG5_126847 All targets in OG5_126847
Plasmodium yoelii isocitrate dehydrogenase, NADP-dependent Get druggable targets OG5_127057 All targets in OG5_127057
Trypanosoma brucei isocitrate dehydrogenase [NADP], mitochondrial precursor, putative Get druggable targets OG5_127057 All targets in OG5_127057
Loa Loa (eye worm) MH2 domain-containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Candida albicans Peptide Methionine Sulfoxide Reductase 1 Get druggable targets OG5_126847 All targets in OG5_126847
Giardia lamblia Peptide methionine sulfoxide reductase msrA Get druggable targets OG5_126847 All targets in OG5_126847
Leishmania infantum isocitrate dehydrogenase [NADP], mitochondrial precursor, putative Get druggable targets OG5_127057 All targets in OG5_127057
Trypanosoma brucei gambiense isocitrate dehydrogenase [NADP], mitochondrial precursor, putative Get druggable targets OG5_127057 All targets in OG5_127057
Toxoplasma gondii isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Leishmania major peptide methionine sulfoxide reductase-like,peptide Met(O) reductase, putative,methionine-S-sulfoxide reductase, putative Get druggable targets OG5_126847 All targets in OG5_126847
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Trypanosoma congolense isocitrate dehydrogenase, putative Get druggable targets OG5_127057 All targets in OG5_127057
Candida albicans C terminus of cytosolic NADP-specific isocitrate dehydrogenase. Get druggable targets OG5_127057 All targets in OG5_127057
Trypanosoma cruzi peptide methionine sulfoxide reductase, putative Get druggable targets OG5_126847 All targets in OG5_126847
Brugia malayi RNA recognition motif domain containing protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni NADP-specific isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma japonicum TAR DNA-binding protein 43, putative Get druggable targets OG5_132461 All targets in OG5_132461
Loa Loa (eye worm) RNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Candida albicans N terminus of cytosolic NADP-specific isocitrate dehydrogenase. Get druggable targets OG5_127057 All targets in OG5_127057
Theileria parva isocitrate dehydrogenase (NADP+), putative Get druggable targets OG5_127057 All targets in OG5_127057
Toxoplasma gondii peptide methionine sulfoxide reductase Get druggable targets OG5_126847 All targets in OG5_126847
Mycobacterium ulcerans methionine sulfoxide reductase A Get druggable targets OG5_126847 All targets in OG5_126847
Echinococcus multilocularis peptide methionine sulfoxide reductase Get druggable targets OG5_126847 All targets in OG5_126847
Candida albicans Peptide Methionine Sulfoxide Reductase 1 Get druggable targets OG5_126847 All targets in OG5_126847
Mycobacterium tuberculosis Probable peptide methionine sulfoxide reductase MsrA (protein-methionine-S-oxide reductase) (peptide met(O) reductase) Get druggable targets OG5_126847 All targets in OG5_126847
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Loa Loa (eye worm) transcription factor SMAD2 Get druggable targets OG5_131716 All targets in OG5_131716
Trypanosoma cruzi isocitrate dehydrogenase [NADP], mitochondrial precursor, putative Get druggable targets OG5_127057 All targets in OG5_127057
Plasmodium knowlesi isocitrate dehydrogenase [NADP], mitochondrial, putative Get druggable targets OG5_127057 All targets in OG5_127057
Toxoplasma gondii isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Trypanosoma brucei gambiense peptide methionine sulfoxide reductase, putative,peptide Met(O) reductase, putative,methionine-S-sulfoxide reductase, putative Get druggable targets OG5_126847 All targets in OG5_126847
Loa Loa (eye worm) isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Leishmania braziliensis peptide methionine sulfoxide reductase-like,peptide Met(O) reductase, putative,methionine-S-sulfoxide reductase, putative Get druggable targets OG5_126847 All targets in OG5_126847
Schistosoma japonicum ko:K00031 isocitrate dehydrogenase [EC1.1.1.42], putative Get druggable targets OG5_127057 All targets in OG5_127057
Babesia bovis isocitrate dehydrogenase, NADP-dependent family protein Get druggable targets OG5_127057 All targets in OG5_127057
Loa Loa (eye worm) TAR-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Leishmania donovani CDC16, putative Mitochondrial peptide methionine sulfoxide reductase   233 aa 231 aa 20.3 %
Loa Loa (eye worm) pigment dispersing factor receptor c glucagon-like peptide 1 receptor 463 aa 388 aa 25.8 %
Leishmania mexicana CDC16, putative Mitochondrial peptide methionine sulfoxide reductase   233 aa 231 aa 20.3 %
Brugia malayi MH2 domain containing protein SMAD family member 2 467 aa 405 aa 31.6 %
Leishmania infantum CDC16, putative Mitochondrial peptide methionine sulfoxide reductase   233 aa 231 aa 20.3 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Mycobacterium tuberculosis Probable peptide methionine sulfoxide reductase MsrA (protein-methionine-S-oxide reductase) (peptide met(O) reductase) 0.0053 0.2686 1
Plasmodium falciparum isocitrate dehydrogenase [NADP], mitochondrial 0.0019 0.0002 0.5
Giardia lamblia Peptide methionine sulfoxide reductase msrA 0.0053 0.2686 0.5
Schistosoma mansoni tar DNA-binding protein 0.0076 0.4591 1
Entamoeba histolytica hypothetical protein 0.0043 0.195 0.5
Trichomonas vaginalis methionine sulfoxide reductase, putative 0.0053 0.2686 0.5
Schistosoma mansoni hypothetical protein 0.0043 0.195 0.4247
Loa Loa (eye worm) peptide methionine sulfoxide reductase 0.0053 0.2686 0.2686
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0043 0.195 0.4247
Treponema pallidum bifunctional methionine sulfoxide reductase B/A protein 0.0053 0.2686 0.5
Echinococcus granulosus NADP dependent isocitrate dehydrogenase 0.0019 0.0002 0.0005
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0019 0.0002 0.0005
Loa Loa (eye worm) transcription factor SMAD2 0.0144 1 1
Entamoeba histolytica hypothetical protein 0.0043 0.195 0.5
Brugia malayi Peptide methionine sulfoxide reductase family protein 0.0053 0.2686 0.2686
Brugia malayi latrophilin 2 splice variant baaae 0.0041 0.1767 0.1767
Trichomonas vaginalis methionine sulfoxide reductase, putative 0.0053 0.2686 0.5
Brugia malayi TAR-binding protein 0.0076 0.4591 0.4591
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.3289 0.3289
Entamoeba histolytica hypothetical protein 0.0043 0.195 0.5
Schistosoma mansoni hypothetical protein 0.0041 0.1767 0.3848
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0043 0.195 0.4247
Loa Loa (eye worm) RNA binding protein 0.0076 0.4591 0.4591
Loa Loa (eye worm) hypothetical protein 0.0041 0.1767 0.1767
Loa Loa (eye worm) hypothetical protein 0.006 0.3289 0.3289
Brugia malayi hypothetical protein 0.0043 0.195 0.195
Mycobacterium leprae PROBABLE PEPTIDE METHIONINE SULFOXIDE REDUCTASE MSRA (PROTEIN-METHIONINE-S-OXIDE REDUCTASE) (PEPTIDE MET(O) REDUCTASE) 0.0053 0.2686 0.5
Schistosoma mansoni NADP-specific isocitrate dehydrogenase 0.0019 0.0002 0.0005
Schistosoma mansoni tar DNA-binding protein 0.0076 0.4591 1
Brugia malayi RNA binding protein 0.0076 0.4591 0.4591
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0019 0.0002 0.0005
Echinococcus multilocularis tar DNA binding protein 0.0076 0.4591 1
Loa Loa (eye worm) MH2 domain-containing protein 0.0144 1 1
Plasmodium vivax isocitrate dehydrogenase [NADP], mitochondrial, putative 0.0019 0.0002 0.5
Schistosoma mansoni tar DNA-binding protein 0.0076 0.4591 1
Loa Loa (eye worm) TAR-binding protein 0.0076 0.4591 0.4591
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0076 0.4591 0.4591
Trypanosoma cruzi peptide methionine sulfoxide reductase, putative 0.0053 0.2686 1
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) 0.0019 0.0002 0.0005
Brugia malayi Isocitrate dehydrogenase 0.0019 0.0002 0.0002
Trypanosoma cruzi peptide methionine sulfoxide reductase, putative 0.0053 0.2686 1
Brugia malayi RNA recognition motif domain containing protein 0.0076 0.4591 0.4591
Leishmania major peptide methionine sulfoxide reductase-like,peptide Met(O) reductase, putative,methionine-S-sulfoxide reductase, putative 0.0053 0.2686 1
Echinococcus granulosus tar DNA binding protein 0.0076 0.4591 1
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0019 0.0002 0.0005
Brugia malayi isocitrate dehydrogenase 0.0019 0.0002 0.0002
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.3289 0.3289
Echinococcus multilocularis peptide methionine sulfoxide reductase 0.0053 0.2686 0.585
Schistosoma mansoni tar DNA-binding protein 0.0076 0.4591 1
Trypanosoma brucei peptide methionine sulfoxide reductase, putative 0.0053 0.2686 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.3289 0.3289
Loa Loa (eye worm) isocitrate dehydrogenase 0.0019 0.0002 0.0002
Schistosoma mansoni transcription factor LCR-F1 0.0043 0.195 0.4247
Mycobacterium ulcerans methionine sulfoxide reductase A 0.0053 0.2686 0.5
Schistosoma mansoni tar DNA-binding protein 0.0076 0.4591 1
Toxoplasma gondii peptide methionine sulfoxide reductase 0.0053 0.2686 1
Echinococcus multilocularis isocitrate dehydrogenase 0.0019 0.0002 0.0005
Echinococcus granulosus peptide methionine sulfoxide reductase 0.0053 0.2686 0.585
Entamoeba histolytica hypothetical protein 0.0043 0.195 0.5

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) = 12.9 uM PUBCHEM_BIOASSAY: Absorbance-based biochemical high throughput dose response assay for activators of Methionine sulfoxide reductase A (MsrA). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 2.5929 uM PubChem BioAssay. qHTS of Nrf2 Activators: Hit Validation in Primary Assay. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 2.8184 uM PubChem BioAssay. qHTS of alpha-syn Inhibitors. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 7.9433 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 10 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860] ChEMBL. No reference
Potency (functional) 10 uM PubChem BioAssay. qHTS of Nrf2 Activators. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 10.3225 uM PubChem BioAssay. qHTS for induction of synthetic lethality in tumor cells producing 2HG: qHTS for the HT-1080-NT fibrosarcoma cell line. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 10.691 uM PubChem BioAssay. qHTS of Nrf2 Activators: Hit Validation in Secondary FLuc Assay. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 11.2202 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b: Cytotox Counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588855, AID588860] ChEMBL. No reference
Potency (functional) 19.9526 uM PubChem BioAssay. qHTS of TDP-43 Inhibitors. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 28.1838 uM PubChem BioAssay. qHTS for Inhibitors of Vif-A3G Interactions: qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 35.4813 uM PUBCHEM_BIOASSAY: qHTS for Inducers of the Endoplasmic Reticulum Stress Response (ERSR) in Human Glioma: qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 37.6858 uM PubChem BioAssay. qHTS for Inhibitors of PLK1-PDB (polo-like kinase 1 - polo-box domain): Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 39.8107 uM PubChem BioAssay. qHTS Assay for Inhibitors of the HIV-1 protein Vpr. (Class of assay: confirmatory) ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23

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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