Detailed information for compound 378810

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 968.242 | Formula: C53H77NO13S
  • H donors: 3 H acceptors: 7 LogP: 6.9 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 2
  • SMILES: CO[C@@H]1CC(CC[C@H]1OC[C@H](c1cc2c(s1)cccc2)O)/C=C(/[C@H]1OC(=O)[C@@H]2CCCCN2C(=O)C(=O)[C@]2(O)O[C@H]([C@H](C[C@H](C/C(=C/[C@H](C(=O)C[C@H]([C@H]1C)O)CC)/C)C)OC)[C@H](C[C@H]2C)OC)\C
  • InChi: 1S/C53H77NO13S/c1-10-36-22-30(2)21-31(3)23-44(63-8)49-45(64-9)25-33(5)53(61,67-49)50(58)51(59)54-20-14-13-16-38(54)52(60)66-48(34(6)39(55)28-40(36)56)32(4)24-35-18-19-42(43(26-35)62-7)65-29-41(57)47-27-37-15-11-12-17-46(37)68-47/h11-12,15,17,22,24,27,31,33-36,38-39,41-45,48-49,55,57,61H,10,13-14,16,18-21,23,25-26,28-29H2,1-9H3/b30-22+,32-24+/t31-,33+,34+,35?,36+,38-,39+,41+,42+,43+,44-,45-,48+,49+,53+/m0/s1
  • InChiKey: FFIBCBPBSHITJV-WMCLVEDYSA-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 FK506 binding protein 1A, 12kDa Starlite/ChEMBL References
Homo sapiens protein phosphatase 3, catalytic subunit, alpha isozyme Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Leishmania major fk506-binding protein 1-like protein Get druggable targets OG5_126727 All targets in OG5_126727
Entamoeba histolytica Ser/Thr protein phosphatase, putative Get druggable targets OG5_127131 All targets in OG5_127131
Trypanosoma cruzi FK506-binding protein (FKBP)-type peptidyl-prolyl isomerase, putative Get druggable targets OG5_126727 All targets in OG5_126727
Schistosoma mansoni protein phosphatase-2b Get druggable targets OG5_127131 All targets in OG5_127131
Schistosoma japonicum ko:K09568 FK506-binding protein 1, putative Get druggable targets OG5_126727 All targets in OG5_126727
Theileria parva peptidyl-prolyl cis-trans isomerase, putative Get druggable targets OG5_126727 All targets in OG5_126727
Echinococcus granulosus peptidyl prolyl cis trans isomerase FKBP4 Get druggable targets OG5_126727 All targets in OG5_126727
Entamoeba histolytica calcineurin catalytic subunit A, putative Get druggable targets OG5_127131 All targets in OG5_127131
Trypanosoma brucei gambiense serine/threonine protein phosphatase 2B catalytic subunit A2, putative Get druggable targets OG5_127131 All targets in OG5_127131
Entamoeba histolytica calcineurin catalytic subunit A, putative Get druggable targets OG5_127131 All targets in OG5_127131
Trichomonas vaginalis peptidylprolyl isomerase, putative Get druggable targets OG5_126727 All targets in OG5_126727
Entamoeba histolytica calcineurin catalytic subunit A, putative Get druggable targets OG5_127131 All targets in OG5_127131
Schistosoma japonicum Serine/threonine-protein phosphatase 2B catalytic subunit 3, putative Get druggable targets OG5_127131 All targets in OG5_127131
Trypanosoma brucei FK506-binding protein (FKBP)-type peptidyl-prolyl isomerase, putative Get druggable targets OG5_126727 All targets in OG5_126727
Trichomonas vaginalis immunophilin, putative Get druggable targets OG5_126727 All targets in OG5_126727
Schistosoma mansoni protein phosphatase-2b Get druggable targets OG5_127131 All targets in OG5_127131
Leishmania mexicana serine/threonine protein phosphatase, putative Get druggable targets OG5_127131 All targets in OG5_127131
Plasmodium yoelii protein phosphatase 2B-related Get druggable targets OG5_127131 All targets in OG5_127131
Schistosoma japonicum FK506-binding protein 1A, putative Get druggable targets OG5_126727 All targets in OG5_126727
Brugia malayi FKBP-type peptidyl-prolyl cis-trans isomerase-12, BmFKBP-12 Get druggable targets OG5_126727 All targets in OG5_126727
Leishmania braziliensis serine/threonine protein phosphatase, putative Get druggable targets OG5_127131 All targets in OG5_127131
Echinococcus multilocularis serine:threonine protein phosphatase 2B Get druggable targets OG5_127131 All targets in OG5_127131
Leishmania mexicana peptidylprolyl isomerase-like protein Get druggable targets OG5_126727 All targets in OG5_126727
Leishmania major peptidylprolyl isomerase-like protein Get druggable targets OG5_126727 All targets in OG5_126727
Loa Loa (eye worm) FKBP-type peptidyl-prolyl cis-trans isomerase-12 Get druggable targets OG5_126727 All targets in OG5_126727
Plasmodium berghei peptidyl-prolyl cis-trans isomerase FKBP35, putative Get druggable targets OG5_126727 All targets in OG5_126727
Leishmania infantum peptidylprolyl isomerase-like protein Get druggable targets OG5_126727 All targets in OG5_126727
Schistosoma japonicum Serine/threonine-protein phosphatase 2B catalytic subunit alpha isoform, putative Get druggable targets OG5_127131 All targets in OG5_127131
Candida albicans one of two identical potential FKBP-type peptidyl-prolyl cis-trans isomerase genes Get druggable targets OG5_126727 All targets in OG5_126727
Leishmania major serine/threonine protein phosphatase 2B catalytic subunit A2, putative Get druggable targets OG5_127131 All targets in OG5_127131
Leishmania braziliensis peptidylprolyl isomerase-like protein Get druggable targets OG5_126727 All targets in OG5_126727
Echinococcus granulosus serine:threonine protein phosphatase 2B Get druggable targets OG5_127131 All targets in OG5_127131
Plasmodium falciparum serine/threonine protein phosphatase 2B catalytic subunit A Get druggable targets OG5_127131 All targets in OG5_127131
Trypanosoma congolense peptidyl-prolyl cis-trans isomerase, putative Get druggable targets OG5_126727 All targets in OG5_126727
Trypanosoma congolense protein phosphatase 2B, putative Get druggable targets OG5_127131 All targets in OG5_127131
Leishmania mexicana fk506-binding protein 1-like protein Get druggable targets OG5_126727 All targets in OG5_126727
Entamoeba histolytica Ser/Thr protein phosphatase, putative Get druggable targets OG5_127131 All targets in OG5_127131
Candida albicans one of two identical potential FKBP-type peptidyl-prolyl cis-trans isomerase genes Get druggable targets OG5_126727 All targets in OG5_126727
Leishmania braziliensis fk506-binding protein 1-like protein Get druggable targets OG5_126727 All targets in OG5_126727
Echinococcus multilocularis peptidyl prolyl cis trans isomerase FKBP4 Get druggable targets OG5_126727 All targets in OG5_126727
Schistosoma mansoni immunophilin FK506 binding protein FKBP12 Get druggable targets OG5_126727 All targets in OG5_126727
Trypanosoma cruzi peptidyl-prolyl cis-trans isomerase, putative Get druggable targets OG5_126727 All targets in OG5_126727
Mycobacterium ulcerans FK-506 binding protein, peptidyl-prolyl cis-trans isomerase Get druggable targets OG5_126727 All targets in OG5_126727
Trypanosoma brucei protein phosphatase 2B, putative Get druggable targets OG5_127131 All targets in OG5_127131
Neospora caninum Peptidylprolyl isomerase D (Cyclophilin D), related Get druggable targets OG5_126727 All targets in OG5_126727
Cryptosporidium parvum protein phosphatase 2B catalytic subunit, calcineurin like phosphatse superfamily Get druggable targets OG5_127131 All targets in OG5_127131
Leishmania mexicana serine/threonine protein phosphatase 2B catalytic subunit A2, putative Get druggable targets OG5_127131 All targets in OG5_127131
Trypanosoma brucei gambiense peptidyl-prolyl cis-trans isomerase, putative Get druggable targets OG5_126727 All targets in OG5_126727
Cryptosporidium hominis protein phosphatase 2b Get druggable targets OG5_127131 All targets in OG5_127131
Trypanosoma cruzi serine/threonine protein phosphatase 2B catalytic subunit A2, putative Get druggable targets OG5_127131 All targets in OG5_127131
Schistosoma mansoni immunophilin Get druggable targets OG5_126727 All targets in OG5_126727
Entamoeba histolytica calcineurin catalytic subunit A, putative Get druggable targets OG5_127131 All targets in OG5_127131
Trypanosoma brucei gambiense peptidylprolyl isomerase-like protein, putative Get druggable targets OG5_126727 All targets in OG5_126727
Trypanosoma brucei peptidyl-prolyl cis-trans isomerase, putative Get druggable targets OG5_126727 All targets in OG5_126727
Candida albicans one of two identical potential FKBP-type peptidyl-prolyl cis-trans isomerase genes Get druggable targets OG5_126727 All targets in OG5_126727
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127131 All targets in OG5_127131
Echinococcus granulosus peptidyl prolyl cis trans isomerase FKBP1A Get druggable targets OG5_126727 All targets in OG5_126727
Candida albicans similar to calcineurin-like protein serine/threonine protein phosphatase Get druggable targets OG5_127131 All targets in OG5_127131
Giardia lamblia 70 kDa peptidylprolyl isomerase, putative Get druggable targets OG5_126727 All targets in OG5_126727
Candida albicans potential calcineurin-like protein serine/threonine protein phosphatase Get druggable targets OG5_127131 All targets in OG5_127131
Treponema pallidum peptidyl-prolyl cis-trans isomerase, FKBP-type, 22 kDa (fklB) Get druggable targets OG5_126727 All targets in OG5_126727
Schistosoma mansoni immunophilin Get druggable targets OG5_126727 All targets in OG5_126727
Schistosoma japonicum Serine/threonine-protein phosphatase 2B catalytic subunit beta isoform, putative Get druggable targets OG5_127131 All targets in OG5_127131
Trypanosoma cruzi FK506-binding protein (FKBP)-type peptidyl-prolyl isomerase, putative Get druggable targets OG5_126727 All targets in OG5_126727
Echinococcus multilocularis peptidyl prolyl cis trans isomerase FKBP4 Get druggable targets OG5_126727 All targets in OG5_126727
Schistosoma japonicum expressed protein Get druggable targets OG5_127131 All targets in OG5_127131
Echinococcus granulosus peptidyl prolyl cis trans isomerase FKBP4 Get druggable targets OG5_126727 All targets in OG5_126727
Giardia lamblia FKBP-type peptidyl-prolyl cis-trans isomerase Get druggable targets OG5_126727 All targets in OG5_126727
Loa Loa (eye worm) FKBP5 protein Get druggable targets OG5_126727 All targets in OG5_126727
Leishmania infantum serine/threonine protein phosphatase 2B catalytic subunit A2, putative Get druggable targets OG5_127131 All targets in OG5_127131
Echinococcus multilocularis serine:threonine protein phosphatase 2B Get druggable targets OG5_127131 All targets in OG5_127131
Plasmodium knowlesi peptidyl-prolyl cis-trans isomerase FKBP35, putative Get druggable targets OG5_126727 All targets in OG5_126727
Leishmania donovani peptidylprolyl isomerase-like protein Get druggable targets OG5_126727 All targets in OG5_126727
Schistosoma japonicum ko:K09571 FK506-binding protein 4/5, putative Get druggable targets OG5_126727 All targets in OG5_126727
Leishmania infantum serine/threonine protein phosphatase, putative Get druggable targets OG5_127131 All targets in OG5_127131
Trypanosoma congolense FK506-binding protein (FKBP)-type peptidyl-prolyl isomerase, putative Get druggable targets OG5_126727 All targets in OG5_126727
Leishmania donovani serine/threonine protein phosphatase 2B catalytic subunit A2, putative Get druggable targets OG5_127131 All targets in OG5_127131
Leishmania braziliensis serine/threonine protein phosphatase 2B catalytic subunit A2, putative Get druggable targets OG5_127131 All targets in OG5_127131
Trichomonas vaginalis fk506-binding protein, putative Get druggable targets OG5_126727 All targets in OG5_126727
Leishmania major serine/threonine protein phosphatase, putative Get druggable targets OG5_127131 All targets in OG5_127131
Plasmodium vivax serine/threonine protein phosphatase 2B catalytic subunit A, putative Get druggable targets OG5_127131 All targets in OG5_127131
Echinococcus granulosus serine:threonine protein phosphatase 2B Get druggable targets OG5_127131 All targets in OG5_127131
Trypanosoma cruzi serine/threonine protein phosphatase, putative Get druggable targets OG5_127131 All targets in OG5_127131
Candida albicans hypothetical protein Get druggable targets OG5_126727 All targets in OG5_126727
Candida albicans one of two identical potential FKBP-type peptidyl-prolyl cis-trans isomerase genes Get druggable targets OG5_126727 All targets in OG5_126727
Plasmodium knowlesi serine/threonine protein phosphatase 2B catalytic subunit A, putative Get druggable targets OG5_127131 All targets in OG5_127131
Schistosoma mansoni immunophilin Get druggable targets OG5_126727 All targets in OG5_126727
Brugia malayi Serine/threonine protein phosphatase 2B catalytic subunit 2 Get druggable targets OG5_127131 All targets in OG5_127131
Entamoeba histolytica peptidyl-prolyl cis-trans isomerase, FKBP-type, putative Get druggable targets OG5_126727 All targets in OG5_126727
Trypanosoma cruzi peptidyl-prolyl cis-trans isomerase, putative Get druggable targets OG5_126727 All targets in OG5_126727
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127131 All targets in OG5_127131
Plasmodium yoelii FK506-binding protein Get druggable targets OG5_126727 All targets in OG5_126727
Brugia malayi FKBP-type peptidyl-prolyl cis-trans isomerase-59, BmFKBP59 Get druggable targets OG5_126727 All targets in OG5_126727
Plasmodium vivax 70 kDa peptidylprolyl isomerase, putative Get druggable targets OG5_126727 All targets in OG5_126727
Trichomonas vaginalis peptidylprolyl isomerase, putative Get druggable targets OG5_126727 All targets in OG5_126727
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126727 All targets in OG5_126727
Toxoplasma gondii protein phosphatase 2B catalytic subunit, calcineurin family phosphatse superfamily protein Get druggable targets OG5_127131 All targets in OG5_127131
Schistosoma japonicum Serine/threonine-protein phosphatase 2B catalytic subunit beta isoform, putative Get druggable targets OG5_127131 All targets in OG5_127131
Leishmania infantum fk506-binding protein 1-like protein Get druggable targets OG5_126727 All targets in OG5_126727
Leishmania donovani fk506-binding protein 1-like protein Get druggable targets OG5_126727 All targets in OG5_126727
Plasmodium berghei serine/threonine protein phosphatase 2B catalytic subunit A Get druggable targets OG5_127131 All targets in OG5_127131
Schistosoma japonicum ko:K04348 protein phosphatase 3, catalytic subunit, putative Get druggable targets OG5_127131 All targets in OG5_127131
Entamoeba histolytica peptidyl-prolyl cis-trans isomerase, FKBP-type , putative Get druggable targets OG5_126727 All targets in OG5_126727
Neospora caninum serine/threonine protein phosphatase, putative Get druggable targets OG5_127131 All targets in OG5_127131
Leishmania donovani serine/threonine protein phosphatase, putative Get druggable targets OG5_127131 All targets in OG5_127131
Echinococcus multilocularis fk506 binding protein Get druggable targets OG5_126727 All targets in OG5_126727
Trypanosoma cruzi serine/threonine protein phosphatase, putative Get druggable targets OG5_127131 All targets in OG5_127131
Plasmodium falciparum peptidyl-prolyl cis-trans isomerase FKBP35 Get druggable targets OG5_126727 All targets in OG5_126727
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Trypanosoma brucei macrophage infectivity potentiator, precursor, putative FK506 binding protein 1A, 12kDa 108 aa 107 aa 48.6 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus multilocularis peptidyl prolyl cis trans isomerase FKBP4 0.0056 0.0082 0.0082
Entamoeba histolytica peptidyl-prolyl cis-trans isomerase, FKBP-type , putative 0.0065 0.0213 0.0213
Trypanosoma cruzi DNA repair and recombination helicase protein PIF7, putative 0.0733 1 1
Schistosoma mansoni immunophilin 0.0056 0.0082 0.0082
Brugia malayi FKBP-type peptidyl-prolyl cis-trans isomerase-12, BmFKBP-12 0.0065 0.0213 1
Echinococcus multilocularis fk506 binding protein 0.0065 0.0213 0.0213
Echinococcus granulosus peptidyl prolyl cis trans isomerase FKBP4 0.0056 0.0082 0.0082
Trichomonas vaginalis conserved hypothetical protein 0.0733 1 1
Brugia malayi FKBP-type peptidyl-prolyl cis-trans isomerase-59, BmFKBP59 0.0065 0.0213 1
Loa Loa (eye worm) hypothetical protein 0.0056 0.0082 0.3841
Treponema pallidum peptidyl-prolyl cis-trans isomerase, FKBP-type, 22 kDa (fklB) 0.0065 0.0213 0.5
Trypanosoma brucei FK506-binding protein (FKBP)-type peptidyl-prolyl isomerase, putative 0.0065 0.0213 0.0213
Giardia lamblia Rrm3p helicase 0.0733 1 1
Trypanosoma cruzi FK506-binding protein (FKBP)-type peptidyl-prolyl isomerase, putative 0.0065 0.0213 0.0213
Echinococcus granulosus peptidyl prolyl cis trans isomerase FKBP1A 0.0065 0.0213 0.0213
Trypanosoma cruzi DNA repair and recombination helicase protein PIF6, putative 0.0733 1 1
Entamoeba histolytica peptidyl-prolyl cis-trans isomerase, FKBP-type, putative 0.0065 0.0213 0.0213
Trypanosoma cruzi peptidyl-prolyl cis-trans isomerase, putative 0.0065 0.0213 0.0213
Plasmodium falciparum peptidyl-prolyl cis-trans isomerase FKBP35 0.0065 0.0213 1
Trypanosoma brucei DNA repair and recombination helicase protein PIF6 0.0733 1 1
Leishmania major fk506-binding protein 1-like protein 0.0065 0.0213 0.0213
Loa Loa (eye worm) FKBP5 protein 0.0065 0.0213 1
Loa Loa (eye worm) FKBP-type peptidyl-prolyl cis-trans isomerase-12 0.0065 0.0213 1
Trypanosoma cruzi FK506-binding protein (FKBP)-type peptidyl-prolyl isomerase, putative 0.0065 0.0213 0.0213
Echinococcus multilocularis ATP dependent DNA helicase PIF1 0.0733 1 1
Entamoeba histolytica hypothetical protein, conserved 0.0733 1 1
Leishmania major PIF1 helicase-like protein, putative,DNA repair and recombination protein, mitochondrial precursor, putative 0.0733 1 1
Leishmania major PIF1 helicase-like protein, putative,DNA repair and recombination protein, mitochondrial precursor, putative 0.0733 1 1
Plasmodium vivax 70 kDa peptidylprolyl isomerase, putative 0.0065 0.0213 1
Toxoplasma gondii protein phosphatase 2B catalytic subunit, calcineurin family phosphatse superfamily protein 0.0051 0 0.5
Trypanosoma brucei peptidyl-prolyl cis-trans isomerase, putative 0.0065 0.0213 0.0213
Schistosoma mansoni immunophilin 0.0065 0.0213 0.0213
Schistosoma mansoni immunophilin 0.0065 0.0213 0.0213
Mycobacterium ulcerans FK-506 binding protein, peptidyl-prolyl cis-trans isomerase 0.0065 0.0213 0.5
Echinococcus granulosus peptidyl prolyl cis trans isomerase FKBP4 0.0065 0.0213 0.0213
Leishmania major peptidylprolyl isomerase-like protein 0.0065 0.0213 0.0213
Trypanosoma brucei DNA repair and recombination helicase protein PIF7 0.0733 1 1
Trypanosoma cruzi peptidyl-prolyl cis-trans isomerase, putative 0.0065 0.0213 0.0213
Echinococcus multilocularis peptidyl prolyl cis trans isomerase FKBP4 0.0065 0.0213 0.0213
Trypanosoma cruzi DNA repair and recombination helicase protein PIF7, putative 0.0733 1 1
Schistosoma mansoni hypothetical protein 0.0733 1 1
Schistosoma mansoni immunophilin FK506 binding protein FKBP12 0.0065 0.0213 0.0213
Entamoeba histolytica DNA repair and recombination protein, putative 0.0733 1 1

Activities

Activity type Activity value Assay description Source Reference
EC50 (binding) = 11.25 nM Effective concentration against FK506 binding protein 12 using [3H]-dihydro FK-506 ChEMBL. 10450987
EC50 (binding) = 11.25 nM Effective concentration against FK506 binding protein 12 using [3H]-dihydro FK-506 ChEMBL. 10450987
ED50 (functional) = 0.75 mg kg-1 In vivo immunosuppression in murine models by splenic T-cell proliferation assay after intravenous administration ChEMBL. 10450987
ED50 (functional) = 0.75 mg kg-1 In vivo immunosuppression in murine models by splenic T-cell proliferation assay after intravenous administration ChEMBL. 10450987
ED50 (functional) = 6.4 mg kg-1 In vivo immunosuppression in murine models by splenic T-cell proliferation assay after peroral administration ChEMBL. 10450987
ED50 (functional) = 6.4 mg kg-1 In vivo immunosuppression in murine models by splenic T-cell proliferation assay after peroral administration ChEMBL. 10450987
ED50 (functional) = 14.8 mg kg-1 Cytotoxicity was determined by hypothermia induction after intravenous administration in rat ChEMBL. 10450987
IC50 (functional) = 0.39 nM The compound was tested for its inhibitory activity against T-cell proliferation using murine splenic T-cells ChEMBL. 10450987
IC50 (functional) = 0.39 nM The compound was tested for its inhibitory activity against T-cell proliferation using murine splenic T-cells ChEMBL. 10450987
IC50 (binding) = 3.96 nM Inhibitory activity against Calcineurin (CaN phosphatase) ChEMBL. 10450987
IC50 (binding) = 3.96 nM Inhibitory activity against Calcineurin (CaN phosphatase) ChEMBL. 10450987
Reduction (functional) = 32 % The compound was tested for % reduction of nephrotoxicity in rat after intravenous administration at dose 5 mg/kg ChEMBL. 10450987
Therapeutic index (functional) = 20 Ratio of hypothermia (ED50) by Murine (ED50) in vivo ChEMBL. 10450987

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Mus musculus ChEMBL23 10450987

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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