Detailed information for compound 1825195

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 426.262 | Formula: C17H20BrN3O5
  • H donors: 3 H acceptors: 6 LogP: -1.73 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: Brc1cncc(c1)C(=O)N1C[C@@H]2CNC[C@H](C1)C2.OC(=O)/C=C/C(=O)O
  • InChi: 1S/C13H16BrN3O.C4H4O4/c14-12-2-11(5-16-6-12)13(18)17-7-9-1-10(8-17)4-15-3-9;5-3(6)1-2-4(7)8/h2,5-6,9-10,15H,1,3-4,7-8H2;1-2H,(H,5,6)(H,7,8)/b;2-1+/t9-,10+;
  • InChiKey: KZQZIWMAJPYABZ-YKXMGIQSSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Rattus norvegicus Neuronal acetylcholine receptor; alpha4/beta2 Starlite/ChEMBL References
Rattus norvegicus Neuronal acetylcholine receptor protein alpha-7 subunit Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Onchocerca volvulus Get druggable targets OG5_130932 All targets in OG5_130932
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_130932 All targets in OG5_130932
Schistosoma mansoni nAChR subunit (ShAR1-alpha-like) Get druggable targets OG5_130932 All targets in OG5_130932
Onchocerca volvulus Get druggable targets OG5_130932 All targets in OG5_130932
Schistosoma japonicum Neuronal acetylcholine receptor subunit alpha-7 precursor, putative Get druggable targets OG5_130932 All targets in OG5_130932
Schistosoma japonicum IPR006201,Neurotransmitter-gated ion-channel;IPR006029,Neurotransmitter-gated ion-channel transmembrane region,domain-containing Get druggable targets OG5_130932 All targets in OG5_130932
Schistosoma japonicum Neuronal acetylcholine receptor subunit alpha-7 precursor, putative Get druggable targets OG5_130932 All targets in OG5_130932
Onchocerca volvulus Get druggable targets OG5_130932 All targets in OG5_130932
Brugia malayi Cation transporter family protein Get druggable targets OG5_130932 All targets in OG5_130932
Schistosoma japonicum ko:K04809 cholinergic receptor, nicotinic, alpha 7, putative Get druggable targets OG5_130932 All targets in OG5_130932
Schistosoma japonicum Neuronal acetylcholine receptor subunit alpha-7 precursor, putative Get druggable targets OG5_130932 All targets in OG5_130932
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_130932 All targets in OG5_130932
Schistosoma mansoni nAChR subunit (ShAR1-beta-like) Get druggable targets OG5_130932 All targets in OG5_130932
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_130932 All targets in OG5_130932
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Echinococcus multilocularis nicotinic acetylcholine receptor a11 subunit Neuronal acetylcholine receptor protein alpha-7 subunit   502 aa 501 aa 32.1 %
Onchocerca volvulus Acetylcholine receptor subunit alpha-type homolog Neuronal acetylcholine receptor protein alpha-7 subunit   502 aa 513 aa 35.5 %
Onchocerca volvulus Acetylcholine receptor subunit alpha-type homolog Neuronal acetylcholine receptor protein alpha-7 subunit   502 aa 513 aa 35.5 %
Onchocerca volvulus Neuronal acetylcholine receptor protein alpha-7 subunit   502 aa 496 aa 35.5 %
Schistosoma mansoni nAChR subunit Neuronal acetylcholine receptor protein alpha-7 subunit   502 aa 543 aa 27.8 %
Echinococcus multilocularis nAChR subunit Neuronal acetylcholine receptor protein alpha-7 subunit   502 aa 488 aa 27.9 %
Brugia malayi acetylcholine receptor protein, alpha-like chain, putative Neuronal acetylcholine receptor protein alpha-7 subunit   502 aa 527 aa 33.6 %
Onchocerca volvulus Acetylcholine receptor subunit alpha-type homolog Neuronal acetylcholine receptor protein alpha-7 subunit   502 aa 501 aa 36.5 %
Loa Loa (eye worm) acetylcholine receptor alpha subunit Neuronal acetylcholine receptor protein alpha-7 subunit   502 aa 507 aa 35.3 %
Echinococcus granulosus nicotinic acetylcholine receptor alpha subunit Neuronal acetylcholine receptor protein alpha-7 subunit   502 aa 486 aa 32.9 %
Loa Loa (eye worm) hypothetical protein Neuronal acetylcholine receptor protein alpha-7 subunit   502 aa 491 aa 36.0 %
Brugia malayi nicotinic acetylcholine receptor beta-1 chain precursor Neuronal acetylcholine receptor protein alpha-7 subunit   502 aa 484 aa 34.3 %
Schistosoma japonicum Neuronal acetylcholine receptor subunit alpha-3 precursor, putative Neuronal acetylcholine receptor protein alpha-7 subunit   502 aa 518 aa 24.9 %
Brugia malayi Neurotransmitter-gated ion-channel transmembrane region family protein Neuronal acetylcholine receptor protein alpha-7 subunit   502 aa 519 aa 25.6 %
Schistosoma mansoni nAChR subunit (ShAR1-beta2-like) Neuronal acetylcholine receptor protein alpha-7 subunit   502 aa 511 aa 27.2 %
Echinococcus granulosus nicotinic acetylcholine receptor a11 subunit Neuronal acetylcholine receptor protein alpha-7 subunit   502 aa 485 aa 32.6 %
Brugia malayi nicotinic acetylcholine receptor alpha subunit, putative Neuronal acetylcholine receptor protein alpha-7 subunit   502 aa 511 aa 36.0 %
Onchocerca volvulus Neuronal acetylcholine receptor protein alpha-7 subunit   502 aa 482 aa 42.9 %
Drosophila melanogaster nicotinic Acetylcholine Receptor alpha2 Neuronal acetylcholine receptor protein alpha-7 subunit   502 aa 508 aa 38.6 %
Onchocerca volvulus Neuronal acetylcholine receptor protein alpha-7 subunit   502 aa 552 aa 24.3 %
Echinococcus multilocularis nicotinic acetylcholine receptor alpha subunit Neuronal acetylcholine receptor protein alpha-7 subunit   502 aa 486 aa 33.1 %
Brugia malayi acetylcholine receptor alpha subunit precursor, putative Neuronal acetylcholine receptor protein alpha-7 subunit   502 aa 497 aa 35.0 %
Onchocerca volvulus Putative zinc finger protein Neuronal acetylcholine receptor protein alpha-7 subunit   502 aa 515 aa 36.9 %
Loa Loa (eye worm) nicotinic acetylcholine receptor alpha subunit Neuronal acetylcholine receptor protein alpha-7 subunit   502 aa 510 aa 36.1 %
Onchocerca volvulus Acetylcholine receptor subunit alpha-type des-2 homolog Neuronal acetylcholine receptor protein alpha-7 subunit   502 aa 530 aa 29.6 %
Onchocerca volvulus 39S ribosomal protein L13, mitochondrial homolog Neuronal acetylcholine receptor protein alpha-7 subunit   502 aa 475 aa 36.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) projectin 0.0116 0.6967 0.9164
Echinococcus granulosus roundabout 2 0.0116 0.6967 0.6967
Brugia malayi SPRY domain containing protein 0.0116 0.6967 0.9164
Echinococcus granulosus titin 0.0116 0.6967 0.6967
Brugia malayi Immunoglobulin I-set domain containing protein 0.0116 0.6967 0.9164
Loa Loa (eye worm) immunoglobulin I-set domain-containing protein 0.0116 0.6967 0.9164
Loa Loa (eye worm) fibronectin type III domain-containing protein 0.0116 0.6967 0.9164
Echinococcus multilocularis receptor type tyrosine protein phosphatase protein tyrosine phosphatase receptor type 0.0116 0.6967 0.6967
Echinococcus granulosus Fibronectin type III domain containing protein 0.0116 0.6967 0.6967
Echinococcus granulosus neuroglian 0.0116 0.6967 0.6967
Schistosoma mansoni ephrin receptor 0.015 1 1
Loa Loa (eye worm) hypothetical protein 0.0106 0.6058 0.7969
Echinococcus granulosus nephrin 0.0116 0.6967 0.6967
Loa Loa (eye worm) fibronectin type III domain-containing protein 0.0116 0.6967 0.9164
Trypanosoma cruzi hypothetical protein, conserved 0.0116 0.6967 0.5
Echinococcus granulosus cell adhesion molecule 0.0116 0.6967 0.6967
Schistosoma mansoni cell adhesion molecule 0.0116 0.6967 0.6967
Loa Loa (eye worm) immunoglobulin I-set domain-containing protein 0.0116 0.6967 0.9164
Schistosoma mansoni nephrin 0.0116 0.6967 0.6967
Schistosoma mansoni titin 0.0116 0.6967 0.6967
Brugia malayi Protein-tyrosine phosphatase 0.0116 0.6967 0.9164
Brugia malayi Cation transporter family protein 0.0123 0.7603 1
Loa Loa (eye worm) immunoglobulin I-set domain-containing protein 0.0116 0.6967 0.9164
Echinococcus granulosus G1Y162 protein 0.0116 0.6967 0.6967
Echinococcus multilocularis anosmin 1 0.0116 0.6967 0.6967
Schistosoma mansoni nAChR subunit (ShAR1-alpha-like) 0.0123 0.7603 0.7603
Echinococcus granulosus Netrin receptor DCC 0.0116 0.6967 0.6967
Echinococcus granulosus Netrin receptor DCC 0.0116 0.6967 0.6967
Echinococcus granulosus contactin 0.0116 0.6967 0.6967
Loa Loa (eye worm) CAMK/MLCK protein kinase 0.0116 0.6967 0.9164
Echinococcus multilocularis Phosphotidylinositol phosphatase PTPRQ 0.0116 0.6967 0.6967
Onchocerca volvulus 0.0116 0.6967 0.9164
Echinococcus multilocularis cell adhesion molecule 0.0116 0.6967 0.6967
Onchocerca volvulus 0.0116 0.6967 0.9164
Loa Loa (eye worm) hypothetical protein 0.0116 0.6967 0.9164
Loa Loa (eye worm) fibronectin type III domain-containing protein 0.0116 0.6967 0.9164
Echinococcus granulosus anosmin 1 0.0116 0.6967 0.6967
Echinococcus granulosus anosmin 1 0.0116 0.6967 0.6967
Brugia malayi Fibronectin type III domain containing protein 0.0116 0.6967 0.9164
Echinococcus multilocularis Down syndrome cell adhesion molecule 0.0116 0.6967 0.6967
Loa Loa (eye worm) CAMK protein kinase 0.0116 0.6967 0.9164
Loa Loa (eye worm) hypothetical protein 0.0116 0.6967 0.9164
Brugia malayi protein-tyrosine phosphatase Lar-like precursor, putative 0.0116 0.6967 0.9164
Onchocerca volvulus 0.0116 0.6967 0.9164
Loa Loa (eye worm) hypothetical protein 0.0116 0.6967 0.9164
Onchocerca volvulus 0.0116 0.6967 0.9164
Echinococcus multilocularis Fibronectin, type III 0.0116 0.6967 0.6967
Loa Loa (eye worm) hypothetical protein 0.0116 0.6967 0.9164
Schistosoma mansoni cell adhesion molecule 0.0116 0.6967 0.6967
Echinococcus granulosus EG95 0.0116 0.6967 0.6967
Brugia malayi Fibronectin type III domain containing protein 0.0116 0.6967 0.9164
Loa Loa (eye worm) hypothetical protein 0.0116 0.6967 0.9164
Schistosoma mansoni hypothetical protein 0.0116 0.6967 0.6967
Loa Loa (eye worm) immunoglobulin I-set domain-containing protein 0.0116 0.6967 0.9164
Schistosoma mansoni receptor tyrosine phosphatase type r2a 0.0116 0.6967 0.6967
Brugia malayi myotactin form B 0.0116 0.6967 0.9164
Schistosoma mansoni serine/threonine protein kinase 0.0116 0.6967 0.6967
Echinococcus granulosus roundabout 2 0.0116 0.6967 0.6967
Schistosoma mansoni nephrin 0.0116 0.6967 0.6967
Onchocerca volvulus 0.0123 0.7603 1
Echinococcus multilocularis receptor type tyrosine protein phosphatase 0.0116 0.6967 0.6967
Schistosoma mansoni myosin-binding protein-related 0.0116 0.6967 0.6967
Brugia malayi Fibronectin type III domain containing protein 0.0116 0.6967 0.9164
Schistosoma mansoni protein tyrosine phosphatase 0.0116 0.6967 0.6967
Echinococcus multilocularis anosmin 1 0.0116 0.6967 0.6967
Echinococcus granulosus receptor type tyrosine protein phosphatase zeta 0.0116 0.6967 0.6967
Brugia malayi Immunoglobulin I-set domain containing protein 0.0116 0.6967 0.9164
Echinococcus granulosus Phosphotidylinositol phosphatase PTPRQ 0.0116 0.6967 0.6967
Onchocerca volvulus 0.0116 0.6967 0.9164
Loa Loa (eye worm) hypothetical protein 0.0123 0.7603 1
Echinococcus multilocularis receptor type tyrosine protein phosphatase 0.0116 0.6967 0.6967
Echinococcus granulosus receptor type tyrosine protein phosphatase 0.0116 0.6967 0.6967
Loa Loa (eye worm) hypothetical protein 0.0116 0.6967 0.9164
Loa Loa (eye worm) immunoglobulin I-set domain-containing protein 0.0116 0.6967 0.9164
Echinococcus granulosus Fibronectin type III 0.0116 0.6967 0.6967
Schistosoma mansoni receptor protein tyrosine phosphatase 0.0116 0.6967 0.6967
Onchocerca volvulus 0.0116 0.6967 0.9164
Schistosoma mansoni hemicentin 0.0116 0.6967 0.6967
Brugia malayi Immunoglobulin I-set domain containing protein 0.0116 0.6967 0.9164
Brugia malayi Immunoglobulin I-set domain containing protein 0.0116 0.6967 0.9164
Echinococcus multilocularis titin 0.0116 0.6967 0.6967
Loa Loa (eye worm) hypothetical protein 0.0116 0.6967 0.9164
Echinococcus multilocularis neuroglian 0.0116 0.6967 0.6967
Echinococcus multilocularis receptor type tyrosine protein phosphatase zeta 0.0116 0.6967 0.6967
Loa Loa (eye worm) hypothetical protein 0.0116 0.6967 0.9164
Loa Loa (eye worm) hypothetical protein 0.0116 0.6967 0.9164
Onchocerca volvulus 0.0116 0.6967 0.9164
Echinococcus multilocularis Netrin receptor DCC 0.0116 0.6967 0.6967
Onchocerca volvulus 0.0116 0.6967 0.9164
Loa Loa (eye worm) hypothetical protein 0.0116 0.6967 0.9164
Echinococcus multilocularis titin 0.0116 0.6967 0.6967
Brugia malayi Immunoglobulin I-set domain containing protein 0.0116 0.6967 0.9164
Schistosoma mansoni receptor tyrosine phosphatase type r2a 0.0116 0.6967 0.6967
Loa Loa (eye worm) hypothetical protein 0.0116 0.6967 0.9164
Loa Loa (eye worm) fibronectin type III domain-containing protein 0.0116 0.6967 0.9164
Brugia malayi Fibronectin type III domain containing protein 0.0116 0.6967 0.9164
Onchocerca volvulus 0.0123 0.7603 1
Loa Loa (eye worm) hypothetical protein 0.0116 0.6967 0.9164
Trypanosoma cruzi Fibronectin type III domain containing protein, putative 0.0116 0.6967 0.5
Schistosoma mansoni cell adhesion molecule 0.0116 0.6967 0.6967
Onchocerca volvulus 0.0116 0.6967 0.9164
Schistosoma mansoni titin 0.0116 0.6967 0.6967
Brugia malayi Immunoglobulin I-set domain containing protein 0.0116 0.6967 0.9164
Loa Loa (eye worm) myotactin form A 0.0116 0.6967 0.9164
Onchocerca volvulus 0.0116 0.6967 0.9164
Echinococcus granulosus anosmin 1 0.0116 0.6967 0.6967
Onchocerca volvulus 0.0116 0.6967 0.9164
Loa Loa (eye worm) hypothetical protein 0.0116 0.6967 0.9164
Echinococcus granulosus Down syndrome cell adhesion molecule 0.0116 0.6967 0.6967
Schistosoma mansoni hypothetical protein 0.0116 0.6967 0.6967
Schistosoma mansoni factor for adipocyte differentiation 0.0116 0.6967 0.6967
Brugia malayi hypothetical protein 0.0116 0.6967 0.9164
Brugia malayi Twik (KCNK-like) family of potassium channels, alpha subunit 30. 0.0116 0.6967 0.9164
Loa Loa (eye worm) hypothetical protein 0.0123 0.7603 1
Echinococcus multilocularis transfer RNA-Phe 0.0116 0.6967 0.6967
Schistosoma mansoni factor for adipocyte differentiation 0.0116 0.6967 0.6967
Brugia malayi Immunoglobulin I-set domain containing protein 0.0116 0.6967 0.9164
Schistosoma mansoni receptor tyrosine phosphatase type r2a 0.0116 0.6967 0.6967
Schistosoma mansoni tripartite motif protein trim9 0.0116 0.6967 0.6967
Echinococcus multilocularis contactin neuroglian septate junction protein 0.0116 0.6967 0.6967
Schistosoma mansoni titin 0.0116 0.6967 0.6967
Brugia malayi Fibronectin type III domain containing protein 0.0116 0.6967 0.9164
Echinococcus granulosus roundabout 2 0.0116 0.6967 0.6967
Echinococcus multilocularis Fibronectin type III domain containing protein 0.0116 0.6967 0.6967
Schistosoma mansoni factor for adipocyte differentiation 0.0116 0.6967 0.6967
Brugia malayi Immunoglobulin I-set domain containing protein 0.0116 0.6967 0.9164
Schistosoma mansoni neuroglian 0.0116 0.6967 0.6967
Loa Loa (eye worm) lethal protein 805 0.0116 0.6967 0.9164
Loa Loa (eye worm) hypothetical protein 0.0116 0.6967 0.9164
Onchocerca volvulus 0.0116 0.6967 0.9164
Brugia malayi Twik (KCNK-like) family of potassium channels, alpha subunit 32 0.0116 0.6967 0.9164
Brugia malayi Immunoglobulin I-set domain containing protein 0.0116 0.6967 0.9164
Echinococcus granulosus receptor type tyrosine protein phosphatase 0.0116 0.6967 0.6967
Schistosoma mansoni hypothetical protein 0.0116 0.6967 0.6967
Echinococcus granulosus titin 0.0116 0.6967 0.6967
Brugia malayi protein unc-22 0.0116 0.6967 0.9164
Onchocerca volvulus 0.0116 0.6967 0.9164
Brugia malayi Immunoglobulin I-set domain containing protein 0.0116 0.6967 0.9164
Echinococcus granulosus receptor type tyrosine protein phosphatase 0.0116 0.6967 0.6967
Trypanosoma cruzi Fibronectin type III domain containing protein, putative 0.0116 0.6967 0.5
Onchocerca volvulus 0.0116 0.6967 0.9164
Onchocerca volvulus 0.0123 0.7603 1
Brugia malayi Immunoglobulin I-set domain containing protein 0.0116 0.6967 0.9164
Brugia malayi Lethal protein 805 0.0116 0.6967 0.9164
Schistosoma mansoni nAChR subunit (ShAR1-beta-like) 0.0123 0.7603 0.7603
Loa Loa (eye worm) hypothetical protein 0.0116 0.6967 0.9164
Brugia malayi Fibronectin type III domain containing protein 0.0116 0.6967 0.9164
Echinococcus multilocularis Receptor type tyrosine protein phosphatase O 0.0116 0.6967 0.6967
Echinococcus granulosus Phosphotidylinositol phosphatase PTPRQ 0.0116 0.6967 0.6967
Echinococcus multilocularis insulin growth factor 1 receptor beta 0.015 1 1
Echinococcus multilocularis anosmin 1 0.0116 0.6967 0.6967
Loa Loa (eye worm) hypothetical protein 0.0116 0.6967 0.9164
Schistosoma mansoni cell adhesion molecule 0.0116 0.6967 0.6967
Echinococcus multilocularis usherin 0.0116 0.6967 0.6967
Schistosoma mansoni receptor tyrosine phosphatase type r2a 0.0116 0.6967 0.6967
Echinococcus multilocularis roundabout 2 0.0116 0.6967 0.6967
Echinococcus multilocularis fibronectin type III domain-containing protein 0.0116 0.6967 0.6967
Loa Loa (eye worm) CAMK/MLCK protein kinase 0.0116 0.6967 0.9164
Echinococcus granulosus usherin 0.0116 0.6967 0.6967
Loa Loa (eye worm) hypothetical protein 0.0116 0.6967 0.9164
Brugia malayi hypothetical protein 0.0116 0.6967 0.9164
Loa Loa (eye worm) hypothetical protein 0.0116 0.6967 0.9164
Loa Loa (eye worm) hypothetical protein 0.0116 0.6967 0.9164
Loa Loa (eye worm) hypothetical protein 0.0116 0.6967 0.9164
Schistosoma mansoni cell adhesion molecule 0.0116 0.6967 0.6967
Loa Loa (eye worm) UNCoordinated family member 0.0116 0.6967 0.9164
Echinococcus multilocularis roundabout 2 0.0116 0.6967 0.6967
Brugia malayi myotactin form A 0.0116 0.6967 0.9164
Loa Loa (eye worm) hypothetical protein 0.0116 0.6967 0.9164
Echinococcus multilocularis receptor type tyrosine protein phosphatase F 0.0116 0.6967 0.6967
Echinococcus multilocularis roundabout 2 0.0116 0.6967 0.6967
Brugia malayi Immunoglobulin I-set domain containing protein 0.0116 0.6967 0.9164
Leishmania major hypothetical protein, conserved 0.0116 0.6967 0.5
Trypanosoma brucei Fibronectin type III domain containing protein, putative 0.0116 0.6967 0.5
Brugia malayi Lethal protein 805 0.0116 0.6967 0.9164
Echinococcus multilocularis Netrin receptor DCC 0.0116 0.6967 0.6967
Echinococcus granulosus fibronectin type III domain-containing protein 0.0116 0.6967 0.6967

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 291.6 nM Displacement of [3H]epibatidine from alpha4beta2 nAChR in Sprague-Dawley rat forebrain P2 fraction after 90 mins by liquid scintillation counting analysis ChEMBL. 24156938
Ki (binding) > 10000 nM Displacement of [3H]methyllycaconitine from alpha7 nAChR in Sprague-Dawley rat forebrain P2 fraction after 90 mins by liquid scintillation counting analysis ChEMBL. 24156938

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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