Detailed information for compound 563964

Basic information

Technical information
  • TDR Targets ID: 563964
  • Name: 2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)- 2-[[(2S)-2-amino-4-methylsulfanyl-butanoyl]am ino]-5-guanidino-pentanoyl]amino]-3-(1H-imida zol-5-yl)propanoyl]amino]-3-phenyl-propanoyl] amino]-5-guanidino-pentanoyl]amino]-3-(1H-ind ol-3-yl)propanoyl]amino]acetic acid
  • MW: 989.157 | Formula: C45H64N16O8S
  • H donors: 14 H acceptors: 9 LogP: -3.61 Rotable bonds: 36
    Rule of 5 violations (Lipinski): 3
  • SMILES: CSCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)O)Cc1c[nH]c2c1cccc2)CCCN=C(N)N)Cc1ccccc1)Cc1[nH]cnc1)CCCN=C(N)N)N
  • InChi: 1S/C45H64N16O8S/c1-70-18-15-30(46)38(64)57-32(13-7-16-52-44(47)48)40(66)61-36(21-28-23-51-25-56-28)43(69)59-34(19-26-9-3-2-4-10-26)42(68)58-33(14-8-17-53-45(49)50)41(67)60-35(39(65)55-24-37(62)63)20-27-22-54-31-12-6-5-11-29(27)31/h2-6,9-12,22-23,25,30,32-36,54H,7-8,13-21,24,46H2,1H3,(H,51,56)(H,55,65)(H,57,64)(H,58,68)(H,59,69)(H,60,67)(H,61,66)(H,62,63)(H4,47,48,52)(H4,49,50,53)/t30-,32-,33-,34-,35-,36-/m0/s1
  • InChiKey: VMLLXKWJYMEOES-VCAFKBFISA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-(methylthio)-1-oxobutyl]amino]-5-guanidino-1-oxopentyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropyl]amino]-1-oxo-3-phenylpropyl]amino]-5-guanidino-1-oxopentyl]amino]-3-(1H-indol-3-yl)-1-oxopropyl]amino]acetic acid
  • 2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-azanyl-4-methylsulfanyl-butanoyl]amino]-5-[bis(azanyl)methylideneamino]pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenyl-propanoyl]amino]-5-[bis(azanyl)methylideneamino]pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]ethanoic acid
  • 2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-(methylthio)butanoyl]amino]-5-guanidino-pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenyl-propanoyl]amino]-5-guanidino-pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetic acid
  • 2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetic acid
  • methionyl-arginyl-histidyl-phenylalanyl-tryptophyl-glycine
  • 2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(3H-imidazol-4-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetic acid
  • 2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanyl-butanoyl]amino]-5-guanidino-pentanoyl]amino]-3-(3H-imidazol-4-yl)propanoyl]amino]-3-phenyl-propanoyl]amino]-5-guanidino-pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetic acid
  • 2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-(methylthio)-1-oxobutyl]amino]-5-guanidino-1-oxopentyl]amino]-3-(3H-imidazol-4-yl)-1-oxopropyl]amino]-1-oxo-3-phenylpropyl]amino]-5-guanidino-1-oxopentyl]amino]-3-(1H-indol-3-yl)-1-oxopropyl]amino]acetic acid
  • 2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-(methylthio)butanoyl]amino]-5-guanidino-pentanoyl]amino]-3-(3H-imidazol-4-yl)propanoyl]amino]-3-phenyl-propanoyl]amino]-5-guanidino-pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetic acid
  • 2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanyl-butanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(3H-imidazol-4-yl)propanoyl]amino]-3-phenyl-propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]ethanoic acid
  • 43210-80-6
  • Glycine, N-(N-(N2-(N-(N-(N2-L-methionyl-L-arginyl)-L-histidyl)-L-phenylalanyl)-L-arginyl)-L-tryptophyl)-
  • Met-arg-his-phe-arg-trp-gly

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
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 hypothetical protein 0.0179 0.0407 0.0678
Trypanosoma cruzi glycosyl hydrolase-like protein, putative 0.0194 0.0449 0.358
Trichomonas vaginalis glucosylceramidase, putative 0.0141 0.0299 0.0567
Trichomonas vaginalis alpha-glucosidase, putative 0.0194 0.0449 0.119
Trichomonas vaginalis sucrase-isomaltase, putative 0.0194 0.0449 0.119
Brugia malayi hypothetical protein 0.0071 0.0102 0.0169
Loa Loa (eye worm) trehalase 0.0071 0.0102 0.0169
Echinococcus multilocularis lysosomal alpha glucosidase 0.2023 0.5621 0.5621
Brugia malayi Trehalase family protein 0.0071 0.0102 0.0169
Echinococcus granulosus geminin 0.0179 0.0407 0.0407
Loa Loa (eye worm) hypothetical protein 0.0899 0.2442 0.4065
Trypanosoma cruzi C-8 sterol isomerase, putative 0.0364 0.0929 1
Trichomonas vaginalis neutral alpha-glucosidase ab precursor, putative 0.0194 0.0449 0.119
Loa Loa (eye worm) hypothetical protein 0.0071 0.0102 0.0169
Onchocerca volvulus 0.0206 0.0482 0.0894
Loa Loa (eye worm) hypothetical protein 0.0071 0.0102 0.0169
Loa Loa (eye worm) trehalase 0.0206 0.0482 0.0802
Leishmania major alpha glucosidase II subunit, putative 0.0194 0.0449 0.358
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.2023 0.5621 0.9357
Trypanosoma brucei C-8 sterol isomerase, putative 0.0364 0.0929 1
Trichomonas vaginalis glucosylceramidase, putative 0.0097 0.0176 0.0058
Echinococcus multilocularis lysosomal alpha glucosidase 0.2023 0.5621 0.5621
Mycobacterium ulcerans fructose-bisphosphate aldolase 0.0143 0.0304 0.0124
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0292 0.0727 0.2338
Loa Loa (eye worm) trehalase 0.0206 0.0482 0.0802
Brugia malayi hypothetical protein 0.0206 0.0482 0.0802
Loa Loa (eye worm) hypothetical protein 0.0206 0.0482 0.0802
Brugia malayi Glycosyl hydrolases family 31 protein 0.2023 0.5621 0.9357
Trichomonas vaginalis glucosylceramidase, putative 0.0141 0.0299 0.0567
Trypanosoma cruzi hypothetical protein, conserved 0.0194 0.0449 0.358
Brugia malayi ERG2 and Sigma1 receptor like protein 0.0364 0.0929 0.1546
Plasmodium vivax hypothetical protein, conserved 0.0275 0.0677 0.5
Loa Loa (eye worm) TRE-1 protein 0.0206 0.0482 0.0802
Trichomonas vaginalis alpha-glucosidase, putative 0.0194 0.0449 0.119
Trichomonas vaginalis glucosylceramidase, putative 0.0141 0.0299 0.0567
Brugia malayi Pre-SET motif family protein 0.0208 0.0489 0.0814
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0292 0.0727 0.2338
Loa Loa (eye worm) hypothetical protein 0.0364 0.0929 0.1546
Mycobacterium leprae Probable fructose bisphosphate aldolase Fba 0.0143 0.0304 1
Schistosoma mansoni alpha glucosidase 0.0194 0.0449 0.0748
Onchocerca volvulus 0.0206 0.0482 0.0894
Brugia malayi Glycosyl hydrolases family 31 protein 0.0194 0.0449 0.0748
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0048 0.0037 0.0062
Loa Loa (eye worm) hypothetical protein 0.0899 0.2442 0.4065
Brugia malayi hypothetical protein 0.0071 0.0102 0.0169
Trichomonas vaginalis conserved hypothetical protein 0.0206 0.0482 0.1325
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0048 0.0037 0.0037
Loa Loa (eye worm) TRE-2 protein 0.0206 0.0482 0.0802
Trichomonas vaginalis glucosylceramidase, putative 0.0141 0.0299 0.0567
Brugia malayi Trehalase family protein 0.0071 0.0102 0.0169
Brugia malayi jmjC domain containing protein 0.0096 0.017 0.0283
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0096 0.017 0.017
Brugia malayi Trehalase protein 5 0.0071 0.0102 0.0169
Loa Loa (eye worm) hypothetical protein 0.0206 0.0482 0.0802
Loa Loa (eye worm) O-glycosyl hydrolase family 30 protein 0.0141 0.0299 0.0497
Loa Loa (eye worm) hypothetical protein 0.005 0.0042 0.0069
Loa Loa (eye worm) hypothetical protein 0.0071 0.0102 0.0169
Brugia malayi Trehalase family protein 0.0206 0.0482 0.0802
Trichomonas vaginalis glucosylceramidase, putative 0.0141 0.0299 0.0567
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0096 0.017 0.017
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0048 0.0037 0.0037
Mycobacterium ulcerans alpha-L-fucosidase 0.3572 1 1
Loa Loa (eye worm) hypothetical protein 0.0206 0.0482 0.0802
Leishmania major C-8 sterol isomerase-like protein 0.0364 0.0929 1
Trichomonas vaginalis alpha-glucosidase, putative 0.0194 0.0449 0.119
Schistosoma mansoni hypothetical protein 0.0179 0.0407 0.0678
Trichomonas vaginalis neutral alpha-glucosidase ab precursor, putative 0.0194 0.0449 0.119
Onchocerca volvulus 0.0206 0.0482 0.0894
Echinococcus granulosus lysosomal alpha glucosidase 0.2023 0.5621 0.5621
Loa Loa (eye worm) hypothetical protein 0.0135 0.028 0.0467
Trichomonas vaginalis alpha-glucosidase, putative 0.0194 0.0449 0.119
Schistosoma mansoni alpha-l-fucosidase 0.216 0.6007 1
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0208 0.0489 0.0814
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0048 0.0037 0.0062
Loa Loa (eye worm) hypothetical protein 0.0206 0.0482 0.0802
Brugia malayi Alpha-L-fucosidase family protein 0.216 0.6007 1
Schistosoma mansoni alpha-glucosidase 0.2023 0.5621 0.9357
Schistosoma mansoni beta-galactosidase 0.0899 0.2442 0.4065
Onchocerca volvulus 0.0206 0.0482 0.0894
Echinococcus multilocularis geminin 0.0179 0.0407 0.0407
Echinococcus granulosus neutral alpha glucosidase AB 0.0194 0.0449 0.0449
Onchocerca volvulus 0.0237 0.057 0.114
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0048 0.0037 0.0062
Trichomonas vaginalis glucosylceramidase, putative 0.0097 0.0176 0.0058
Brugia malayi trehalase 0.0071 0.0102 0.0169
Trichomonas vaginalis neutral alpha-glucosidase ab precursor, putative 0.0194 0.0449 0.119
Loa Loa (eye worm) trehalase 0.0071 0.0102 0.0169
Trichomonas vaginalis neutral alpha-glucosidase ab precursor, putative 0.0194 0.0449 0.119
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.0194 0.0449 0.0748
Brugia malayi Trehalase family protein 0.0206 0.0482 0.0802
Loa Loa (eye worm) hypothetical protein 0.0206 0.0482 0.0802
Echinococcus granulosus beta galactosidase 0.0899 0.2442 0.2442
Giardia lamblia Fructose-bisphosphate aldolase 0.0292 0.0727 0.5
Echinococcus multilocularis jumonji domain containing protein 0.0041 0.0015 0.0015
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0292 0.0727 0.2338
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0048 0.0037 0.0037
Leishmania major glycosyl hydrolase-like protein 0.0194 0.0449 0.358
Plasmodium falciparum conserved Plasmodium protein, unknown function 0.0275 0.0677 0.5
Echinococcus multilocularis fucosidase, alpha L 1, tissue 0.3572 1 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0048 0.0037 0.0062
Treponema pallidum fructose-bisphosphate aldolase 0.0292 0.0727 1
Trypanosoma cruzi glycosyl hydrolase-like protein, putative 0.0194 0.0449 0.358
Loa Loa (eye worm) jmjC domain-containing protein 0.006 0.007 0.0117
Trichomonas vaginalis alpha-glucosidase, putative 0.0194 0.0449 0.119
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0292 0.0727 0.2338
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0292 0.0727 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0048 0.0037 0.0062
Onchocerca volvulus 0.136 0.3744 1
Loa Loa (eye worm) trehalase 0.0206 0.0482 0.0802
Trichomonas vaginalis alpha-glucosidase, putative 0.0194 0.0449 0.119
Schistosoma mansoni jumonji domain containing protein 0.0076 0.0115 0.0191
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0048 0.0037 0.0037
Trichomonas vaginalis alpha-glucosidase, putative 0.0194 0.0449 0.119
Loa Loa (eye worm) alpha-L-fucosidase 0.216 0.6007 1
Trichomonas vaginalis alpha-L-fucosidase, putative 0.0948 0.2579 1
Trichomonas vaginalis maltase-glucoamylase, putative 0.0194 0.0449 0.119
Trypanosoma cruzi hypothetical protein, conserved 0.0194 0.0449 0.358
Trichomonas vaginalis trehalase, putative 0.0206 0.0482 0.1325
Loa Loa (eye worm) hypothetical protein 0.0194 0.0449 0.0748
Brugia malayi Trehalase family protein 0.0206 0.0482 0.0802
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0292 0.0727 0.2338
Onchocerca volvulus Uncharacterized family 31 glucosidase KIAA1161 homolog 0.0194 0.0449 0.0803
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0292 0.0727 0.2338
Onchocerca volvulus Trehalase homolog 0.0206 0.0482 0.0894
Mycobacterium tuberculosis Probable fructose-bisphosphate aldolase Fba 0.0143 0.0304 1
Trypanosoma brucei glycosyl hydrolase-like protein 0.0194 0.0449 0.358
Brugia malayi hypothetical protein 0.0071 0.0102 0.0169
Trichomonas vaginalis alpha-glucosidase, putative 0.0194 0.0449 0.119
Trypanosoma brucei glucosidase, putative 0.0194 0.0449 0.358
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0292 0.0727 0.2338
Brugia malayi Glycosyl hydrolases family 31 protein 0.0194 0.0449 0.0748
Trichomonas vaginalis alpha-glucosidase, putative 0.0194 0.0449 0.119
Trichomonas vaginalis alpha-L-fucosidase, putative 0.0948 0.2579 1
Onchocerca volvulus 0.0206 0.0482 0.0894
Loa Loa (eye worm) hypothetical protein 0.0071 0.0102 0.0169
Trichomonas vaginalis set domain proteins, putative 0.0237 0.057 0.169
Echinococcus multilocularis neutral alpha glucosidase AB 0.0194 0.0449 0.0449
Trichomonas vaginalis alpha-glucosidase, putative 0.0194 0.0449 0.119
Brugia malayi O-Glycosyl hydrolase family 30 protein 0.0141 0.0299 0.0497
Brugia malayi trehalase I 0.0071 0.0102 0.0169
Trichomonas vaginalis glucosylceramidase, putative 0.0141 0.0299 0.0567
Brugia malayi Trehalase family protein 0.0206 0.0482 0.0802
Schistosoma mansoni alpha-glucosidase 0.2023 0.5621 0.9357
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0292 0.0727 1
Toxoplasma gondii glycosyl hydrolase, family 31 protein 0.0194 0.0449 0.5
Echinococcus multilocularis beta galactosidase 0.0899 0.2442 0.2442
Trichomonas vaginalis maltase-glucoamylase, putative 0.0194 0.0449 0.119
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0292 0.0727 0.2338
Loa Loa (eye worm) hypothetical protein 0.0186 0.0426 0.0709
Echinococcus granulosus jumonji domain containing protein 0.0041 0.0015 0.0015

Activities

No activities found for this compound.

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.
 
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External resources for this compound

Bibliographic References

No literature references available for this target.

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