Detailed information for compound 589048

Basic information

Technical information
  • TDR Targets ID: 589048
  • Name: (3S)-3-[[2-[[(2S)-2-amino-5-guanidino-pentano yl]amino]acetyl]amino]-4-[[(1R)-1-carboxy-2-h ydroxy-propyl]amino]-4-oxo-butanoic acid
  • MW: 447.444 | Formula: C16H29N7O8
  • H donors: 9 H acceptors: 8 LogP: -6.85 Rotable bonds: 17
    Rule of 5 violations (Lipinski): 2
  • SMILES: O=C(N[C@H](C(=O)N[C@@H](C(=O)O)C(O)C)CC(=O)O)CNC(=O)[C@H](CCCN=C(N)N)N
  • InChi: 1S/C16H29N7O8/c1-7(24)12(15(30)31)23-14(29)9(5-11(26)27)22-10(25)6-21-13(28)8(17)3-2-4-20-16(18)19/h7-9,12,24H,2-6,17H2,1H3,(H,21,28)(H,22,25)(H,23,29)(H,26,27)(H,30,31)(H4,18,19,20)/t7?,8-,9-,12+/m0/s1
  • InChiKey: RESYERROEGJEGB-WCZBDXNWSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • (3S)-3-[[2-[[(2S)-2-amino-5-guanidino-1-oxopentyl]amino]-1-oxoethyl]amino]-4-[[(1R)-1-carboxy-2-hydroxypropyl]amino]-4-oxobutanoic acid
  • (3S)-3-[2-[[(2S)-2-azanyl-5-[bis(azanyl)methylideneamino]pentanoyl]amino]ethanoylamino]-4-[[(2R)-1,3-dihydroxy-1-oxo-butan-2-yl]amino]-4-oxo-butanoic acid
  • (3S)-3-[[2-[[(2S)-2-amino-5-guanidino-pentanoyl]amino]acetyl]amino]-4-[[(1R)-1-carboxy-2-hydroxy-propyl]amino]-4-keto-butyric acid
  • (3S)-3-[[2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-[[(2R)-1,3-dihydroxy-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
  • poly (arginyl-glycyl-aspartyl-threonine)
  • (3S)-3-[2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]ethanoylamino]-4-[[(2R)-1,3-dihydroxy-1-oxo-butan-2-yl]amino]-4-oxo-butanoic acid
  • 93675-01-5
  • L-Threonine, N-(N-(N-L-arginylglycyl)-L-alpha-aspartyl)-
  • Poly(arg-gly-asp-thr)
  • Poly(arginyl-glycyl-aspartyl-threonine)
  • Poly(rgdt)

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 jumonji/arid domain-containing protein 0.0035 0.0244 0.0229
Brugia malayi beta-lactamase family protein 0.0036 0.0271 0.0383
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0091 0.2378 0.3536
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0029 0.0041 0.0026
Trypanosoma cruzi hypothetical protein, conserved 0.0036 0.0271 0.5
Mycobacterium tuberculosis Probable fructose-bisphosphate aldolase Fba 0.0141 0.4257 0.5503
Onchocerca volvulus 0.0036 0.0271 0.033
Loa Loa (eye worm) hypothetical protein 0.0034 0.0199 0.0275
Schistosoma mansoni P2X receptor subunit 0.0293 1 1
Chlamydia trachomatis glycogen phosphorylase 0.0115 0.3259 0.5
Mycobacterium leprae Probable fructose bisphosphate aldolase Fba 0.0141 0.4257 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0091 0.2378 0.2378
Schistosoma mansoni glycogen phosphorylase 0.0115 0.3259 0.3249
Treponema pallidum fructose-bisphosphate aldolase 0.0289 0.9838 0.5
Mycobacterium ulcerans glycogen phosphorylase GlgP 0.005 0.08 0.1328
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0049 0.0788 0.1156
Echinococcus granulosus Glycosyl transferase family 35 0.0115 0.3259 0.3259
Echinococcus granulosus peregrin 0.0029 0.0015 0.0015
Plasmodium falciparum phd finger protein, putative 0.0029 0.0015 0.5
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0036 0.0271 0.0256
Trypanosoma cruzi hypothetical protein, conserved 0.0036 0.0271 0.5
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0091 0.2378 0.2366
Giardia lamblia Fructose-bisphosphate aldolase 0.0289 0.9838 1
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0094 0.2491 0.248
Loa Loa (eye worm) hypothetical protein 0.0036 0.0271 0.0383
Loa Loa (eye worm) hypothetical protein 0.0036 0.0271 0.0383
Echinococcus multilocularis beta LACTamase domain containing family member 0.0036 0.0271 0.0256
Echinococcus multilocularis p2X purinoceptor 4 0.0293 1 1
Schistosoma mansoni P2X receptor subunit 0.0293 1 1
Echinococcus multilocularis lysine specific demethylase 5A 0.0035 0.0244 0.0229
Echinococcus multilocularis p2X purinoceptor 4 0.0293 1 1
Echinococcus granulosus p2X purinoceptor 4 0.0293 1 1
Loa Loa (eye worm) jmjC domain-containing protein 0.0035 0.0244 0.0343
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0029 0.0041 0.0026
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0289 0.9838 1
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0289 0.9838 1
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0029 0.0041 0.0026
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0091 0.2378 0.2378
Brugia malayi carbohydrate phosphorylase 0.0115 0.3259 0.4856
Loa Loa (eye worm) glycogen phosphorylase 0.0115 0.3259 0.4856
Brugia malayi Pre-SET motif family protein 0.0206 0.6696 1
Loa Loa (eye worm) hypothetical protein 0.0036 0.0271 0.0383
Entamoeba histolytica glycogen phosphorylase, putative 0.0115 0.3259 0.2721
Trichomonas vaginalis set domain proteins, putative 0.0234 0.777 0.7838
Schistosoma mansoni glycogen phosphorylase 0.005 0.08 0.0786
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0289 0.9838 1
Brugia malayi Pre-SET motif family protein 0.0029 0.0041 0.0039
Echinococcus granulosus p2X purinoceptor 4 0.0293 1 1
Schistosoma mansoni P2X receptor subunit 0.0293 1 1
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0227 0.7514 1
Trypanosoma brucei hypothetical protein, conserved 0.0036 0.0271 0.5
Schistosoma mansoni P2X receptor subunit 0.0293 1 1
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0036 0.0271 0.0383
Schistosoma mansoni jumonji domain containing protein 0.0075 0.1759 0.1746
Echinococcus multilocularis jumonji domain containing protein 0.004 0.0441 0.0427
Echinococcus multilocularis p2X purinoceptor 4 0.0293 1 1
Echinococcus granulosus histone lysine methyltransferase setb 0.0029 0.0041 0.0041
Brugia malayi Calcitonin receptor-like protein seb-1 0.0049 0.0788 0.1156
Schistosoma mansoni glycogen phosphorylase 0.0115 0.3259 0.3249
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0289 0.9838 1
Echinococcus granulosus beta LACTamase domain containing family member 0.0036 0.0271 0.0271
Trichomonas vaginalis glycogen phosphorylase, putative 0.0115 0.3259 0.3124
Echinococcus granulosus glycogen phosphorylase 0.0115 0.3259 0.3259
Echinococcus granulosus glycogen phosphorylase 0.0115 0.3259 0.3259
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0091 0.2378 0.2366
Brugia malayi latrophilin 2 splice variant baaae 0.0034 0.0199 0.0275
Loa Loa (eye worm) hypothetical protein 0.0049 0.0793 0.1164
Plasmodium vivax SET domain protein, putative 0.0029 0.0041 0.1018
Loa Loa (eye worm) hypothetical protein 0.0036 0.0271 0.0383
Loa Loa (eye worm) jmjC domain-containing protein 0.0059 0.1174 0.1735
Echinococcus multilocularis glycogen phosphorylase 0.0115 0.3259 0.3249
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0091 0.2378 0.2366
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0094 0.2491 0.2491
Onchocerca volvulus 0.0036 0.0271 0.033
Leishmania major hypothetical protein, conserved 0.0036 0.0271 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0091 0.2378 0.2366
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0029 0.0041 0.0026
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0289 0.9838 1
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0091 0.2378 0.3536
Onchocerca volvulus Glycogen phosphorylase homolog 0.0115 0.3259 0.4184
Loa Loa (eye worm) hypothetical protein 0.0029 0.0041 0.0039
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0206 0.6696 1
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0029 0.0041 0.1018
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0289 0.9838 1
Loa Loa (eye worm) beta-lactamase 0.0036 0.0271 0.0383
Loa Loa (eye worm) hypothetical protein 0.0036 0.0271 0.0383
Mycobacterium tuberculosis Probable glycogen phosphorylase GlgP 0.005 0.08 0.0731
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0289 0.9838 1
Onchocerca volvulus 0.0234 0.777 1
Echinococcus granulosus lysine specific demethylase 5A 0.0035 0.0244 0.0244
Schistosoma mansoni jumonji/arid domain-containing protein 0.0035 0.0244 0.0229
Echinococcus multilocularis glycogen phosphorylase 0.0115 0.3259 0.3249
Plasmodium vivax hypothetical protein, conserved 0.0036 0.0271 1
Schistosoma mansoni hypothetical protein 0.0034 0.0199 0.0184
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0036 0.0271 0.0383
Onchocerca volvulus 0.0029 0.0041 0.0034
Echinococcus granulosus jumonji domain containing protein 0.004 0.0441 0.0441
Loa Loa (eye worm) hypothetical protein 0.0049 0.0788 0.1156
Toxoplasma gondii ABC1 family protein 0.0036 0.0271 1
Loa Loa (eye worm) hypothetical protein 0.0036 0.0271 0.0383
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0029 0.0041 0.0026
Brugia malayi beta-lactamase 0.0036 0.0271 0.0383
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0289 0.9838 1
Echinococcus multilocularis Glycosyl transferase, family 35 0.0115 0.3259 0.3249
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0091 0.2378 0.2366
Echinococcus granulosus PHD finger protein rhinoceros 0.0029 0.0015 0.0015
Entamoeba histolytica glycogen phosphorylase, putative 0.0115 0.3259 0.2721
Mycobacterium ulcerans fructose-bisphosphate aldolase 0.0141 0.4257 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0049 0.0788 0.1156
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0029 0.0041 0.0026
Brugia malayi jmjC domain containing protein 0.0094 0.2491 0.3706
Trichomonas vaginalis glycogen phosphorylase, putative 0.0115 0.3259 0.3124
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0289 0.9838 1
Onchocerca volvulus 0.0036 0.0271 0.033
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0036 0.0271 0.0256
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0289 0.9838 1
Brugia malayi beta-lactamase family protein 0.0036 0.0271 0.0383
Brugia malayi jmjC domain containing protein 0.0035 0.0244 0.0343
Giardia lamblia Glycogen phosphorylase 0.0115 0.3259 0.3303

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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