Detailed information for compound 588764

Basic information

Technical information
  • TDR Targets ID: 588764
  • Name: (3S)-4-amino-3-[[2-[[(2S)-2-[[2-[[(2S)-2-[[(2 S)-2-(benzyloxycarbonylamino)-3-(4-sulfooxyph enyl)propanoyl]amino]-4-methylsulfanyl-butano yl]amino]acetyl]amino]-3-(1H-indol-3-yl)propa noyl]amino]-4-methylsulfanyl-butanoyl]amino]- 4-oxo-butanoic acid
  • MW: 1015.14 | Formula: C44H54N8O14S3
  • H donors: 10 H acceptors: 12 LogP: 1.88 Rotable bonds: 35
    Rule of 5 violations (Lipinski): 4
  • SMILES: CSCC[C@@H](C(=O)NCC(=O)N[C@H](C(=O)NC(C(=O)N[C@H](C(=O)N)CC(=O)O)CCSC)Cc1c[nH]c2c1cccc2)NC(=O)[C@H](Cc1ccc(cc1)OS(=O)(=O)O)NC(=O)OCc1ccccc1
  • InChi: 1S/C44H54N8O14S3/c1-67-18-16-32(49-42(59)35(52-44(61)65-25-27-8-4-3-5-9-27)20-26-12-14-29(15-13-26)66-69(62,63)64)40(57)47-24-37(53)48-36(21-28-23-46-31-11-7-6-10-30(28)31)43(60)50-33(17-19-68-2)41(58)51-34(39(45)56)22-38(54)55/h3-15,23,32-36,46H,16-22,24-25H2,1-2H3,(H2,45,56)(H,47,57)(H,48,53)(H,49,59)(H,50,60)(H,51,58)(H,52,61)(H,54,55)(H,62,63,64)/t32-,33?,34-,35-,36-/m0/s1
  • InChiKey: KPQFTSAITJUUQC-PXKRUONZSA-N  


Substructure search Similarity search

Network

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Synonyms

  • (3S)-4-amino-3-[[2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-(benzyloxycarbonylamino)-1-oxo-3-(4-sulfooxyphenyl)propyl]amino]-4-(methylthio)-1-oxobutyl]amino]-1-oxoethyl]amino]-3-(1H-indol-3-yl)-1-oxopropyl]amino]-4-(methylthio)-1-oxobutyl]amino]-4-oxobutanoic acid
  • (3S)-4-azanyl-3-[[2-[[(2S)-3-(1H-indol-3-yl)-2-[2-[[(2S)-4-methylsulfanyl-2-[[(2S)-2-(phenylmethoxycarbonylamino)-3-(4-sulfooxyphenyl)propanoyl]amino]butanoyl]amino]ethanoylamino]propanoyl]amino]-4-methylsulfanyl-butanoyl]amino]-4-oxo-butanoic acid
  • (3S)-4-amino-3-[[2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-(benzyloxycarbonylamino)-3-(4-sulfoxyphenyl)propanoyl]amino]-4-(methylthio)butanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-(methylthio)butanoyl]amino]-4-keto-butyric acid
  • (3S)-4-amino-3-[[2-[[(2S)-3-(1H-indol-3-yl)-2-[[2-[[(2S)-4-methylsulfanyl-2-[[(2S)-2-(phenylmethoxycarbonylamino)-3-(4-sulfooxyphenyl)propanoyl]amino]butanoyl]amino]acetyl]amino]propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoic acid
  • cholecystokinin (27-32) amide, benzoyloxycarbonyl-
  • (3S)-4-amino-3-[[2-[[(2S)-3-(1H-indol-3-yl)-2-[[2-[[(2S)-4-methylsulfanyl-2-[[(2S)-2-(phenylmethoxycarbonylamino)-3-(4-sulfooxyphenyl)propanoyl]amino]butanoyl]amino]acetyl]amino]propanoyl]amino]-4-methylsulfanyl-butanoyl]amino]-4-oxo-butanoic acid
  • (3S)-4-amino-3-[[2-[[(2S)-3-(1H-indol-3-yl)-2-[[2-[[(2S)-4-(methylthio)-1-oxo-2-[[(2S)-1-oxo-2-[[oxo-(phenylmethoxy)methyl]amino]-3-(4-sulfooxyphenyl)propyl]amino]butyl]amino]-1-oxoethyl]amino]-1-oxopropyl]amino]-4-(methylthio)-1-oxobutyl]amino]-4-oxobutanoic acid
  • (3S)-4-amino-3-[[2-[[(2S)-3-(1H-indol-3-yl)-2-[2-[[(2S)-4-methylsulfanyl-2-[[(2S)-2-(phenylmethoxycarbonylamino)-3-(4-sulfooxyphenyl)propanoyl]amino]butanoyl]amino]ethanoylamino]propanoyl]amino]-4-methylsulfanyl-butanoyl]amino]-4-oxo-butanoic acid
  • 92773-91-6
  • Cbz-cck (27-32)-NH2
  • L-alpha-Asparagine, N2-(N-(N-(N-(N-(N-((phenylmethoxy)carbonyl)-O-sulfo-L-tyrosyl)-L-methionyl)glycyl)-L-tryptophyl)-L-methionyl)-

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
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0019 0.1031 0.1031
Brugia malayi exodeoxyribonuclease III family protein 0.0019 0.1031 0.1031
Echinococcus granulosus muscleblind protein 0.0151 1 1
Onchocerca volvulus Putative neutral sphingomyelinase 0.0004 0 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0046 0.2881 0.7044
Schistosoma mansoni ap endonuclease 0.0019 0.1031 0.2521
Loa Loa (eye worm) hypothetical protein 0.0151 1 1
Loa Loa (eye worm) RNA binding protein 0.0064 0.409 0.409
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0061 0.391 1
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.0019 0.1031 1
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.0019 0.1031 1
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.0019 0.1031 1
Schistosoma mansoni aldehyde dehydrogenase 0.0061 0.391 0.9559
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0019 0.1031 1
Brugia malayi RNA binding protein 0.0064 0.409 0.409
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0046 0.2881 0.7044
Schistosoma mansoni tar DNA-binding protein 0.0064 0.409 1
Onchocerca volvulus 0.0004 0 0.5
Entamoeba histolytica exodeoxyribonuclease III, putative 0.0019 0.1031 1
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0046 0.2881 0.2881
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0019 0.1031 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0046 0.2881 0.2881
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0019 0.1031 0.5
Echinococcus granulosus tar DNA binding protein 0.0064 0.409 0.409
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0046 0.2881 0.7044
Echinococcus multilocularis muscleblind protein 1 0.0151 1 1
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 0.0019 0.1031 0.2637
Schistosoma mansoni tar DNA-binding protein 0.0064 0.409 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0046 0.2881 0.2881
Mycobacterium ulcerans aldehyde dehydrogenase 0.0061 0.391 1
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0061 0.391 0.391
Mycobacterium ulcerans aldehyde dehydrogenase 0.0061 0.391 1
Schistosoma mansoni tar DNA-binding protein 0.0064 0.409 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0046 0.2881 0.2881
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0046 0.2881 0.2881
Toxoplasma gondii exonuclease III APE 0.0019 0.1031 0.2637
Schistosoma mansoni tar DNA-binding protein 0.0064 0.409 1
Schistosoma mansoni ap endonuclease 0.0019 0.1031 0.2521
Brugia malayi RNA recognition motif domain containing protein 0.0064 0.409 0.409
Brugia malayi TAR-binding protein 0.0064 0.409 0.409
Onchocerca volvulus 0.0004 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0151 1 1
Treponema pallidum exodeoxyribonuclease (exoA) 0.0019 0.1031 1
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0046 0.2881 0.2881
Trichomonas vaginalis ap endonuclease, putative 0.0019 0.1031 1
Echinococcus multilocularis tar DNA binding protein 0.0064 0.409 0.409
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0064 0.409 0.409
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.0019 0.1031 0.1031
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.0019 0.1031 0.1031
Echinococcus multilocularis muscleblind protein 0.0151 1 1
Mycobacterium ulcerans aldehyde dehydrogenase 0.0061 0.391 1
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.0019 0.1031 0.2637
Trichomonas vaginalis ap endonuclease, putative 0.0019 0.1031 1
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0061 0.391 1
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.0019 0.1031 1
Toxoplasma gondii aldehyde dehydrogenase 0.0061 0.391 1
Loa Loa (eye worm) TAR-binding protein 0.0064 0.409 0.409
Schistosoma mansoni aldehyde dehydrogenase 0.0061 0.391 0.9559
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0061 0.391 0.391
Schistosoma mansoni tar DNA-binding protein 0.0064 0.409 1

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.
 
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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