Detailed information for compound 587743

Basic information

Technical information
  • TDR Targets ID: 587743
  • Name: (2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-(4-h ydroxyphenyl)propanoyl]amino]acetyl]amino]ace tyl]amino]-3-(4-bromophenyl)propanoyl]amino]- 4-methylsulfanyl-butanoic acid
  • MW: 652.557 | Formula: C27H34BrN5O7S
  • H donors: 7 H acceptors: 7 LogP: -0.66 Rotable bonds: 20
    Rule of 5 violations (Lipinski): 3
  • SMILES: CSCC[C@@H](C(=O)O)NC(=O)[C@H](Cc1ccc(cc1)Br)NC(=O)CNC(=O)CNC(=O)[C@H](Cc1ccc(cc1)O)N
  • InChi: 1S/C27H34BrN5O7S/c1-41-11-10-21(27(39)40)33-26(38)22(13-17-2-6-18(28)7-3-17)32-24(36)15-30-23(35)14-31-25(37)20(29)12-16-4-8-19(34)9-5-16/h2-9,20-22,34H,10-15,29H2,1H3,(H,30,35)(H,31,37)(H,32,36)(H,33,38)(H,39,40)/t20-,21-,22-/m0/s1
  • InChiKey: SWIXWMSIOZYRQM-FKBYEOEOSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • (2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)-1-oxopropyl]amino]-1-oxoethyl]amino]-1-oxoethyl]amino]-3-(4-bromophenyl)-1-oxopropyl]amino]-4-(methylthio)butanoic acid
  • (2S)-2-[[(2S)-2-[2-[2-[[(2S)-2-azanyl-3-(4-hydroxyphenyl)propanoyl]amino]ethanoylamino]ethanoylamino]-3-(4-bromophenyl)propanoyl]amino]-4-methylsulfanyl-butanoic acid
  • (2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-(4-bromophenyl)propanoyl]amino]-4-(methylthio)butyric acid
  • (2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-(4-bromophenyl)propanoyl]amino]-4-methylsulfanylbutanoic acid
  • enkephalin-Met, 4'-bromo-Phe(4)-
  • (2S)-2-[[(2S)-2-[2-[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]ethanoylamino]ethanoylamino]-3-(4-bromophenyl)propanoyl]amino]-4-methylsulfanyl-butanoic acid
  • 89705-57-7
  • 4-(4'-Bromo phe)-met-enkephalin
  • Enkephalin-met, 4'-bromophenylalanine(4)-
  • L-Methionine, N-(4-bromo-N-(N-(N-L-tyrosylglycyl)glycyl)-L-phenylalanyl)-
  • MEBP
  • Met-enkephalin, 4'-bromo-phe(4)-
  • Methionine-enkephalin, 4'-bromo-phe(4)-

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) TK/INSR protein kinase 0.0098 0.146 0.1453
Trichomonas vaginalis set domain proteins, putative 0.0231 0.4246 1
Brugia malayi beta-lactamase family protein 0.0043 0.0309 0.0298
Schistosoma mansoni tar DNA-binding protein 0.0189 0.336 0.3345
Echinococcus granulosus beta LACTamase domain containing family member 0.0043 0.0309 0.0309
Echinococcus granulosus carbonic anhydrase 0.0108 0.1681 0.1681
Schistosoma mansoni tyrosine kinase 0.0163 0.282 0.2803
Schistosoma mansoni tyrosine kinase 0.0159 0.2733 0.2716
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0035 0.0136 0.0136
Echinococcus multilocularis carbonic anhydrase 0.0108 0.1681 0.1662
Schistosoma mansoni hypothetical protein 0.0075 0.0974 0.0954
Loa Loa (eye worm) hypothetical protein 0.0043 0.0309 0.029
Brugia malayi beta-lactamase family protein 0.0043 0.0309 0.0298
Loa Loa (eye worm) hypothetical protein 0.0108 0.1681 0.1677
Loa Loa (eye worm) hypothetical protein 0.0075 0.0974 0.0963
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0045 0.0347 0.0337
Brugia malayi latrophilin 2 splice variant baaae 0.0075 0.0974 0.0991
Echinococcus multilocularis muscleblind protein 0.0154 0.2638 0.2621
Echinococcus multilocularis carbonic anhydrase 0.0108 0.1681 0.1662
Mycobacterium ulcerans aldehyde dehydrogenase 0.0059 0.0652 1
Schistosoma mansoni tar DNA-binding protein 0.0189 0.336 0.3345
Brugia malayi Protein kinase domain containing protein 0.0098 0.146 0.1496
Echinococcus granulosus intestinal type alkaline phosphatase 0.0317 0.6049 0.6049
Schistosoma mansoni hypothetical protein 0.0035 0.0136 0.0114
Brugia malayi beta-lactamase 0.0043 0.0309 0.0298
Schistosoma mansoni hypothetical protein 0.0035 0.0136 0.0114
Trypanosoma brucei carbonic anhydrase-like protein 0.0292 0.5521 1
Loa Loa (eye worm) hypothetical protein 0.0043 0.0309 0.029
Schistosoma mansoni tyrosine kinase 0.0098 0.146 0.1441
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0189 0.336 0.3374
Loa Loa (eye worm) hypothetical protein 0.0154 0.2638 0.2644
Echinococcus granulosus insulin receptor 0.0098 0.146 0.146
Schistosoma mansoni carbonic anhydrase-related 0.0108 0.1681 0.1662
Toxoplasma gondii hypothetical protein 0.0108 0.1681 1
Brugia malayi RNA recognition motif domain containing protein 0.0189 0.336 0.3473
Loa Loa (eye worm) hypothetical protein 0.0109 0.1697 0.1693
Echinococcus multilocularis alkaline phosphatase 0.0317 0.6049 0.604
Brugia malayi Raf kinase 0.0489 0.9632 1
Brugia malayi TAR-binding protein 0.0189 0.336 0.3473
Loa Loa (eye worm) hypothetical protein 0.0108 0.1681 0.1677
Echinococcus granulosus alkaline phosphatase intestinal gene 2 0.0317 0.6049 0.6049
Mycobacterium leprae Probable lipase LipE 0.0043 0.0309 0.5
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0035 0.0136 0.0114
Brugia malayi Putative carbonic anhydrase 5 precursor 0.0292 0.5521 0.5721
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0108 0.1681 0.1726
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0045 0.0347 0.0347
Schistosoma mansoni aldehyde dehydrogenase 0.0059 0.0652 0.0631
Loa Loa (eye worm) hypothetical protein 0.0108 0.1681 0.1677
Echinococcus multilocularis intestinal type alkaline phosphatase 1 0.0317 0.6049 0.604
Schistosoma mansoni tar DNA-binding protein 0.0189 0.336 0.3345
Brugia malayi Muscleblind-like protein 0.0154 0.2638 0.2721
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0108 0.1681 0.1726
Echinococcus multilocularis carbonic anhydrase II 0.0292 0.5521 0.551
Loa Loa (eye worm) carbonic anhydrase 3 0.0292 0.5521 0.5559
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0045 0.0347 0.0325
Loa Loa (eye worm) TAR-binding protein 0.0189 0.336 0.3374
Brugia malayi Latrophilin receptor protein 2 0.0035 0.0136 0.0118
Schistosoma mansoni tyrosine kinase 0.0163 0.282 0.2803
Schistosoma mansoni tyrosine kinase 0.0098 0.146 0.1441
Loa Loa (eye worm) TK/EGFR protein kinase 0.0301 0.5708 0.5749
Loa Loa (eye worm) hypothetical protein 0.0043 0.0309 0.029
Brugia malayi RNA binding protein 0.0189 0.336 0.3473
Echinococcus granulosus GPCR family 2 0.0035 0.0136 0.0136
Brugia malayi Calcitonin receptor-like protein seb-1 0.0109 0.1697 0.1743
Loa Loa (eye worm) hypothetical protein 0.0043 0.0309 0.029
Schistosoma mansoni carbonic anhydrase 0.0108 0.1681 0.1662
Echinococcus multilocularis carbonic anhydrase 0.0108 0.1681 0.1662
Echinococcus granulosus epidermal growth factor receptor 0.0301 0.5708 0.5708
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.0292 0.5521 0.551
Echinococcus granulosus alkaline phosphatase 0.0317 0.6049 0.6049
Echinococcus multilocularis epidermal growth factor receptor 0.0163 0.282 0.2803
Schistosoma mansoni tar DNA-binding protein 0.0189 0.336 0.3345
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0108 0.1681 0.1726
Schistosoma mansoni hypothetical protein 0.0035 0.0136 0.0114
Schistosoma mansoni tyrosine kinase 0.0159 0.2733 0.2716
Schistosoma mansoni serine/threonine protein kinase 0.0506 1 1
Loa Loa (eye worm) hypothetical protein 0.0043 0.0309 0.029
Mycobacterium ulcerans aldehyde dehydrogenase 0.0059 0.0652 1
Schistosoma mansoni tar DNA-binding protein 0.0189 0.336 0.3345
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0059 0.0652 0.0658
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.0347 0.0325
Toxoplasma gondii ABC1 family protein 0.0043 0.0309 0.1728
Schistosoma mansoni tyrosine kinase 0.0301 0.5708 0.5699
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0203 0.3659 0.3677
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.0347 0.0325
Loa Loa (eye worm) hypothetical protein 0.0043 0.0309 0.029
Echinococcus multilocularis raf serine:threonine protein kinase 0.0506 1 1
Echinococcus granulosus carbonic anhydrase II 0.0292 0.5521 0.5521
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0045 0.0347 0.0325
Schistosoma mansoni aldehyde dehydrogenase 0.0059 0.0652 0.0631
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0043 0.0309 0.0287
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0292 0.5521 0.5721
Echinococcus multilocularis GPCR, family 2 0.0035 0.0136 0.0114
Echinococcus multilocularis tar DNA binding protein 0.0189 0.336 0.3345
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.0347 0.0325
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0035 0.0136 0.0118
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0059 0.0652 0.0652
Loa Loa (eye worm) hypothetical protein 0.0154 0.2638 0.2644
Echinococcus multilocularis muscleblind protein 1 0.0154 0.2638 0.2621
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.0108 0.1681 0.1677
Onchocerca volvulus 0.0043 0.0309 0.0679
Echinococcus multilocularis beta LACTamase domain containing family member 0.0043 0.0309 0.0287
Onchocerca volvulus 0.0043 0.0309 0.0679
Echinococcus multilocularis 0.0092 0.1346 0.1327
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.0292 0.5521 1
Plasmodium falciparum carbonic anhydrase 0.0108 0.1681 0.5
Schistosoma mansoni hypothetical protein 0.0108 0.1681 0.1662
Onchocerca volvulus 0.0231 0.4246 1
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0045 0.0347 0.0328
Brugia malayi Furin-like cysteine rich region family protein 0.0301 0.5708 0.5917
Echinococcus granulosus tar DNA binding protein 0.0189 0.336 0.336
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0109 0.1697 0.1693
Loa Loa (eye worm) latrophilin receptor protein 2 0.0035 0.0136 0.0115
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0109 0.1697 0.1743
Loa Loa (eye worm) raf kinase 0.0502 0.9913 1
Mycobacterium leprae conserved hypothetical protein 0.0043 0.0309 0.5
Toxoplasma gondii aldehyde dehydrogenase 0.0059 0.0652 0.3797
Echinococcus multilocularis insulin growth factor 1 receptor beta 0.0098 0.146 0.1441
Echinococcus granulosus melanoma receptor tyrosine protein kinase 0.0163 0.282 0.282
Brugia malayi Carbonic anhydrase like protein 2 precursor 0.0108 0.1681 0.1726
Echinococcus multilocularis epidermal growth factor receptor 0.0301 0.5708 0.5699
Brugia malayi Pre-SET motif family protein 0.0203 0.3659 0.3785
Echinococcus multilocularis alkaline phosphatase, intestinal, gene 2 0.0317 0.6049 0.604
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0035 0.0136 0.0114
Schistosoma mansoni alkaline phosphatase 0.0317 0.6049 0.604
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0043 0.0309 0.0298
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0274 0.5136 1
Loa Loa (eye worm) RNA binding protein 0.0189 0.336 0.3374
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0059 0.0652 0.0711
Leishmania major carbonic anhydrase-like protein 0.0292 0.5521 1
Onchocerca volvulus 0.0043 0.0309 0.0679
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0045 0.0347 0.0347
Plasmodium vivax hypothetical protein, conserved 0.0043 0.0309 1
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0043 0.0309 0.029
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0043 0.0309 0.0287
Schistosoma mansoni tyrosine kinase 0.0159 0.2733 0.2716
Echinococcus granulosus muscleblind protein 0.0154 0.2638 0.2638
Schistosoma mansoni carbonic anhydrase-related 0.0108 0.1681 0.1662
Brugia malayi Carbonic anhydrase like protein 2 precursor 0.0108 0.1681 0.1726
Echinococcus granulosus insulin growth factor 1 receptor beta 0.0098 0.146 0.146
Echinococcus multilocularis insulin receptor 0.0098 0.146 0.1441
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0059 0.0652 0.0631
Loa Loa (eye worm) TKL/RAF/RAF protein kinase 0.0288 0.5431 0.5468
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0035 0.0136 0.0136
Mycobacterium ulcerans aldehyde dehydrogenase 0.0059 0.0652 1
Echinococcus granulosus histone lysine methyltransferase setb 0.0029 0.0022 0.0022
Echinococcus granulosus carbonic anhydrase 0.0108 0.1681 0.1681
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.0292 0.5521 0.5559
Schistosoma mansoni alkaline phosphatase 0.0317 0.6049 0.604
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.0292 0.5521 0.551
Loa Loa (eye worm) hypothetical protein 0.0035 0.0136 0.0115
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.0292 0.5521 1
Schistosoma mansoni carbonic anhydrase-related 0.0108 0.1681 0.1662
Echinococcus granulosus carbonic anhydrase 0.0108 0.1681 0.1681
Echinococcus granulosus intestinal type alkaline phosphatase 1 0.0317 0.6049 0.6049
Loa Loa (eye worm) beta-lactamase 0.0043 0.0309 0.029
Schistosoma mansoni hypothetical protein 0.0165 0.2861 0.2845
Echinococcus granulosus epidermal growth factor receptor 0.0163 0.282 0.282
Echinococcus multilocularis intestinal type alkaline phosphatase 0.0317 0.6049 0.604
Schistosoma mansoni hypothetical protein 0.0035 0.0136 0.0114

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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