Detailed information for compound 402573

Basic information

Technical information
  • TDR Targets ID: 402573
  • Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[2 -[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpen tanoyl]amino]-4-methylpentanoyl]amino]-3-phen ylpropanoyl]amino]acetyl]amino]-3-(4-hydroxyp henyl)propanoyl]pyrrolidine-2-carbonyl]amino] -3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)p ropanoyl]amino]-3-methylbutanoic acid
  • MW: 1070.28 | Formula: C56H79N9O12
  • H donors: 11 H acceptors: 12 LogP: 3.51 Rotable bonds: 36
    Rule of 5 violations (Lipinski): 4
  • SMILES: CC(C[C@@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)Cc1ccc(cc1)O)C(C)C)Cc1ccc(cc1)O)Cc1ccccc1)NC(=O)[C@H](CC(C)C)N)C
  • InChi: 1S/C56H79N9O12/c1-31(2)25-40(57)49(69)60-41(26-32(3)4)51(71)61-42(27-35-13-10-9-11-14-35)50(70)58-30-46(68)59-44(29-37-18-22-39(67)23-19-37)55(75)65-24-12-15-45(65)53(73)63-47(33(5)6)54(74)62-43(28-36-16-20-38(66)21-17-36)52(72)64-48(34(7)8)56(76)77/h9-11,13-14,16-23,31-34,40-45,47-48,66-67H,12,15,24-30,57H2,1-8H3,(H,58,70)(H,59,68)(H,60,69)(H,61,71)(H,62,74)(H,63,73)(H,64,72)(H,76,77)/t40-,41-,42-,43-,44-,45-,47-,48-/m0/s1
  • InChiKey: BUTXAHWFQUYLDT-JAOFDYSYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methyl-pentanoyl]amino]-4-methyl-pentanoyl]amino]-3-phenyl-propanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-methyl-butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methyl-butanoic acid
  • (2S)-2-[[(2S)-2-[[(2S)-2-[[[(2S)-1-[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methyl-1-oxopentyl]amino]-4-methyl-1-oxopentyl]amino]-1-oxo-3-phenylpropyl]amino]-1-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropyl]-2-pyrrolidinyl]-oxomethyl]amino]-3-methyl-1-oxobutyl]amino]-3-(4-hydroxyphenyl)-1-oxopropyl]amino]-3-methylbutanoic acid
  • (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-azanyl-4-methyl-pentanoyl]amino]-4-methyl-pentanoyl]amino]-3-phenyl-propanoyl]amino]ethanoylamino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl]carbonylamino]-3-methyl-butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methyl-butanoic acid
  • (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methyl-pentanoyl]amino]-4-methyl-pentanoyl]amino]-3-phenyl-propanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]prolyl]amino]-3-methyl-butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methyl-butyric acid
  • leucyl-leucyl-phenylalanyl-glycyl-tyrosyl-prolyl-valyl-tyrosyl-valine
  • (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methyl-pentanoyl]amino]-4-methyl-pentanoyl]amino]-3-phenyl-propanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-methyl-butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methyl-butyric acid
  • (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methyl-pentanoyl]amino]-4-methyl-pentanoyl]amino]-3-phenyl-propanoyl]amino]ethanoylamino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl]carbonylamino]-3-methyl-butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methyl-butanoic acid

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens major histocompatibility complex, class I, A Starlite/ChEMBL References

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) hypothetical protein 0.032 0.1096 0.1096
Entamoeba histolytica fructokinase, putative 0.032 0.1096 0.5
Mycobacterium ulcerans carbohydrate kinase CbhK 0.032 0.1096 0.5
Giardia lamblia Ribokinase 0.032 0.1096 0.5
Trichomonas vaginalis ribokinase, putative 0.032 0.1096 0.5
Loa Loa (eye worm) hypothetical protein 0.003 0.0057 0.0057
Trypanosoma brucei adenosine kinase, putative 0.2811 1 1
Trichomonas vaginalis ribokinase, putative 0.032 0.1096 0.5
Mycobacterium tuberculosis Adenosine kinase 0.032 0.1096 0.5
Echinococcus granulosus pseudouridine metabolizing bifunctional protein 0.032 0.1096 0.1096
Loa Loa (eye worm) hypothetical protein 0.0044 0.0107 0.0107
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0044 0.0107 0.0107
Loa Loa (eye worm) hypothetical protein 0.032 0.1096 0.1096
Brugia malayi photoreceptor-specific nuclear receptor 0.0215 0.072 0.072
Mycobacterium tuberculosis Ribokinase RbsK 0.032 0.1096 0.5
Trichomonas vaginalis ribokinase, putative 0.032 0.1096 0.5
Echinococcus multilocularis pseudouridine metabolizing bifunctional protein 0.032 0.1096 0.1096
Trypanosoma cruzi adenosine kinase, putative 0.2811 1 1
Schistosoma mansoni ribokinase 0.032 0.1096 0.1096
Leishmania major adenosine kinase, putative 0.2811 1 1
Entamoeba histolytica Hypothetical protein T24C12.3, putative 0.032 0.1096 0.5
Mycobacterium leprae Probable adenosine kinase adk 0.032 0.1096 0.5
Mycobacterium tuberculosis 6-phosphofructokinase PfkB (phosphohexokinase) (phosphofructokinase) 0.032 0.1096 0.5
Mycobacterium ulcerans fructokinase, PfkB 0.032 0.1096 0.5
Echinococcus granulosus adenosine kinase 0.2811 1 1
Brugia malayi Ribokinase 0.032 0.1096 0.1096
Echinococcus multilocularis ribokinase 0.032 0.1096 0.1096
Onchocerca volvulus 0.2491 0.8855 1
Echinococcus multilocularis adenosine kinase 0.2811 1 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.0044 0.0107 0.0107
Entamoeba histolytica kinase, PfkB family 0.032 0.1096 0.5
Entamoeba histolytica ribokinase, putative 0.032 0.1096 0.5
Brugia malayi hypothetical protein 0.032 0.1096 0.1096
Echinococcus granulosus ribokinase 0.032 0.1096 0.1096
Schistosoma mansoni hypothetical protein 0.003 0.0057 0.0057
Loa Loa (eye worm) hypothetical protein 0.2811 1 1
Trypanosoma brucei adenosine kinase, putative 0.2811 1 1
Toxoplasma gondii kinase, pfkB family protein 0.2811 1 1
Trypanosoma cruzi adenosine kinase, putative 0.2811 1 1
Brugia malayi latrophilin 2 splice variant baaae 0.003 0.0057 0.0057
Schistosoma mansoni adenosine kinase 0.2811 1 1
Entamoeba histolytica tagatose-6-phosphate kinase, putative 0.032 0.1096 0.5
Loa Loa (eye worm) hypothetical protein 0.0215 0.072 0.072
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0044 0.0107 0.0107
Trichomonas vaginalis conserved hypothetical protein 0.032 0.1096 0.5
Schistosoma mansoni adenosine kinase 0.2811 1 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 7.886 MHC class I HLA-A*0201 binding affinity assayed by based inhibition of binding of a radiolabeled standard peptide (FLPSDYFPSV) ChEMBL. 11606121
Log IC50 (binding) = 7.886 MHC class I HLA-A*0201 binding affinity assayed by based inhibition of binding of a radiolabeled standard peptide (FLPSDYFPSV) ChEMBL. 11606121

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

1 literature reference was collected for this gene.

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