Detailed information for compound 402714

Basic information

Technical information
  • TDR Targets ID: 402714
  • Name: (2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[ (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-met hylsulfanylbutanoyl]amino]-4-methylpentanoyl] amino]-4-methylpentanoyl]amino]propanoyl]amin o]-3-methylbutanoyl]amino]-4-methylpentanoyl] amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3- sulfanylpropanoyl]amino]-4-methylpentanoic ac id
  • MW: 1038.37 | Formula: C49H83N9O11S2
  • H donors: 11 H acceptors: 11 LogP: 3.02 Rotable bonds: 40
    Rule of 5 violations (Lipinski): 4
  • 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)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CC(C)C)CS)Cc1ccc(cc1)O)CC(C)C)C(C)C)C)CC(C)C)CC(C)C)N
  • InChi: 1S/C49H83N9O11S2/c1-25(2)19-34(53-44(63)35(20-26(3)4)52-42(61)33(50)17-18-71-12)43(62)51-30(11)41(60)58-40(29(9)10)48(67)55-36(21-27(5)6)45(64)54-37(23-31-13-15-32(59)16-14-31)46(65)57-39(24-70)47(66)56-38(49(68)69)22-28(7)8/h13-16,25-30,33-40,59,70H,17-24,50H2,1-12H3,(H,51,62)(H,52,61)(H,53,63)(H,54,64)(H,55,67)(H,56,66)(H,57,65)(H,58,60)(H,68,69)/t30-,33-,34-,35-,36-,37-,38-,39-,40-/m0/s1
  • InChiKey: WQXZVTQZHUQCQB-KYHHBYFOSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • (2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanyl-butanoyl]amino]-4-methyl-pentanoyl]amino]-4-methyl-pentanoyl]amino]propanoyl]amino]-3-methyl-butanoyl]amino]-4-methyl-pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-sulfanyl-propanoyl]amino]-4-methyl-pentanoic acid
  • (2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-(methylthio)-1-oxobutyl]amino]-4-methyl-1-oxopentyl]amino]-4-methyl-1-oxopentyl]amino]-1-oxopropyl]amino]-3-methyl-1-oxobutyl]amino]-4-methyl-1-oxopentyl]amino]-3-(4-hydroxyphenyl)-1-oxopropyl]amino]-3-mercapto-1-oxopropyl]amino]-4-methylpentanoic acid
  • (2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-azanyl-4-methylsulfanyl-butanoyl]amino]-4-methyl-pentanoyl]amino]-4-methyl-pentanoyl]amino]propanoyl]amino]-3-methyl-butanoyl]amino]-4-methyl-pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-sulfanyl-propanoyl]amino]-4-methyl-pentanoic acid
  • (2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-(methylthio)butanoyl]amino]-4-methyl-pentanoyl]amino]-4-methyl-pentanoyl]amino]propanoyl]amino]-3-methyl-butanoyl]amino]-4-methyl-pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-mercapto-propanoyl]amino]-4-methyl-valeric 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) NNMT/PNMT/TEMT family protein 0.3177 1 1
Echinococcus granulosus alpha 1A adrenergic receptor 0.0045 0 0.5
Echinococcus multilocularis serotonin receptor 0.0045 0 0.5
Schistosoma mansoni neuropeptide receptor 0.0045 0 0.5
Onchocerca volvulus Neuropeptide F receptor homolog 0.0045 0 0.5
Echinococcus granulosus rhodopsin orphan GPCR 0.0045 0 0.5
Onchocerca volvulus 0.0045 0 0.5
Echinococcus granulosus thyrotropin releasing hormone receptor 0.0045 0 0.5
Schistosoma mansoni peptide (allatostatin)-like receptor 0.0045 0 0.5
Schistosoma mansoni rhodopsin-like orphan GPCR 0.0045 0 0.5
Echinococcus multilocularis neuropeptide receptor 0.0045 0 0.5
Loa Loa (eye worm) MH2 domain-containing protein 0.0118 0.0234 0.0234
Onchocerca volvulus 0.0045 0 0.5
Echinococcus granulosus G protein coupled receptor 139 0.0045 0 0.5
Schistosoma mansoni biogenic amine receptor 0.0045 0 0.5
Echinococcus multilocularis g protein coupled receptor 0.0045 0 0.5
Echinococcus granulosus sex peptide receptor 0.0045 0 0.5
Schistosoma mansoni neuropeptide f receptor 76f 0.0045 0 0.5
Echinococcus granulosus tachykinin peptides receptor 99D 0.0045 0 0.5
Schistosoma mansoni amine GPCR 0.0045 0 0.5
Echinococcus multilocularis fmrfamide receptor 0.0045 0 0.5
Schistosoma mansoni rhodopsin-like orphan GPCR 0.0045 0 0.5
Schistosoma mansoni opsin-like receptor 0.0045 0 0.5
Echinococcus multilocularis g protein linked acetylcholine receptor gar 2a 0.0045 0 0.5
Loa Loa (eye worm) hypothetical protein 0.3177 1 1
Schistosoma mansoni biogenic amine (5HT) receptor 0.0045 0 0.5
Onchocerca volvulus 0.0045 0 0.5
Brugia malayi MH2 domain containing protein 0.0118 0.0234 0.0234
Schistosoma mansoni myosin xvIII 0.0045 0 0.5
Schistosoma mansoni amine GPCR 0.0045 0 0.5
Schistosoma mansoni biogenic amine (5HT) receptor 0.0045 0 0.5
Onchocerca volvulus 0.0045 0 0.5
Echinococcus granulosus neuropeptide s receptor 0.0045 0 0.5
Echinococcus granulosus 7TM GPCR rhodopsin 0.0045 0 0.5
Echinococcus multilocularis thyrotropin releasing hormone receptor 0.0045 0 0.5
Echinococcus granulosus g protein linked acetylcholine receptor gar 2a 0.0045 0 0.5
Echinococcus multilocularis peptide (allatostatin:somatostatin) 0.0045 0 0.5
Echinococcus granulosus tm gpcr rhodopsin 0.0045 0 0.5
Echinococcus multilocularis g protein linked acetylcholine receptor gar 2a 0.0045 0 0.5
Echinococcus granulosus g protein coupled receptor 0.0045 0 0.5
Onchocerca volvulus 0.0045 0 0.5
Echinococcus multilocularis G protein coupled 5 hydroxytryptamine receptor 0.0045 0 0.5
Echinococcus granulosus tm gpcr rhodopsin 0.0045 0 0.5
Schistosoma mansoni histamine-responsive GPCR (AAF21638) 0.0045 0 0.5
Echinococcus granulosus neuropeptides capa receptor 0.0045 0 0.5
Echinococcus multilocularis g protein coupled receptor 0.0045 0 0.5
Echinococcus multilocularis rhodopsin orphan GPCR 0.0045 0 0.5
Echinococcus multilocularis rhodopsin orphan GPCR 0.0045 0 0.5
Echinococcus granulosus neuropeptides capa receptor 0.0045 0 0.5
Echinococcus multilocularis neuropeptide receptor 0.0045 0 0.5
Echinococcus granulosus biogenic amine 5HT receptor 0.0045 0 0.5
Echinococcus multilocularis neuropeptides capa receptor 0.0045 0 0.5
Onchocerca volvulus 0.0045 0 0.5
Schistosoma mansoni adenoreceptor 0.0045 0 0.5
Loa Loa (eye worm) hypothetical protein 0.3177 1 1
Onchocerca volvulus 0.0045 0 0.5
Echinococcus multilocularis dro:myosuppressin receptor 0.0045 0 0.5
Echinococcus multilocularis serotonin receptor 0.0045 0 0.5
Onchocerca volvulus 0.0045 0 0.5
Schistosoma mansoni amine GPCR 0.0045 0 0.5
Echinococcus multilocularis biogenic amine (5HT) receptor 0.0045 0 0.5
Echinococcus multilocularis neuropeptide FF receptor 2 0.0045 0 0.5
Echinococcus multilocularis neuropeptide receptor A26 0.0045 0 0.5
Onchocerca volvulus 0.0045 0 0.5
Onchocerca volvulus 0.0045 0 0.5
Schistosoma mansoni peptide (FMRFamide/neurokinin-3)-like receptor 0.0045 0 0.5
Echinococcus multilocularis neuropeptides capa receptor 0.0045 0 0.5
Schistosoma mansoni muscarinic acetylcholine (GAR) receptor 0.0045 0 0.5
Echinococcus granulosus somatostatin receptor 0.0045 0 0.5
Echinococcus granulosus pyroglutamylated rfamide peptide receptor 0.0045 0 0.5
Echinococcus granulosus neuropeptide receptor 0.0045 0 0.5
Loa Loa (eye worm) transcription factor SMAD2 0.0118 0.0234 0.0234
Echinococcus granulosus rhodopsin orphan GPCR 0.0045 0 0.5
Schistosoma mansoni rhodopsin-like orphan GPCR 0.0045 0 0.5
Schistosoma mansoni hypothetical protein 0.0045 0 0.5
Echinococcus granulosus rhodopsin orphan GPCR 0.0045 0 0.5
Echinococcus multilocularis tm gpcr rhodopsin gpcr rhodopsin superfamily 0.0045 0 0.5
Echinococcus multilocularis neuropeptide Y receptor 0.0045 0 0.5
Schistosoma mansoni amine GPCR 0.0045 0 0.5
Echinococcus granulosus g-protein coupled receptor 0.0045 0 0.5
Schistosoma mansoni opsin-like receptor 0.0045 0 0.5
Echinococcus multilocularis g-protein coupled receptor 0.0045 0 0.5
Echinococcus multilocularis rhodopsin orphan GPCR 0.0045 0 0.5
Schistosoma mansoni rhodopsin-like orphan GPCR 0.0045 0 0.5
Echinococcus granulosus hypothetical protein 0.0045 0 0.5
Echinococcus multilocularis rhodopsin orphan GPCR 0.0045 0 0.5
Schistosoma mansoni ancient conserved domain protein 2 (cyclin m2) 0.0045 0 0.5
Echinococcus multilocularis rhodopsin orphan GPCR 0.0045 0 0.5
Echinococcus granulosus rhodopsin orphan GPCR 0.0045 0 0.5
Schistosoma mansoni biogenic amine receptor 0.0045 0 0.5
Echinococcus multilocularis g protein coupled receptor 0.0045 0 0.5
Echinococcus granulosus orexin receptor type 2 0.0045 0 0.5
Echinococcus granulosus G protein coupled 5 hydroxytryptamine receptor 0.0045 0 0.5
Echinococcus granulosus neuropeptide receptor 0.0045 0 0.5
Echinococcus granulosus rhodopsin orphan GPCR 0.0045 0 0.5
Schistosoma mansoni thyrotropin-releasing hormone receptor 0.0045 0 0.5
Schistosoma mansoni biogenic amine (dopamine) receptor 0.0045 0 0.5
Echinococcus granulosus rhodopsin orphan GPCR 0.0045 0 0.5
Schistosoma mansoni rhodopsin-like orphan GPCR 0.0045 0 0.5
Onchocerca volvulus 0.0045 0 0.5
Echinococcus granulosus fmrfamide receptor 0.0045 0 0.5
Echinococcus multilocularis rhodopsin orphan GPCR 0.0045 0 0.5
Echinococcus multilocularis G-protein coupled receptor, putative 0.0045 0 0.5
Echinococcus granulosus g protein coupled receptor 0.0045 0 0.5
Onchocerca volvulus 0.0045 0 0.5
Onchocerca volvulus 0.0045 0 0.5
Echinococcus multilocularis pyroglutamylated rfamide peptide receptor 0.0045 0 0.5
Onchocerca volvulus 0.0045 0 0.5
Echinococcus granulosus neuropeptide Y receptor 0.0045 0 0.5
Schistosoma mansoni hypothetical protein 0.0045 0 0.5
Echinococcus multilocularis rhodopsin orphan GPCR 0.0045 0 0.5
Echinococcus granulosus neuropeptide FF receptor 2 0.0045 0 0.5
Schistosoma mansoni neuropeptide receptor 0.0045 0 0.5
Onchocerca volvulus 0.0045 0 0.5
Echinococcus granulosus biogenic amine 5HT receptor 0.0045 0 0.5
Echinococcus multilocularis rhodopsin orphan GPCR 0.0045 0 0.5
Schistosoma mansoni hypothetical protein 0.0045 0 0.5
Schistosoma mansoni rhodopsin-like orphan GPCR 0.0045 0 0.5
Echinococcus multilocularis tm gpcr rhodopsin gpcr rhodopsin superfamily 0.0045 0 0.5
Schistosoma mansoni neuropeptide F-like receptor 0.0045 0 0.5
Echinococcus multilocularis tachykinin peptides receptor 99D 0.0045 0 0.5
Schistosoma mansoni hypothetical protein 0.0045 0 0.5
Echinococcus granulosus g protein coupled receptor 0.0045 0 0.5
Schistosoma mansoni biogenic amine (dopamine) receptor 0.0045 0 0.5
Echinococcus granulosus allatostatin A receptor 0.0045 0 0.5
Echinococcus multilocularis growth hormone secretagogue receptor type 1 0.0045 0 0.5
Echinococcus multilocularis tm gpcr rhodopsin gpcr rhodopsin superfamily 0.0045 0 0.5
Schistosoma mansoni amine GPCR 0.0045 0 0.5
Onchocerca volvulus Dopamine\/Ecdysteroid receptor homolog 0.0045 0 0.5
Echinococcus granulosus 7tm_1 domain containing protein 0.0045 0 0.5
Echinococcus granulosus growth hormone secretagogue receptor type 1 0.0045 0 0.5
Echinococcus multilocularis orexin receptor type 2 0.0045 0 0.5
Echinococcus granulosus rhodopsin orphan GPCR 0.0045 0 0.5
Schistosoma mansoni histamine h1 receptor 0.0045 0 0.5
Schistosoma mansoni biogenic amine (octopamine/dopamine) receptor 0.0045 0 0.5
Echinococcus granulosus neuropeptide Y receptor 0.0045 0 0.5
Schistosoma mansoni rhodopsin-like orphan GPCR 0.0045 0 0.5
Echinococcus multilocularis fmrfamide receptor 0.0045 0 0.5
Echinococcus granulosus serotonin receptor 0.0045 0 0.5
Echinococcus multilocularis alpha 1A adrenergic receptor 0.0045 0 0.5
Schistosoma mansoni peptide (FMRFamide/somatostatin)-like receptor 0.0045 0 0.5
Schistosoma mansoni alpha-1 adrenergic receptor 0.0045 0 0.5
Schistosoma mansoni rhodopsin-like orphan GPCR 0.0045 0 0.5
Schistosoma mansoni rhodopsin-like orphan GPCR 0.0045 0 0.5
Echinococcus multilocularis allatostatin A receptor 0.0045 0 0.5
Schistosoma mansoni peptide (allatostatin/somatostatin)-like receptor 0.0045 0 0.5
Echinococcus multilocularis neuropeptide Y receptor 0.0045 0 0.5
Echinococcus granulosus peptide allatostatin:somatostatin 0.0045 0 0.5
Schistosoma mansoni opsin-like receptor 0.0045 0 0.5
Echinococcus multilocularis neuropeptide s receptor 0.0045 0 0.5
Onchocerca volvulus 0.0045 0 0.5
Echinococcus multilocularis sex peptide receptor 0.0045 0 0.5
Schistosoma mansoni neuropeptide receptor 0.0045 0 0.5
Echinococcus multilocularis somatostatin receptor 0.0045 0 0.5
Schistosoma mansoni biogenic amine receptor 0.0045 0 0.5
Echinococcus multilocularis G protein coupled receptor 139 0.0045 0 0.5
Schistosoma mansoni peptide (FMRFamide/somatostatin)-like receptor 0.0045 0 0.5
Echinococcus granulosus tm gpcr rhodopsin 0.0045 0 0.5
Schistosoma mansoni biogenic amine (dopamine) receptor 0.0045 0 0.5
Schistosoma mansoni neuropeptide receptor 0.0045 0 0.5
Echinococcus granulosus neuropeptide receptor A26 0.0045 0 0.5
Schistosoma mansoni neuropeptide F-like receptor 0.0045 0 0.5
Echinococcus granulosus g protein linked acetylcholine receptor gar 2a 0.0045 0 0.5
Onchocerca volvulus 0.0045 0 0.5
Echinococcus multilocularis 7TM GPCR, rhodopsin 0.0045 0 0.5
Schistosoma mansoni growth hormone secretagogue receptor 0.0045 0 0.5
Echinococcus granulosus dro:myosuppressin receptor 0.0045 0 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 6.477 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) = 6.477 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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