Detailed information for compound 455400

Basic information

Technical information
  • TDR Targets ID: 455400
  • Name: (2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-(4-c arbamoylphenyl)propanoyl]amino]acetyl]amino]a cetyl]amino]-3-phenylpropanoyl]amino]-4-methy lsulfanylbutanoic acid
  • MW: 600.686 | Formula: C28H36N6O7S
  • H donors: 7 H acceptors: 7 LogP: -2.12 Rotable bonds: 21
    Rule of 5 violations (Lipinski): 3
  • SMILES: CSCC[C@@H](C(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@H](Cc1ccc(cc1)C(=O)N)N
  • InChi: 1S/C28H36N6O7S/c1-42-12-11-21(28(40)41)34-27(39)22(14-17-5-3-2-4-6-17)33-24(36)16-31-23(35)15-32-26(38)20(29)13-18-7-9-19(10-8-18)25(30)37/h2-10,20-22H,11-16,29H2,1H3,(H2,30,37)(H,31,35)(H,32,38)(H,33,36)(H,34,39)(H,40,41)/t20-,21-,22-/m0/s1
  • InChiKey: OOJZMMQHNUJUPF-FKBYEOEOSA-N  


Substructure search Similarity search

Network

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Synonyms

  • (2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-(4-carbamoylphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenyl-propanoyl]amino]-4-methylsulfanyl-butanoic acid
  • (2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-(4-carbamoylphenyl)-1-oxopropyl]amino]-1-oxoethyl]amino]-1-oxoethyl]amino]-1-oxo-3-phenylpropyl]amino]-4-(methylthio)butanoic acid
  • (2S)-2-[[(2S)-2-[2-[2-[[(2S)-3-(4-aminocarbonylphenyl)-2-azanyl-propanoyl]amino]ethanoylamino]ethanoylamino]-3-phenyl-propanoyl]amino]-4-methylsulfanyl-butanoic acid
  • (2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-(4-carbamoylphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenyl-propanoyl]amino]-4-(methylthio)butyric acid
  • (2S)-2-[[(2S)-2-[2-[2-[[(2S)-2-amino-3-(4-aminocarbonylphenyl)propanoyl]amino]ethanoylamino]ethanoylamino]-3-phenyl-propanoyl]amino]-4-methylsulfanyl-butanoic acid

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens opioid receptor, kappa 1 Starlite/ChEMBL References
Homo sapiens opioid receptor, mu 1 Starlite/ChEMBL References
Homo sapiens opioid receptor, delta 1 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus granulosus tm gpcr rhodopsin Get druggable targets OG5_139759 All targets in OG5_139759
Echinococcus multilocularis tm gpcr rhodopsin gpcr rhodopsin superfamily Get druggable targets OG5_139759 All targets in OG5_139759
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
Mycobacterium tuberculosis Possible alanine rich oxidoreductase 0.069 1 0.5
Mycobacterium tuberculosis Possible oxidoreductase 0.069 1 0.5
Wolbachia endosymbiont of Brugia malayi trans-2-enoyl-ACP reductase, FabK 0.069 1 0.5
Trichomonas vaginalis 2-nitropropane dioxygenase precursor, putative 0.069 1 0.5
Mycobacterium ulcerans 2-nitropropane dioxygenase 0.069 1 0.5
Echinococcus multilocularis tm gpcr rhodopsin gpcr rhodopsin superfamily 0.0634 0 0.5
Mycobacterium ulcerans hypothetical protein 0.069 1 0.5
Echinococcus granulosus tm gpcr rhodopsin 0.0634 0 0.5

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) = 5.2 nM Agonist activity at human cloned delta opioid receptor assessed as stimulation of [35S]GTPgammaS binding ChEMBL. 17350835
EC50 (functional) = 5.2 nM Agonist activity at human cloned delta opioid receptor assessed as stimulation of [35S]GTPgammaS binding ChEMBL. 17350835
EC50 (functional) = 140 nM Agonist activity at human cloned mu opioid receptor assessed as stimulation of [35S]GTPgammaS binding ChEMBL. 17350835
EC50 (functional) = 140 nM Agonist activity at human cloned mu opioid receptor assessed as stimulation of [35S]GTPgammaS binding ChEMBL. 17350835
Ki (binding) = 1.8 nM Displacement of [3H]diprenorphine from human cloned delta opioid receptor ChEMBL. 17350835
Ki (binding) = 1.8 nM Displacement of [3H]diprenorphine from human cloned delta opioid receptor ChEMBL. 17350835
Ki (binding) = 28 nM Displacement of [3H]diprenorphine from human cloned mu opioid receptor ChEMBL. 17350835
Ki (binding) = 28 nM Displacement of [3H]diprenorphine from human cloned mu opioid receptor ChEMBL. 17350835
Ki (binding) = 1030 nM Displacement of [3H]diprenorphine from human cloned kappa opioid receptor ChEMBL. 17350835
Ki (binding) = 1030 nM Displacement of [3H]diprenorphine from human cloned kappa opioid receptor ChEMBL. 17350835
Ratio Ki (binding) = 1.6 Selectivity for human cloned delta opioid receptor over human cloned mu opioid receptor ChEMBL. 17350835

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.