Detailed information for compound 275462

Basic information

Technical information
  • TDR Targets ID: 275462
  • Name: methyl (2S)-3-methyl-2-[[(2S)-3-methyl-2-[[(2 S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-methylpro pan-2-yl)oxycarbonylamino]propanoyl]amino]pro panoyl]amino]-3-phenylpropanoyl]amino]-3-phen ylpropanoyl]amino]butanethioyl]amino]butanoat e
  • MW: 782.989 | Formula: C40H58N6O8S
  • H donors: 5 H acceptors: 6 LogP: 6.13 Rotable bonds: 26
    Rule of 5 violations (Lipinski): 2
  • SMILES: COC(=O)[C@H](C(C)C)/N=C(/[C@H](C(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)OC(C)(C)C)C)C)Cc1ccccc1)Cc1ccccc1)\S
  • InChi: 1S/C40H58N6O8S/c1-23(2)31(37(55)46-32(24(3)4)38(51)53-10)45-36(50)30(22-28-19-15-12-16-20-28)44-35(49)29(21-27-17-13-11-14-18-27)43-34(48)25(5)41-33(47)26(6)42-39(52)54-40(7,8)9/h11-20,23-26,29-32H,21-22H2,1-10H3,(H,41,47)(H,42,52)(H,43,48)(H,44,49)(H,45,50)(H,46,55)/t25-,26-,29-,30-,31-,32-/m0/s1
  • InChiKey: ODVBQDZMRBBNQS-DUNHVNQZSA-N  


Substructure search Similarity search

Network

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Synonyms

  • methyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-(tert-butoxycarbonylamino)propanoyl]amino]propanoyl]amino]-3-phenyl-propanoyl]amino]-3-phenyl-propanoyl]amino]-3-methyl-butanethioyl]amino]-3-methyl-butanoate
  • (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[tert-butoxy(oxo)methyl]amino]-1-oxopropyl]amino]-1-oxopropyl]amino]-1-oxo-3-phenylpropyl]amino]-1-oxo-3-phenylpropyl]amino]-3-methyl-1-thioxobutyl]amino]-3-methylbutanoic acid methyl ester
  • methyl (2S)-3-methyl-2-[[(2S)-3-methyl-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]-3-phenyl-propanoyl]amino]-3-phenyl-propanoyl]amino]butanethioyl]amino]butanoate
  • (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-(tert-butoxycarbonylamino)propanoyl]amino]propanoyl]amino]-3-phenyl-propanoyl]amino]-3-phenyl-propanoyl]amino]-3-methyl-butanethioyl]amino]-3-methyl-butyric acid methyl ester
  • (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(tert-butoxy-oxomethyl)amino]-1-oxopropyl]amino]-1-oxopropyl]amino]-1-oxo-3-phenylpropyl]amino]-1-oxo-3-phenylpropyl]amino]-3-methyl-1-thioxobutyl]amino]-3-methylbutanoic acid methyl ester
  • (S)-2-[(S)-2-((S)-2-{(S)-2-[(S)-2-((S)-2-tert-Butoxycarbonylamino-propanoylamino)-propanoylamino]-3-phenyl-propanoylamino}-3-phenyl-propanoylamino)-3-methyl-butanethioylamino]-3-methyl-butyric acid methyl ester
  • AIDS-085176
  • AIDS085176

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Human immunodeficiency virus 1 Human immunodeficiency virus type 1 protease Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma mansoni intracisternal A-particle retropepsin (A02 family) Get druggable targets OG5_131408 All targets in OG5_131408
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Candida albicans dethiobiotin synthetase Human immunodeficiency virus type 1 protease   99 aa 90 aa 22.2 %
Entamoeba histolytica retroviral aspartyl protease domain-containing protein Human immunodeficiency virus type 1 protease   99 aa 103 aa 31.1 %
Trypanosoma brucei variant surface glycoprotein (VSG), putative Human immunodeficiency virus type 1 protease   99 aa 80 aa 27.5 %
Entamoeba histolytica retroviral aspartyl protease domain-containing protein Human immunodeficiency virus type 1 protease   99 aa 103 aa 31.1 %
Giardia lamblia DNA-directed RNA polymerase subunit D Human immunodeficiency virus type 1 protease   99 aa 90 aa 27.8 %
Mycobacterium leprae Hypothetical protein Human immunodeficiency virus type 1 protease   99 aa 86 aa 27.9 %
Echinococcus multilocularis Chromobox protein 3 Human immunodeficiency virus type 1 protease   99 aa 95 aa 28.4 %
Candida albicans dethiobiotin synthetase Human immunodeficiency virus type 1 protease   99 aa 90 aa 22.2 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni pyruvate dehydrogenase 0.066 0.3856 0.3637
Loa Loa (eye worm) hypothetical protein 0.066 0.3856 1
Trypanosoma brucei developmentally regulated phosphoprotein 0.066 0.3856 1
Brugia malayi kinase, mitochondrial precursor 0.066 0.3856 1
Schistosoma mansoni pyruvate dehydrogenase 0.0623 0.3596 0.3368
Leishmania major developmentally regulated phosphoprotein-like protein 0.066 0.3856 1
Schistosoma mansoni family A2 unassigned peptidase (A02 family) 0.0278 0.1148 0.0833
Toxoplasma gondii ATPase/histidine kinase/DNA gyrase B/HSP90 domain-containing protein 0.0268 0.1075 1
Trypanosoma cruzi developmentally regulated phosphoprotein, putative 0.066 0.3856 1
Schistosoma mansoni pyruvate dehydrogenase 0.0623 0.3596 0.3368
Echinococcus multilocularis Pyruvate dehydrogenase (lipoamide) kinase 0.066 0.3856 1
Echinococcus multilocularis Pyruvate dehydrogenase (lipoamide) kinase 0.066 0.3856 1
Echinococcus granulosus Pyruvate dehydrogenase lipoamide kinase 0.066 0.3856 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 4.5 uM Inhibitory activity against HIV-1 Protease was determined ChEMBL. 9871586
IC50 (binding) = 4.5 uM Inhibitory activity against HIV-1 Protease was determined ChEMBL. 9871586
Ki (binding) = 3.4 uM Binding affinity was evaluated for competitive inhibition of HIV-1 Protease ChEMBL. 9871586
Ki (binding) = 3.4 uM Binding affinity was evaluated for competitive inhibition of HIV-1 Protease ChEMBL. 9871586

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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