Detailed information for compound 171715

Basic information

Technical information
  • TDR Targets ID: 171715
  • Name: benzyl N-[(2S)-1-[[(2S,3R,4R)-4-anilino-5-[[( 2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl] amino]-3-hydroxy-5-oxo-1-phenylpentan-2-yl]am ino]-3-methyl-1-oxobutan-2-yl]carbamate
  • MW: 721.884 | Formula: C42H51N5O6
  • H donors: 6 H acceptors: 5 LogP: 7.37 Rotable bonds: 23
    Rule of 5 violations (Lipinski): 3
  • SMILES: O=C(N[C@H](C(=O)N[C@H]([C@H]([C@H](C(=O)N[C@H](C(=O)NCc1ccccc1)C(C)C)Nc1ccccc1)O)Cc1ccccc1)C(C)C)OCc1ccccc1
  • InChi: 1S/C42H51N5O6/c1-28(2)35(39(49)43-26-31-19-11-6-12-20-31)46-41(51)37(44-33-23-15-8-16-24-33)38(48)34(25-30-17-9-5-10-18-30)45-40(50)36(29(3)4)47-42(52)53-27-32-21-13-7-14-22-32/h5-24,28-29,34-38,44,48H,25-27H2,1-4H3,(H,43,49)(H,45,50)(H,46,51)(H,47,52)/t34-,35-,36-,37+,38+/m0/s1
  • InChiKey: GMQZRGYLNOBSEZ-LOFFRUMASA-N  

Network

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Synonyms

  • benzyl N-[(1S)-1-[[(1S,2R,3R)-3-anilino-1-benzyl-4-[[(1S)-1-(benzylcarbamoyl)-2-methyl-propyl]amino]-2-hydroxy-4-oxo-butyl]carbamoyl]-2-methyl-propyl]carbamate
  • N-[(1S)-1-[[[(1S,2R,3R)-3-anilino-1-benzyl-4-[[(1S)-1-[(benzylamino)-oxomethyl]-2-methylpropyl]amino]-2-hydroxy-4-oxobutyl]amino]-oxomethyl]-2-methylpropyl]carbamic acid benzyl ester
  • phenylmethyl N-[(2S)-1-[[(2S,3R,4R)-3-hydroxy-5-[[(2S)-3-methyl-1-oxo-1-(phenylmethylamino)butan-2-yl]amino]-5-oxo-1-phenyl-4-phenylazanyl-pentan-2-yl]amino]-3-methyl-1-oxo-butan-2-yl]carbamate
  • N-[(1S)-1-[[(1S,2R,3R)-3-anilino-1-benzyl-4-[[(1S)-1-(benzylcarbamoyl)-2-methyl-propyl]amino]-2-hydroxy-4-keto-butyl]carbamoyl]-2-methyl-propyl]carbamic acid benzyl ester
  • phenylmethyl N-[(2S)-1-[[(2S,3R,4R)-3-hydroxy-5-[[(2S)-3-methyl-1-oxo-1-(phenylmethylamino)butan-2-yl]amino]-5-oxo-1-phenyl-4-(phenylamino)pentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
  • phenylmethyl N-[(1S)-1-[[(1S,2R,3R)-2-hydroxy-4-[[(1S)-2-methyl-1-(phenylmethylcarbamoyl)propyl]amino]-4-oxo-3-(phenylamino)-1-(phenylmethyl)butyl]carbamoyl]-2-methyl-propyl]carbamate
  • N-[(1S)-1-[[[(1S,2R,3R)-2-hydroxy-4-[[(1S)-2-methyl-1-[oxo-(phenylmethylamino)methyl]propyl]amino]-4-oxo-3-(phenylamino)-1-(phenylmethyl)butyl]amino]-oxomethyl]-2-methylpropyl]carbamic acid phenylmethyl ester
  • N-[(1S)-1-[[(1S,2R,3R)-1-(benzyl)-4-[[(1S)-1-(benzylcarbamoyl)-2-methyl-propyl]amino]-2-hydroxy-4-keto-3-(phenylamino)butyl]carbamoyl]-2-methyl-propyl]carbamic acid benzyl ester
  • phenylmethyl N-[(2S)-1-[[(2S,3R,4R)-3-hydroxy-5-[[(2S)-3-methyl-1-oxo-1-(phenylmethylamino)butan-2-yl]amino]-5-oxo-1-phenyl-4-(phenylamino)pentan-2-yl]amino]-3-methyl-1-oxo-butan-2-yl]carbamate
  • 161510-37-8
  • Statine deriv.
  • Val-Val-Sta, 5PhBuCOOH deriv.
  • Statine deriv. 8
  • (2R,3R,4S)-N-[2-(Phenylamino)-4-[[N-[(benzyloxy)carbonyl]valyl]amino]-3-hydroxy-5- phenylpentanoyl]valine benzylamide
  • AIDS-025155
  • AIDS025155
  • (2R,3R,4S)-N-(2-(Phenylamino)-4-((N-((benzyloxy)carbonyl)valyl)amino)-3-hydroxy-5-phenylpentanoyl)valine benzylamide

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
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 %
Entamoeba histolytica retroviral aspartyl protease domain-containing protein Human immunodeficiency virus type 1 protease   99 aa 103 aa 31.1 %
Candida albicans dethiobiotin synthetase Human immunodeficiency virus type 1 protease   99 aa 90 aa 22.2 %
Trypanosoma brucei variant surface glycoprotein (VSG), putative Human immunodeficiency virus type 1 protease   99 aa 80 aa 27.5 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Loa Loa (eye worm) SWIB/MDM2 domain-containing protein 0.1518 0.9903 1
Echinococcus granulosus Upstream activation factor subunit UAF30 0.1518 0.9903 1
Trypanosoma brucei Zn-finger in Ran binding protein and others/FYVE zinc finger, putative 0.054 0 0.5
Schistosoma mansoni hypothetical protein 0.1518 0.9903 0.9903
Trypanosoma cruzi Zn-finger in Ran binding protein and others, putative 0.054 0 0.5
Leishmania major hypothetical protein, conserved 0.054 0 0.5
Toxoplasma gondii DNA topoisomerase domain-containing protein 0.1518 0.9903 1
Trypanosoma brucei hypothetical protein, conserved 0.054 0 0.5
Trypanosoma cruzi WLM domain containing protein, putative 0.054 0 0.5
Trypanosoma brucei hypothetical protein, conserved 0.054 0 0.5
Brugia malayi brahma associated protein 60 kDa 0.1518 0.9903 1
Trypanosoma cruzi mitochondrial RNA binding complex 1 subunit, putative 0.054 0 0.5
Trypanosoma brucei mitochondrial RNA binding complex 1 subunit 0.054 0 0.5
Trypanosoma cruzi hypothetical protein, conserved 0.054 0 0.5
Trypanosoma cruzi hypothetical protein, conserved 0.054 0 0.5
Echinococcus multilocularis SWI:SNF matrix associated 0.1518 0.9903 1
Schistosoma mansoni hypothetical protein 0.1518 0.9903 0.9903
Echinococcus multilocularis SWI:SNF matrix associated 0.1518 0.9903 1
Leishmania major hypothetical protein, conserved 0.054 0 0.5
Plasmodium vivax hypothetical protein, conserved 0.1518 0.9903 0.5
Echinococcus granulosus SWI:SNF matrix associated 0.1518 0.9903 1
Trypanosoma cruzi mitochondrial RNA binding complex 1 subunit, putative 0.054 0 0.5
Plasmodium vivax SWIB/MDM2 domain-containing protein, putative 0.1518 0.9903 0.5
Echinococcus multilocularis Upstream activation factor subunit UAF30 0.1518 0.9903 1
Schistosoma mansoni brg-1 associated factor 0.1518 0.9903 0.9903
Trichomonas vaginalis conserved hypothetical protein 0.1518 0.9903 0.5
Plasmodium falciparum SWIB/MDM2 domain-containing protein 0.1518 0.9903 1
Trypanosoma cruzi Zn-finger in Ran binding protein and others/FYVE zinc finger, putative 0.054 0 0.5
Leishmania major hypothetical protein, conserved 0.054 0 0.5
Trypanosoma cruzi WLM domain containing protein, putative 0.054 0 0.5
Trypanosoma cruzi Zn-finger in Ran binding protein and others, putative 0.054 0 0.5
Leishmania major hypothetical protein, conserved 0.054 0 0.5
Echinococcus multilocularis SWI:SNF matrix associated 0.1518 0.9903 1
Onchocerca volvulus 0.1518 0.9903 1
Loa Loa (eye worm) brahma associated protein 0.1518 0.9903 1
Toxoplasma gondii SWIB/MDM2 domain-containing protein 0.1518 0.9903 1
Chlamydia trachomatis SWIB complex protein 0.1518 0.9903 0.5
Brugia malayi SWIB/MDM2 domain containing protein 0.1518 0.9903 1
Leishmania major hypothetical protein, conserved 0.054 0 0.5
Brugia malayi brahma associated protein 60 kDa 0.1518 0.9903 1
Schistosoma mansoni hypothetical protein 0.1518 0.9903 0.9903
Plasmodium falciparum SWIB/MDM2 domain-containing protein 0.1518 0.9903 1
Chlamydia trachomatis DNA topoisomerase I 0.1518 0.9903 0.5
Trypanosoma cruzi hypothetical protein, conserved 0.054 0 0.5

Activities

Activity type Activity value Assay description Source Reference
-Log Ki (binding) = -0.84 Inhibitory activity was determined against HIV type 1 protease ChEMBL. 8523405
IC50 (functional) = 1340 nM Antiviral activity by observing cytopathic effect induced by HIV-1 strain IIIB in de novo infected MT-4 cells ChEMBL. 7932531
Ki (binding) = -0.84 Inhibitory activity was determined against HIV type 1 protease ChEMBL. 8523405
Ki (binding) = 6.9 nM Inhibitory constant against HIV-1 protease ChEMBL. 7932531
Ki (binding) = 6.9 nM Inhibitory constant against HIV-1 protease ChEMBL. 7932531

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

2 literature references were collected for this gene.

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