Detailed information for compound 1189156

Basic information

Technical information
  • TDR Targets ID: 1189156
  • Name: (3S)-3-[[(2S)-2-acetamido-4-hydroxy-4-oxobuta noyl]amino]-4-[[(2S,3S)-1-[[(2S)-1-[(2S)-2-[[ (2S)-1,3-dihydroxy-1-oxopropan-2-yl]carbamoyl ]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]am ino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobu tanoic acid
  • MW: 686.708 | Formula: C29H46N6O13
  • H donors: 9 H acceptors: 13 LogP: -1.93 Rotable bonds: 25
    Rule of 5 violations (Lipinski): 4
  • SMILES: CC[C@@H]([C@@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)O)CO)C(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)C)CC(=O)O)CC(=O)O)C
  • InChi: 1S/C29H46N6O13/c1-6-14(4)23(34-25(43)17(11-21(40)41)31-24(42)16(10-20(38)39)30-15(5)37)27(45)33-22(13(2)3)28(46)35-9-7-8-19(35)26(44)32-18(12-36)29(47)48/h13-14,16-19,22-23,36H,6-12H2,1-5H3,(H,30,37)(H,31,42)(H,32,44)(H,33,45)(H,34,43)(H,38,39)(H,40,41)(H,47,48)/t14-,16-,17-,18-,19-,22-,23-/m0/s1
  • InChiKey: VYXYPPMQOCRSLO-XMTZKCFKSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • (3S)-3-[[(2S)-2-acetamido-4-hydroxy-4-oxo-butanoyl]amino]-4-[[(1S,2S)-1-[[(1S)-1-[(2S)-2-[[(1S)-2-hydroxy-1-(hydroxymethyl)-2-oxo-ethyl]carbamoyl]pyrrolidine-1-carbonyl]-2-methyl-propyl]carbamoyl]-2-methyl-butyl]amino]-4-oxo-butanoic acid
  • (3S)-3-[[(2S)-2-acetamido-4-hydroxy-1,4-dioxobutyl]amino]-4-[[(1S,2S)-1-[[[(1S)-1-[[(2S)-2-[[[(1S)-2-hydroxy-1-(hydroxymethyl)-2-oxoethyl]amino]-oxomethyl]-1-pyrrolidinyl]-oxomethyl]-2-methylpropyl]amino]-oxomethyl]-2-methylbutyl]amino]-4-oxobutanoic acid
  • (3S)-3-[[(2S)-2-acetamido-4-hydroxy-4-keto-butanoyl]amino]-4-[[(1S,2S)-1-[[(1S)-1-[(2S)-2-[[(1S)-2-hydroxy-2-keto-1-methylol-ethyl]carbamoyl]pyrrolidine-1-carbonyl]-2-methyl-propyl]carbamoyl]-2-methyl-butyl]amino]-4-keto-butyric acid
  • (3S)-3-[[(2S)-2-acetamido-4-hydroxy-4-oxo-butanoyl]amino]-4-[[(2S,3S)-1-[[(2S)-1-[(2S)-2-[[(2S)-1,3-dihydroxy-1-oxo-propan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxo-butan-2-yl]amino]-3-methyl-1-oxo-pentan-2-yl]amino]-4-oxo-butanoic acid
  • AIDS121562
  • Ac-Asp-Asp-Ile-Val-Pro-Ser-OH
  • AIDS-121562

Targets

Known targets for this compound

No curated genes were found associated with this compound

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
Echinococcus multilocularis ecdysone induced protein 78C 0.0251 0.2714 0.2227
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0251 0.2714 0.2714
Mycobacterium leprae PROBABLE 6-PHOSPHOFRUCTOKINASE PFKA (PHOSPHOHEXOKINASE) (PHOSPHOFRUCTOKINASE) 0.0115 0.0626 0.5
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0251 0.2714 0.2227
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0251 0.2714 1
Loa Loa (eye worm) hypothetical protein 0.0251 0.2714 1
Schistosoma mansoni nuclear receptor 0.0119 0.0685 0.0685
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0251 0.2714 1
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0251 0.2714 0.2227
Brugia malayi orphan nuclear receptor NR2E1 0.0119 0.0685 0.2524
Schistosoma mansoni hepatocyte nuclear factor 4-alpha (hnf-4-alpha) 0.0119 0.0685 0.0685
Brugia malayi nuclear hormone receptor 0.0251 0.2714 1
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0251 0.2714 1
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0251 0.2714 1
Echinococcus granulosus ecdysone induced protein 78C 0.0251 0.2714 0.2227
Brugia malayi nuclear receptor RXR 0.0133 0.0902 0.3325
Loa Loa (eye worm) hypothetical protein 0.0119 0.0685 0.2524
Brugia malayi Nuclear hormone receptor E75 0.0119 0.0685 0.2524
Entamoeba histolytica phosphofructokinase, putative 0.0115 0.0626 0.5
Brugia malayi hypothetical protein 0.0119 0.0685 0.2524
Schistosoma mansoni coup transcription factor 0.0251 0.2714 0.2714
Echinococcus granulosus Nuclear hormone receptor HR96 0.0119 0.0685 0.0063
Schistosoma mansoni ecdysone-induced protein 78c (dr-78) 0.0133 0.0902 0.0902
Brugia malayi nuclear hormone receptor 0.0119 0.0685 0.2524
Loa Loa (eye worm) hypothetical protein 0.0133 0.0902 0.3325
Onchocerca volvulus Bile acid receptor homolog 0.0251 0.2714 1
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0251 0.2714 0.2227
Loa Loa (eye worm) nuclear receptor nhr-7B 0.0119 0.0685 0.2524
Loa Loa (eye worm) hypothetical protein 0.0133 0.0902 0.3325
Trypanosoma cruzi ATP-dependent 6-phosphofructokinase, glycosomal 0.0115 0.0626 0.5
Loa Loa (eye worm) hypothetical protein 0.0251 0.2714 1
Loa Loa (eye worm) hypothetical protein 0.0251 0.2714 1
Loa Loa (eye worm) steroid hormone receptor 0.0251 0.2714 1
Loa Loa (eye worm) phosphofructokinase 0.0115 0.0626 0.2307
Trichomonas vaginalis phosphofructokinase, putative 0.0115 0.0626 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0251 0.2714 1
Loa Loa (eye worm) nuclear receptor NHR-67 0.0119 0.0685 0.2524
Schistosoma mansoni nuclear hormone receptor 0.0119 0.0685 0.0685
Schistosoma mansoni microtubule-associated protein tau 0.0728 1 1
Loa Loa (eye worm) hypothetical protein 0.0119 0.0685 0.2524
Schistosoma mansoni nuclear hormone receptor 0.0251 0.2714 0.2714
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0251 0.2714 1
Trypanosoma brucei ATP-dependent 6-phosphofructokinase, glycosomal 0.0115 0.0626 0.5
Schistosoma mansoni retinoic acid receptor RXR 0.0251 0.2714 0.2714
Loa Loa (eye worm) hypothetical protein 0.0119 0.0685 0.2524
Schistosoma mansoni RAR-like nuclear receptor 0.0251 0.2714 0.2714
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0251 0.2714 1
Brugia malayi nuclear hormone receptor family member nhr-6 0.0119 0.0685 0.2524
Echinococcus granulosus nuclear receptor nhr 48 0.0119 0.0685 0.0063
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0251 0.2714 0.2227
Loa Loa (eye worm) hypothetical protein 0.0133 0.0902 0.3325
Entamoeba histolytica phosphofructokinase, putative 0.0115 0.0626 0.5
Brugia malayi Steroid receptor seven-up type 2 0.0251 0.2714 1
Loa Loa (eye worm) nuclear hormone receptor 0.0119 0.0685 0.2524
Brugia malayi Nuclear hormone receptor E75 0.0119 0.0685 0.2524
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0251 0.2714 1
Echinococcus multilocularis Nuclear hormone receptor HR96 0.0119 0.0685 0.0063
Loa Loa (eye worm) hypothetical protein 0.0251 0.2714 1
Schistosoma mansoni thyroid hormone receptor 0.0251 0.2714 0.2714
Mycobacterium tuberculosis Probable 6-phosphofructokinase PfkA (phosphohexokinase) (phosphofructokinase) 0.0115 0.0626 0.5
Trichomonas vaginalis phosphofructokinase, putative 0.0115 0.0626 0.5
Trichomonas vaginalis phosphofructokinase, putative 0.0115 0.0626 0.5
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0251 0.2714 0.2227
Loa Loa (eye worm) hypothetical protein 0.0251 0.2714 1
Loa Loa (eye worm) hypothetical protein 0.0251 0.2714 1
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0133 0.0902 0.0902
Loa Loa (eye worm) hypothetical protein 0.0119 0.0685 0.2524
Schistosoma mansoni 6-phosphofructokinase 0.0115 0.0626 0.0626
Brugia malayi ecdysone receptor 0.0119 0.0685 0.2524
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0251 0.2714 0.2227
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0251 0.2714 1
Schistosoma mansoni steroid hormone receptor ad4bp 0.0251 0.2714 0.2714
Onchocerca volvulus Protein ultraspiracle homolog 0.0251 0.2714 1
Echinococcus multilocularis Nuclear hormone receptor HR96 0.0119 0.0685 0.0063
Loa Loa (eye worm) 6-phosphofructokinase 0.0115 0.0626 0.2307
Echinococcus multilocularis thyroid hormone receptor alpha 0.0251 0.2714 0.2227
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0251 0.2714 0.2227
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0251 0.2714 0.2714
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0251 0.2714 1
Loa Loa (eye worm) nuclear hormone receptor-like 1 0.0133 0.0902 0.3325
Loa Loa (eye worm) hypothetical protein 0.0119 0.0685 0.2524
Loa Loa (eye worm) hypothetical protein 0.0251 0.2713 0.9997
Brugia malayi 6-phosphofructokinase 0.0115 0.0626 0.2307
Schistosoma mansoni nuclear hormone receptor superfamily protein-related 0.0119 0.0685 0.0685
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0108 0.0521 0.1921
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0251 0.2714 1
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0251 0.2714 1
Loa Loa (eye worm) hypothetical protein 0.0119 0.0685 0.2524
Treponema pallidum diphosphate--fructose-6-phosphate 1-phosphotransferase 0.0115 0.0626 0.5
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0251 0.2714 0.2714
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0251 0.2714 1
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0251 0.2714 0.2227
Loa Loa (eye worm) 6-phosphofructokinase 0.0115 0.0626 0.2307
Schistosoma mansoni zinc finger protein 0.0119 0.0685 0.0685
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0251 0.2714 1
Loa Loa (eye worm) hypothetical protein 0.0119 0.0685 0.2524
Brugia malayi steroid hormone receptor 0.0251 0.2714 1
Leishmania major ATP-dependent phosphofructokinase 0.0115 0.0626 0.5
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0251 0.2714 0.2714
Entamoeba histolytica phosphofructokinase, putative 0.0115 0.0626 0.5
Brugia malayi photoreceptor-specific nuclear receptor 0.0251 0.2714 1
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0251 0.2714 1
Loa Loa (eye worm) hypothetical protein 0.0119 0.0685 0.2524
Brugia malayi nuclear hormone receptor family member odr-7 0.0119 0.0685 0.2524
Echinococcus granulosus thyroid hormone receptor alpha 0.0119 0.0685 0.0063
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0251 0.2714 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.0108 0.0521 0.1921
Echinococcus multilocularis nuclear receptor nhr 48 0.0119 0.0685 0.0063
Echinococcus granulosus Nuclear hormone receptor HR96 0.0119 0.0685 0.0063
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0251 0.2714 0.2227
Echinococcus granulosus nuclear receptor subfamily 4 group A 0.0119 0.0685 0.0063
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0251 0.2714 0.2714
Echinococcus multilocularis nuclear receptor subfamily 4 group A 0.0119 0.0685 0.0063
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0251 0.2714 0.2714
Brugia malayi Nuclear hormone receptor-like 1 0.0133 0.0902 0.3325
Loa Loa (eye worm) hypothetical protein 0.0133 0.0902 0.3325
Schistosoma mansoni nuclear receptor 0.0119 0.0685 0.0685
Onchocerca volvulus 0.0251 0.2714 1
Brugia malayi conserved hypotetical protein 0.0119 0.0685 0.2524
Echinococcus multilocularis FTZ F1 alpha 0.0251 0.2714 0.2227
Schistosoma mansoni nuclear receptor nhr-48 0.0119 0.0685 0.0685
Brugia malayi hypothetical protein 0.0251 0.2713 0.9997
Loa Loa (eye worm) hypothetical protein 0.0133 0.0902 0.3325
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0251 0.2714 1
Echinococcus multilocularis retinoic acid receptor rxr beta a retinoic acid receptor rxr alpha a retinoic acid receptor rxr alpha 0.0119 0.0685 0.0063
Onchocerca volvulus 0.0174 0.1524 0.4136
Echinococcus multilocularis survival motor neuron protein 1 0.0251 0.2713 0.2226
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0251 0.2714 0.2227
Brugia malayi hypothetical protein 0.0174 0.1524 0.5617
Brugia malayi ecdysteroid receptor 0.0251 0.2714 1
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0119 0.0685 0.0063
Loa Loa (eye worm) hypothetical protein 0.0119 0.0685 0.2524
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0251 0.2714 0.2227
Loa Loa (eye worm) hypothetical protein 0.0108 0.0521 0.1921
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0251 0.2714 1
Mycobacterium ulcerans 6-phosphofructokinase 0.0115 0.0626 0.5
Brugia malayi Nuclear hormone receptor-like 1 0.0251 0.2714 1
Brugia malayi nuclear receptor RXR 0.0119 0.0685 0.2524
Brugia malayi 6-phosphofructokinase 0.0115 0.0626 0.2307
Brugia malayi nuclear receptor NHR-88 0.0119 0.0685 0.2524
Echinococcus granulosus survival motor neuron protein 1 0.0251 0.2713 0.2226
Loa Loa (eye worm) DR-78 0.0119 0.0685 0.2524
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0251 0.2714 1
Echinococcus granulosus FTZ F1 alpha 0.0251 0.2714 0.2227
Echinococcus multilocularis microtubule associated protein 2 0.0728 1 1
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0251 0.2714 0.2227
Loa Loa (eye worm) hypothetical protein 0.0251 0.2714 1
Brugia malayi Nuclear hormone receptor-like 1 0.0133 0.0902 0.3325
Loa Loa (eye worm) hypothetical protein 0.0119 0.0685 0.2524
Brugia malayi hypothetical protein 0.0133 0.0902 0.3325
Brugia malayi tailless protein 0.0119 0.0685 0.2524
Loa Loa (eye worm) hypothetical protein 0.0119 0.0685 0.2524
Brugia malayi phosphofructokinase 0.0115 0.0626 0.2307
Echinococcus multilocularis nuclear receptor subfamily 1 group D 0.0133 0.0902 0.0295
Brugia malayi nuclear receptor subfamily 1, group D, member 1, putative 0.0119 0.0685 0.2524
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0251 0.2714 1
Brugia malayi hypothetical protein 0.0119 0.0685 0.2524
Brugia malayi nuclear receptor NHR-88 0.0251 0.2714 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0108 0.0521 0.1921
Schistosoma mansoni 6-phosphofructokinase 0.0115 0.0626 0.0626
Loa Loa (eye worm) hypothetical protein 0.0119 0.0685 0.2524
Loa Loa (eye worm) hypothetical protein 0.0119 0.0685 0.2524
Trichomonas vaginalis phosphofructokinase, putative 0.0115 0.0626 0.5
Loa Loa (eye worm) hypothetical protein 0.0174 0.1524 0.5617
Brugia malayi nuclear receptor NHR-67 0.0119 0.0685 0.2524
Echinococcus granulosus nuclear receptor subfamily 1 group D 0.0133 0.0902 0.0295
Schistosoma mansoni thyroid hormone receptor 0.0251 0.2714 0.2714
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0119 0.0685 0.0063
Schistosoma mansoni nuclear hormone receptor 0.0119 0.0685 0.0685
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0251 0.2714 1
Brugia malayi hypothetical protein 0.0133 0.0902 0.3325
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0251 0.2714 0.2227
Loa Loa (eye worm) hypothetical protein 0.0251 0.2714 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) > 1000 uM Inhibitory activity against NS3-4A pep protease ChEMBL. 9873421

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

No literature references available for this target.

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