Detailed information for compound 169667

Basic information

Technical information
  • TDR Targets ID: 169667
  • Name: (3S)-3-[[(2S)-2-[[(2S)-2-(2-ethylbutanoylamin o)-3,3-dimethylbutanoyl]amino]-4-oxo-4-pyrrol idin-1-ylbutanoyl]amino]-4-[[(2S)-1-hydroxy-4 -methylpentan-2-yl]amino]-4-oxobutanoic acid
  • MW: 611.771 | Formula: C30H53N5O8
  • H donors: 6 H acceptors: 8 LogP: 1.65 Rotable bonds: 23
    Rule of 5 violations (Lipinski): 3
  • SMILES: OC[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](C(C)(C)C)NC(=O)C(CC)CC)CC(=O)N1CCCC1)CC(=O)O)CC(C)C
  • InChi: 1S/C30H53N5O8/c1-8-19(9-2)26(40)34-25(30(5,6)7)29(43)33-21(15-23(37)35-12-10-11-13-35)28(42)32-22(16-24(38)39)27(41)31-20(17-36)14-18(3)4/h18-22,25,36H,8-17H2,1-7H3,(H,31,41)(H,32,42)(H,33,43)(H,34,40)(H,38,39)/t20-,21-,22-,25+/m0/s1
  • InChiKey: XWGCZIYIQOQUJD-DEJKCJRPSA-N  


Substructure search Similarity search

Network

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Synonyms

  • (3S)-3-[[(2S)-2-[[(2S)-2-(2-ethylbutanoylamino)-3,3-dimethyl-butanoyl]amino]-4-oxo-4-pyrrolidin-1-yl-butanoyl]amino]-4-[[(1S)-1-(hydroxymethyl)-3-methyl-butyl]amino]-4-oxo-butanoic acid
  • (3S)-3-[[(2S)-2-[[(2S)-2-[(2-ethyl-1-oxobutyl)amino]-3,3-dimethyl-1-oxobutyl]amino]-1,4-dioxo-4-(1-pyrrolidinyl)butyl]amino]-4-[[(1S)-1-(hydroxymethyl)-3-methylbutyl]amino]-4-oxobutanoic acid
  • (3S)-3-[[(2S)-2-[[(2S)-2-(2-ethylbutanoylamino)-3,3-dimethyl-butanoyl]amino]-4-oxo-4-pyrrolidin-1-yl-butanoyl]amino]-4-[[(2S)-1-hydroxy-4-methyl-pentan-2-yl]amino]-4-oxo-butanoic acid
  • (3S)-3-[[(2S)-2-[[(2S)-2-(2-ethylbutanoylamino)-3,3-dimethyl-butanoyl]amino]-4-keto-4-pyrrolidino-butanoyl]amino]-4-keto-4-[[(1S)-3-methyl-1-methylol-butyl]amino]butyric acid
  • (3S)-3-[[(2S)-2-[[(2S)-2-[(2-ethyl-1-oxobutyl)amino]-3,3-dimethyl-1-oxobutyl]amino]-1,4-dioxo-4-1-pyrrolidinylbutyl]amino]-4-[[(1S)-1-(hydroxymethyl)-3-methylbutyl]amino]-4-oxobutanoic acid
  • (3S)-3-[[(2S)-2-[[(2S)-2-(2-ethylbutanoylamino)-3,3-dimethyl-butanoyl]amino]-4-keto-4-pyrrolidin-1-yl-butanoyl]amino]-4-keto-4-[[(1S)-3-methyl-1-methylol-butyl]amino]butyric acid
  • 3-{2-[2-(2-Ethyl-butyrylamino)-3,3-dimethyl-butyrylamino]-4-oxo-4-pyrrolidin-1-yl-butyrylamino}-N-(1-hydroxymethyl-3-methyl-butyl)-succinamic acid
  • AIDS-191888
  • AIDS191888

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
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0266 0.1779 0.1738
Trypanosoma brucei heat shock protein, putative 0.0053 0.0137 1
Trichomonas vaginalis D-aminoacylase, putative 0.0042 0.005 0.2188
Mycobacterium ulcerans 3-oxoacyl-ACP synthase 0.1332 1 1
Toxoplasma gondii ABC1 family protein 0.0042 0.005 0.0388
Trypanosoma cruzi Heat shock protein 83, putative 0.0053 0.0137 1
Echinococcus granulosus microtubule associated protein 2 0.0797 0.5879 1
Trypanosoma brucei heat shock protein 90, putative 0.0053 0.0137 1
Leishmania major heat shock protein 83-1 0.0053 0.0137 0.4995
Brugia malayi beta-lactamase family protein 0.0042 0.005 0.0604
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0053 0.0136 0.0232
Loa Loa (eye worm) 3-hydroxyacyl-CoA dehydrogenase type II 0.0062 0.0206 0.2505
Brugia malayi Endoplasmin precursor 0.0053 0.0137 0.167
Loa Loa (eye worm) hypothetical protein 0.0042 0.005 0.0604
Schistosoma mansoni endoplasmin 0.0053 0.0137 0.0233
Entamoeba histolytica fatty acid elongase, putative 0.0173 0.1063 1
Onchocerca volvulus 0.0042 0.005 0.0604
Plasmodium falciparum basic transcription factor 3b, putative 0.004 0.004 0.0015
Trypanosoma cruzi heat shock protein 85, putative 0.0045 0.0078 0.5696
Leishmania major hypothetical protein, conserved 0.0042 0.005 0.1807
Onchocerca volvulus 0.0042 0.005 0.0604
Loa Loa (eye worm) ICD-1 protein 0.004 0.004 0.0491
Trypanosoma brucei heat shock protein, putative 0.0053 0.0137 1
Onchocerca volvulus Huntingtin homolog 0.0142 0.0821 1
Leishmania major heat shock protein 83-1 0.0053 0.0137 0.4995
Toxoplasma gondii NAC domain-containing protein 0.004 0.004 0.0316
Leishmania major basic transcription factor 3a, putative 0.004 0.004 0.1469
Entamoeba histolytica heat shock protein 90, putative 0.0053 0.0137 0.129
Trypanosoma brucei heat shock protein, putative 0.0053 0.0137 1
Echinococcus multilocularis heat shock protein 90 0.0045 0.0078 0.0133
Trichomonas vaginalis heat shock protein, putative 0.0053 0.0137 1
Echinococcus granulosus arachidonate 5 lipoxygenase 0.0064 0.0221 0.0375
Loa Loa (eye worm) hypothetical protein 0.0042 0.005 0.0604
Trypanosoma brucei hypothetical protein, conserved 0.0042 0.005 0.3617
Plasmodium vivax heat shock protein, putative 0.0201 0.1276 0.1276
Echinococcus granulosus heat shock protein 90 0.0053 0.0137 0.0233
Brugia malayi hypothetical protein 0.0142 0.0821 1
Trichomonas vaginalis conserved hypothetical protein 0.004 0.004 0.1359
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0053 0.0136 0.1662
Plasmodium falciparum heat shock protein 90, putative 0.0201 0.1276 0.1254
Treponema pallidum heat shock protein 90 0.005 0.0112 0.5
Leishmania major heat shock protein 83-1 0.0053 0.0137 0.4995
Entamoeba histolytica fatty acid elongase, putative 0.0173 0.1063 1
Leishmania major heat shock protein 83-1 0.0053 0.0137 0.4995
Leishmania major heat shock protein 83-1 0.0053 0.0137 0.4995
Loa Loa (eye worm) heat shock protein 90 0.0053 0.0137 0.167
Trichomonas vaginalis D-aminoacylase, putative 0.0042 0.005 0.2188
Leishmania major heat shock protein 83-1 0.0053 0.0137 0.4995
Schistosoma mansoni 3-hydroxyacyl-CoA dehydrogenase 0.0071 0.0274 0.0467
Leishmania major heat shock protein 83-1 0.0053 0.0137 0.4995
Loa Loa (eye worm) hypothetical protein 0.0042 0.005 0.0604
Entamoeba histolytica fatty acid elongase, putative 0.0173 0.1063 1
Trypanosoma brucei heat shock protein, putative 0.0053 0.0137 1
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0042 0.005 0.0604
Schistosoma mansoni heat shock protein 0.0053 0.0137 0.0233
Brugia malayi beta-lactamase family protein 0.0042 0.005 0.0604
Trichomonas vaginalis penicillin-binding protein, putative 0.0042 0.005 0.2188
Toxoplasma gondii Hsp90 domain-containing protein 0.0201 0.1276 1
Mycobacterium tuberculosis Probable short-chain type dehydrogenase/reductase 0.0071 0.0274 0.0226
Echinococcus granulosus heat shock protein 0.0053 0.0137 0.0233
Trypanosoma brucei heat shock protein, putative 0.0053 0.0137 1
Leishmania major heat shock protein 83-1 0.0053 0.0137 0.4995
Echinococcus multilocularis beta LACTamase domain containing family member 0.0042 0.005 0.0084
Echinococcus granulosus endoplasmin 0.005 0.0112 0.019
Trypanosoma brucei Heat shock protein 83, putative 0.0053 0.0137 1
Echinococcus granulosus beta LACTamase domain containing family member 0.0042 0.005 0.0084
Schistosoma mansoni endoplasmin 0.0053 0.0137 0.0233
Giardia lamblia Heat shock protein HSP 90-alpha 0.0053 0.0137 1
Plasmodium falciparum heat shock protein 90 0.0053 0.0137 0.0112
Brugia malayi 3-hydroxyacyl-CoA dehydrogenase type II 0.0071 0.0274 0.3344
Plasmodium vivax basic transcription factor 3b, putative 0.004 0.004 0.004
Trypanosoma cruzi heat shock protein 90, putative 0.0053 0.0137 1
Brugia malayi beta-lactamase 0.0042 0.005 0.0604
Loa Loa (eye worm) hypothetical protein 0.0042 0.005 0.0604
Toxoplasma gondii heat shock protein 90, putative 0.0053 0.0137 0.1074
Trichomonas vaginalis heat shock protein, putative 0.0045 0.0078 0.4732
Echinococcus granulosus neuropeptide receptor A26 0.0537 0.387 0.6583
Leishmania major heat shock protein 83-1 0.0053 0.0137 0.4995
Trypanosoma cruzi heat shock protein 90, putative 0.0045 0.0078 0.5696
Mycobacterium leprae PROBABLE CHAPERONE PROTEIN HTPG (HEAT SHOCK PROTEIN) (HSP90 FAMILY PROTEIN) (HIGH TEMPERATURE PROTEIN G) 0.005 0.0112 1
Trichomonas vaginalis penicillin-binding protein, putative 0.0042 0.005 0.2188
Mycobacterium ulcerans heat shock protein 90 0.005 0.0112 0.0063
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0042 0.005 0.0084
Mycobacterium tuberculosis 3-oxoacyl-[acyl-carrier-protein] synthase III FabH (beta-ketoacyl-ACP synthase III) (KAS III) 0.1332 1 1
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.0071 0.0274 0.0226
Loa Loa (eye worm) hypothetical protein 0.0042 0.005 0.0604
Echinococcus multilocularis neuropeptide s receptor 0.0537 0.387 0.6583
Leishmania major heat shock protein 83-1 0.0053 0.0137 0.4995
Leishmania major 3-oxoacyl-(acyl-carrier protein) reductase, putative 0.0071 0.0274 1
Loa Loa (eye worm) endoplasmin 0.0053 0.0137 0.167
Entamoeba histolytica fatty acid elongase, putative 0.0173 0.1063 1
Entamoeba histolytica transcription factor BTF3, putative 0.004 0.004 0.0379
Trypanosoma cruzi heat shock protein 85, putative 0.0053 0.0137 1
Trypanosoma cruzi transcription factor btf3, putative 0.004 0.004 0.294
Schistosoma mansoni lipoxygenase 0.0064 0.0221 0.0375
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.0071 0.0274 0.0226
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0053 0.0136 0.0232
Leishmania major heat shock protein 83-1 0.0053 0.0137 0.4995
Giardia lamblia Grp94/Hsp90 0.005 0.0112 0.5748
Echinococcus multilocularis transcription factor btf3 0.004 0.004 0.0069
Plasmodium vivax hypothetical protein, conserved 0.0042 0.005 0.005
Trypanosoma brucei heat shock protein, putative 0.0053 0.0137 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0053 0.0136 0.0232
Echinococcus multilocularis endoplasmin 0.005 0.0112 0.019
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0042 0.005 0.0604
Echinococcus multilocularis neuropeptide receptor A26 0.0537 0.387 0.6583
Mycobacterium ulcerans 3-oxoacyl-ACP synthase 0.1332 1 1
Trypanosoma cruzi transcription factor btf3, putative 0.004 0.004 0.294
Trichomonas vaginalis D-aminoacylase, putative 0.0042 0.005 0.2188
Trypanosoma brucei heat shock protein, putative 0.0053 0.0137 1
Trichomonas vaginalis heat shock protein, putative 0.005 0.0112 0.776
Echinococcus multilocularis microtubule associated protein 2 0.0797 0.5879 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0053 0.0136 0.0232
Plasmodium falciparum beta-ketoacyl-ACP synthase III 0.1332 1 1
Leishmania major heat shock protein 83-1 0.0053 0.0137 0.4995
Trypanosoma cruzi hypothetical protein, conserved 0.0042 0.005 0.3617
Brugia malayi heat shock protein 90 0.0053 0.0137 0.167
Echinococcus multilocularis arachidonate 5 lipoxygenase 0.0064 0.0221 0.0375
Trypanosoma brucei heat shock protein 90, putative 0.0053 0.0137 1
Plasmodium vivax beta-ketoacyl-acyl carrier protein synthase III precursor, putative 0.1332 1 1
Echinococcus multilocularis heat shock protein 90 0.0053 0.0137 0.0233
Leishmania major heat shock protein 83-1 0.0053 0.0137 0.4995
Plasmodium vivax heat shock protein 86, putative 0.0053 0.0137 0.0137
Trichomonas vaginalis heat shock protein, putative 0.005 0.0112 0.776
Loa Loa (eye worm) beta-lactamase 0.0042 0.005 0.0604
Leishmania major heat shock protein 83-1 0.0053 0.0137 0.4995
Trypanosoma cruzi hypothetical protein, conserved 0.0042 0.005 0.3617
Schistosoma mansoni transcription factor btf3 0.004 0.004 0.0069
Trypanosoma cruzi heat shock protein 85, putative 0.0053 0.0137 1
Echinococcus multilocularis 3 hydroxyacyl coenzyme A dehydrogenase type 2 0.0071 0.0274 0.0467
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0053 0.0136 0.0232
Trypanosoma cruzi heat shock protein 85, putative 0.0053 0.0137 1
Echinococcus granulosus heat shock protein 90 0.0045 0.0078 0.0133
Loa Loa (eye worm) hypothetical protein 0.0142 0.0821 1
Echinococcus granulosus 3 hydroxyacyl coenzyme A dehydrogenase type 2 0.0071 0.0274 0.0467
Plasmodium vivax endoplasmin, putative 0.0053 0.0137 0.0137
Echinococcus granulosus transcription factor btf3 0.004 0.004 0.0069
Schistosoma mansoni heat shock protein 0.0053 0.0137 0.0233
Echinococcus multilocularis heat shock protein 0.0053 0.0137 0.0233
Echinococcus granulosus heat shock protein heat shock protein 90 alpha 0.0045 0.0078 0.0133
Leishmania major heat shock protein 83-1 0.0053 0.0137 0.4995
Wolbachia endosymbiont of Brugia malayi 3-oxoacyl-ACP synthase 0.1332 1 1
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0053 0.0136 0.1662
Trypanosoma brucei heat shock protein, putative 0.0053 0.0137 1
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0042 0.005 0.0084
Leishmania major heat shock protein 83-1 0.0053 0.0137 0.4995
Trichomonas vaginalis conserved hypothetical protein 0.004 0.004 0.1359
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0053 0.0136 0.0232
Mycobacterium ulcerans beta-ketoacyl synthase-like protein 0.1332 1 1
Entamoeba histolytica hypothetical protein 0.004 0.004 0.0379
Schistosoma mansoni microtubule-associated protein tau 0.0797 0.5879 1
Loa Loa (eye worm) hypothetical protein 0.0142 0.0821 1
Leishmania major lipophosphoglycan biosynthetic protein, putative,heat shock protein 90, putative,glucose regulated protein 94, putative 0.005 0.0112 0.4081
Entamoeba histolytica fatty acid elongase, putative 0.0173 0.1063 1
Echinococcus granulosus neuropeptide s receptor 0.0537 0.387 0.6583
Mycobacterium tuberculosis Probable chaperone protein HtpG (heat shock protein) (HSP90 family protein) (high temperature protein G) 0.005 0.0112 0.0063
Entamoeba histolytica heat shock protein 90, putative 0.0053 0.0137 0.129
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0053 0.0136 0.0232
Toxoplasma gondii heat shock protein HSP90 0.0053 0.0137 0.1074
Onchocerca volvulus Huntingtin homolog 0.0142 0.0821 1
Loa Loa (eye worm) hypothetical protein 0.0042 0.005 0.0604
Brugia malayi beta-NAC-like protein 0.004 0.004 0.0491
Trichomonas vaginalis esterase, putative 0.0042 0.005 0.2188
Trypanosoma brucei transcription factor BTF3, putative 0.004 0.004 0.294
Trichomonas vaginalis conserved hypothetical protein 0.004 0.004 0.1359
Leishmania major heat shock protein 83-1 0.0053 0.0137 0.4995
Onchocerca volvulus 0.0042 0.005 0.0604

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 5.6 uM Inhibition of Herpes simplex virus type 1 ribonucleotide reductase ChEMBL. 8411018

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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