Detailed information for compound 208151

Basic information

Technical information
  • TDR Targets ID: 208151
  • Name: (2S)-2-[[(2S)-4-hydroxy-2-[[(2S)-2-[[(2S)-3-m ethyl-2-[[(2S)-3-methyl-2-(3-phenylpropanoyla mino)pentanoyl]amino]butanoyl]amino]-4-oxo-4- pyrrolidin-1-ylbutanoyl]amino]-4-oxobutanoyl] amino]-4-methylpentanoic acid
  • MW: 758.901 | Formula: C38H58N6O10
  • H donors: 7 H acceptors: 10 LogP: 2.7 Rotable bonds: 28
    Rule of 5 violations (Lipinski): 3
  • SMILES: CC[C@H]([C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CC(C)C)CC(=O)O)CC(=O)N1CCCC1)C(C)C)NC(=O)CCc1ccccc1)C
  • InChi: 1S/C38H58N6O10/c1-7-24(6)33(42-29(45)16-15-25-13-9-8-10-14-25)37(52)43-32(23(4)5)36(51)40-26(20-30(46)44-17-11-12-18-44)34(49)39-27(21-31(47)48)35(50)41-28(38(53)54)19-22(2)3/h8-10,13-14,22-24,26-28,32-33H,7,11-12,15-21H2,1-6H3,(H,39,49)(H,40,51)(H,41,50)(H,42,45)(H,43,52)(H,47,48)(H,53,54)/t24?,26-,27-,28-,32-,33-/m0/s1
  • InChiKey: BZKXKMDRRYJXNM-MHAUMHCESA-N  


Substructure search Similarity search

Network

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Synonyms

  • (2S)-2-[[(2S)-4-hydroxy-2-[[(2S)-2-[[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(3-phenylpropanoylamino)pentanoyl]amino]butanoyl]amino]-4-oxo-4-pyrrolidin-1-yl-butanoyl]amino]-4-oxo-butanoyl]amino]-4-methyl-pentanoic acid
  • (2S)-2-[[(2S)-4-hydroxy-2-[[(2S)-2-[[(2S)-3-methyl-2-[[(2S)-3-methyl-1-oxo-2-[(1-oxo-3-phenylpropyl)amino]pentyl]amino]-1-oxobutyl]amino]-1,4-dioxo-4-(1-pyrrolidinyl)butyl]amino]-1,4-dioxobutyl]amino]-4-methylpentanoic acid
  • (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-(hydrocinnamoylamino)-3-methyl-pentanoyl]amino]-3-methyl-butanoyl]amino]-4-keto-4-pyrrolidino-butanoyl]amino]-4-hydroxy-4-keto-butanoyl]amino]-4-methyl-valeric acid
  • (2S)-2-[[(2S)-4-hydroxy-2-[[(2S)-2-[[(2S)-3-methyl-2-[[(2S)-3-methyl-1-oxo-2-[(1-oxo-3-phenylpropyl)amino]pentyl]amino]-1-oxobutyl]amino]-1,4-dioxo-4-1-pyrrolidinylbutyl]amino]-1,4-dioxobutyl]amino]-4-methylpentanoic acid
  • (2S)-2-[[(2S)-4-hydroxy-4-keto-2-[[(2S)-4-keto-2-[[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(3-phenylpropanoylamino)pentanoyl]amino]butanoyl]amino]-4-pyrrolidin-1-yl-butanoyl]amino]butanoyl]amino]-4-methyl-valeric acid
  • 2-[3-Carboxy-2-(2-{3-methyl-2-[3-methyl-2-(3-phenyl-propionylamino)-pentanoylamino]-butyrylamino}-4-oxo-4-pyrrolidin-1-yl-butyrylamino)-propionylamino]-4-methyl-pentanoic acid
  • AIDS-188192
  • AIDS188192

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
Brugia malayi Pre-SET motif family protein 0.0035 0.0635 0.0542
Trichomonas vaginalis PIKK family atypical protein kinase 0.0026 0.0314 0.0103
Brugia malayi beta-lactamase family protein 0.0041 0.0866 0.0812
Loa Loa (eye worm) hypothetical protein 0.0041 0.0866 0.0812
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0041 0.0866 0.1057
Trypanosoma brucei Phosphatidylinositol 3-kinase tor1 0.0044 0.1006 0.2511
Trypanosoma cruzi hypothetical protein, conserved 0.0041 0.0866 0.0698
Mycobacterium ulcerans lipase LipD 0.0041 0.0866 0.2592
Trichomonas vaginalis PIKK family atypical protein kinase 0.0033 0.0565 0.036
Echinococcus granulosus peregrin 0.0028 0.0384 0.0322
Mycobacterium tuberculosis Probable ribonucleoside-diphosphate reductase (large subunit) NrdZ (ribonucleotide reductase) 0.0037 0.0717 0.0738
Trichomonas vaginalis PIKK family atypical protein kinase 0.0026 0.0303 0.0092
Echinococcus granulosus tissue type plasminogen activator 0.0164 0.5653 0.8364
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0035 0.0635 0.0706
Mycobacterium leprae RIBONUCLEOSIDE-DIPHOSPHATE REDUCTASE (ALPHA CHAIN) NRDE (RIBONUCLEOTIDE REDUCTASE SMALL SUBUNIT) (R1F PROTEIN) 0.0102 0.3267 1
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0035 0.0635 0.0706
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0141 0.479 0.5415
Brugia malayi Protein kinase domain containing protein 0.0164 0.5653 0.6427
Schistosoma mansoni hypothetical protein 0.0028 0.0384 0.0322
Trichomonas vaginalis PIKK family atypical protein kinase 0.0038 0.0755 0.0553
Trichomonas vaginalis PIKK family atypical protein kinase 0.0044 0.1006 0.081
Trichomonas vaginalis PIKK family atypical protein kinase 0.003 0.044 0.0231
Loa Loa (eye worm) TK/ROR protein kinase 0.0164 0.5653 0.6427
Brugia malayi beta-lactamase family protein 0.0041 0.0866 0.0812
Trypanosoma brucei phosphatidylinositol 3-kinase tor, putative 0.0021 0.0099 0.0247
Chlamydia trachomatis ribonucleoside-diphosphate reductase subunit alpha 0.0121 0.4008 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0026 0.0314 0.0103
Loa Loa (eye worm) phosphatidylinositol 3 0.0044 0.1006 0.0977
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0141 0.479 0.7048
Echinococcus granulosus geminin 0.0191 0.6725 1
Mycobacterium tuberculosis Probable lipase LipD 0.0041 0.0866 0.0898
Toxoplasma gondii target of rapamycin (TOR), putative 0.0033 0.0565 0.0343
Mycobacterium tuberculosis Probable esterase/lipase LipP 0.0041 0.0866 0.0898
Plasmodium falciparum cysteine repeat modular protein 1 0.0164 0.5653 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0024 0.0214 0.0001
Trichomonas vaginalis PIKK family atypical protein kinase 0.0024 0.0214 0.0001
Echinococcus granulosus beta LACTamase domain containing family member 0.0041 0.0866 0.1057
Loa Loa (eye worm) transcription factor SMAD2 0.0118 0.3882 0.435
Trichomonas vaginalis PIKK family atypical protein kinase 0.0033 0.0565 0.036
Giardia lamblia GTOR 0.0044 0.1006 1
Echinococcus granulosus FKBP12 rapamycin complex associated protein 0.0044 0.1006 0.1272
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0141 0.479 0.7048
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0141 0.479 0.7048
Brugia malayi beta-lactamase 0.0041 0.0866 0.0812
Trypanosoma cruzi ribonucleoside-diphosphate reductase large chain, putative 0.0121 0.4008 0.6803
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0041 0.0866 0.0812
Brugia malayi MH2 domain containing protein 0.0118 0.3882 0.435
Onchocerca volvulus 0.0041 0.0866 0.0705
Trichomonas vaginalis D-aminoacylase, putative 0.0041 0.0866 0.0667
Trypanosoma cruzi hypothetical protein, conserved 0.0164 0.5653 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0035 0.0654 0.0451
Loa Loa (eye worm) hypothetical protein 0.0041 0.0866 0.0812
Brugia malayi Kringle domain containing protein 0.0164 0.5653 0.6427
Echinococcus multilocularis ribonucleoside diphosphate reductase large 0.0121 0.4008 0.5853
Trichomonas vaginalis PIKK family atypical protein kinase 0.0024 0.0214 0.0001
Loa Loa (eye worm) hypothetical protein 0.0041 0.0866 0.0812
Schistosoma mansoni jumonji domain containing protein 0.0073 0.2145 0.301
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0035 0.0635 0.0706
Trichomonas vaginalis PIKK family atypical protein kinase 0.0035 0.0654 0.0451
Loa Loa (eye worm) jmjC domain-containing protein 0.0058 0.1555 0.162
Mycobacterium tuberculosis Possible conserved lipoprotein LpqK 0.0041 0.0866 0.0898
Onchocerca volvulus 0.0035 0.0635 0.047
Toxoplasma gondii ABC1 family protein 0.0041 0.0866 0.0914
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0092 0.2885 0.4139
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0033 0.0586 0.063
Trichomonas vaginalis PIKK family atypical protein kinase 0.0035 0.0654 0.0451
Trypanosoma cruzi target of rapamycin kinase 3 0.0035 0.0656 0.0289
Trypanosoma brucei hypothetical protein, conserved 0.0041 0.0866 0.2161
Trypanosoma cruzi Phosphatidylinositol 3-kinase tor2 0.0044 0.1006 0.0971
Mycobacterium tuberculosis Conserved protein 0.0041 0.0866 0.0898
Mycobacterium tuberculosis Probable conserved lipoprotein 0.0041 0.0866 0.0898
Trichomonas vaginalis PIKK family atypical protein kinase 0.0033 0.0565 0.036
Entamoeba histolytica FKBP-rapamycin associated protein (FRAP), putative 0.0044 0.1006 0.5
Plasmodium vivax SET domain protein, putative 0.0035 0.0635 0.0477
Plasmodium vivax hypothetical protein, conserved 0.0041 0.0866 0.0914
Mycobacterium ulcerans beta-lactamase 0.0041 0.0866 0.2592
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0041 0.0866 0.1057
Schistosoma mansoni hypothetical protein 0.0191 0.6725 1
Mycobacterium tuberculosis Ribonucleoside-diphosphate reductase (alpha chain) NrdE (ribonucleotide reductase small subunit) (R1F protein) 0.0102 0.3267 0.3464
Mycobacterium tuberculosis Conserved protein 0.0041 0.0866 0.0898
Trypanosoma brucei ribonucleoside-diphosphate reductase large chain 0.0121 0.4008 1
Brugia malayi Pre-SET motif family protein 0.0242 0.8699 1
Mycobacterium tuberculosis Probable hydrolase 0.0041 0.0866 0.0898
Brugia malayi Bromodomain containing protein 0.0028 0.0384 0.0247
Loa Loa (eye worm) hypothetical protein 0.0048 0.1169 0.1168
Trichomonas vaginalis set domain proteins, putative 0.0275 1 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0035 0.0654 0.0451
Mycobacterium ulcerans esterase/lipase LipP 0.0041 0.0866 0.2592
Trichomonas vaginalis PIKK family atypical protein kinase 0.0033 0.0565 0.036
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0141 0.479 0.7048
Trichomonas vaginalis ribonucleoside-diphosphate reductase alpha chain, putative 0.0102 0.3267 0.3121
Mycobacterium tuberculosis Probable lipase LipE 0.0041 0.0866 0.0898
Echinococcus multilocularis PHD finger protein rhinoceros 0.0028 0.0384 0.0322
Loa Loa (eye worm) hypothetical protein 0.0041 0.0866 0.0812
Echinococcus multilocularis peregrin 0.0028 0.0384 0.0322
Plasmodium falciparum ribonucleoside-diphosphate reductase large subunit, putative 0.0121 0.4008 0.6877
Leishmania major hypothetical protein, conserved 0.0041 0.0866 0.0421
Echinococcus multilocularis lysine specific demethylase 5A 0.0034 0.0616 0.0675
Brugia malayi jmjC domain containing protein 0.0092 0.2885 0.318
Echinococcus granulosus lysine specific demethylase 5A 0.0034 0.0616 0.0675
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0242 0.8699 1
Onchocerca volvulus Alhambra homolog 0.0028 0.0384 0.0215
Echinococcus multilocularis tissue type plasminogen activator 0.0164 0.5653 0.8364
Schistosoma mansoni hypothetical protein 0.0164 0.5653 0.8364
Schistosoma mansoni jumonji/arid domain-containing protein 0.0034 0.0616 0.0675
Schistosoma mansoni jumonji/arid domain-containing protein 0.0034 0.0616 0.0675
Echinococcus granulosus ribonucleoside diphosphate reductase large 0.0121 0.4008 0.5853
Trypanosoma brucei target of rapamycin kinase 3, putative 0.0035 0.0656 0.1636
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0035 0.0635 0.0706
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0041 0.0866 0.2592
Trichomonas vaginalis PIKK family atypical protein kinase 0.0033 0.0565 0.036
Echinococcus multilocularis FKBP12 rapamycin complex associated protein 0.0044 0.1006 0.1272
Trichomonas vaginalis D-aminoacylase, putative 0.0041 0.0866 0.0667
Onchocerca volvulus 0.0041 0.0866 0.0705
Trichomonas vaginalis PIKK family atypical protein kinase 0.0024 0.0214 0.0001
Onchocerca volvulus 0.0164 0.5653 0.5576
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0141 0.479 0.7048
Trichomonas vaginalis PIKK family atypical protein kinase 0.0044 0.1006 0.081
Trichomonas vaginalis PIKK family atypical protein kinase 0.0033 0.0565 0.036
Loa Loa (eye worm) beta-lactamase 0.0041 0.0866 0.0812
Brugia malayi ribonucleoside-diphosphate reductase large chain, putative 0.0121 0.4008 0.4497
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0035 0.0635 0.0477
Echinococcus granulosus histone lysine methyltransferase setb 0.0035 0.0635 0.0706
Trichomonas vaginalis esterase, putative 0.0041 0.0866 0.0667
Plasmodium vivax ribonucleoside-diphosphate reductase large chain, putative 0.0121 0.4008 0.6877
Loa Loa (eye worm) hypothetical protein 0.0041 0.0866 0.0812
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0141 0.479 0.5415
Loa Loa (eye worm) jmjC domain-containing protein 0.0034 0.0616 0.0519
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0259 0.9384 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0026 0.0303 0.0092
Treponema pallidum ribonucleotide-diphosphate reductase subunit alpha 0.0121 0.4008 0.5
Trypanosoma cruzi Phosphatidylinositol 3-kinase tor1 0.0044 0.1006 0.0971
Echinococcus multilocularis jumonji domain containing protein 0.0039 0.0815 0.0979
Schistosoma mansoni hypothetical protein 0.0191 0.6725 1
Leishmania major target of rapamycin (TOR) kinase 1, putative 0.0044 0.1006 0.0702
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0035 0.0635 0.0706
Plasmodium vivax cysteine repeat modular protein 1, putative 0.0164 0.5653 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0035 0.0654 0.0451
Brugia malayi PHD-finger family protein 0.0028 0.0384 0.0247
Trichomonas vaginalis PIKK family atypical protein kinase 0.0033 0.0565 0.036
Loa Loa (eye worm) MH2 domain-containing protein 0.0118 0.3882 0.435
Toxoplasma gondii ribonucleoside-diphosphate reductase large chain 0.0121 0.4008 0.6877
Loa Loa (eye worm) ribonucleoside-diphosphate reductase large subunit 0.0121 0.4008 0.4497
Trichomonas vaginalis D-aminoacylase, putative 0.0041 0.0866 0.0667
Mycobacterium tuberculosis Probable esterase LipL 0.0041 0.0866 0.0898
Mycobacterium leprae conserved hypothetical protein 0.0041 0.0866 0.2592
Wolbachia endosymbiont of Brugia malayi ribonucleotide-diphosphate reductase subunit alpha 0.0102 0.3267 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0141 0.479 0.7048
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0041 0.0866 0.0812
Trichomonas vaginalis penicillin-binding protein, putative 0.0041 0.0866 0.0667
Echinococcus granulosus jumonji domain containing protein 0.0039 0.0815 0.0979
Mycobacterium tuberculosis Conserved protein 0.0041 0.0866 0.0898
Entamoeba histolytica phosphatidylinositol3-kinaseTor2, putative 0.0044 0.1006 0.5
Leishmania major hypothetical protein, conserved 0.0164 0.5653 1
Trypanosoma brucei phosphatidylinositol 4-kinase, putative 0.0044 0.1006 0.2511
Trichomonas vaginalis PIKK family atypical protein kinase 0.0044 0.1006 0.081
Mycobacterium ulcerans hypothetical protein 0.0023 0.0173 0.0455
Trichomonas vaginalis penicillin-binding protein, putative 0.0041 0.0866 0.0667
Leishmania major ribonucleoside-diphosphate reductase large chain, putative 0.0121 0.4008 0.6708
Loa Loa (eye worm) hypothetical protein 0.0035 0.0635 0.0542
Mycobacterium ulcerans ribonucleotide-diphosphate reductase subunit alpha 0.0102 0.3267 1
Loa Loa (eye worm) hypothetical protein 0.0164 0.5653 0.6427
Echinococcus multilocularis beta LACTamase domain containing family member 0.0041 0.0866 0.1057
Leishmania major target of rapamycin (TOR) kinase 2, putative 0.0044 0.1006 0.0702
Onchocerca volvulus 0.0041 0.0866 0.0705
Toxoplasma gondii kringle domain-containing protein 0.0164 0.5653 1
Echinococcus granulosus PHD finger protein rhinoceros 0.0028 0.0384 0.0322
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0141 0.479 0.7048
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0044 0.1006 0.0977
Mycobacterium ulcerans hypothetical protein 0.0041 0.0866 0.2592
Brugia malayi jmjC domain containing protein 0.0034 0.0616 0.0519
Schistosoma mansoni bromodomain-containing nuclear protein 1 brd1 0.0028 0.0384 0.0322
Schistosoma mansoni ataxia telangiectasia mutated (atm)-related 0.0044 0.1006 0.1272
Loa Loa (eye worm) hypothetical protein 0.0041 0.0866 0.0812
Mycobacterium leprae Probable lipase LipE 0.0041 0.0866 0.2592
Loa Loa (eye worm) PHD-finger family protein 0.0028 0.0384 0.0247
Trypanosoma cruzi hypothetical protein, conserved 0.0041 0.0866 0.0698
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0035 0.0635 0.0706
Trichomonas vaginalis PIKK family atypical protein kinase 0.0029 0.0402 0.0193
Schistosoma mansoni ribonucleoside-diphosphate reductase alpha subunit 0.0121 0.4008 0.5853
Trichomonas vaginalis PIKK family atypical protein kinase 0.0026 0.0314 0.0103
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0092 0.2885 0.4139
Echinococcus multilocularis geminin 0.0191 0.6725 1
Loa Loa (eye worm) hypothetical protein 0.0028 0.0384 0.0247

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 61 nM In vitro inhibitory activity against HSV ribonucleotide reductase ChEMBL. 7658449

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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