Detailed information for compound 539958

Basic information

Technical information
  • TDR Targets ID: 539958
  • Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[( 2S,3S)-2-amino-3-methyl-pentanoyl]amino]hexan oyl]amino]-3-methyl-butanoyl]amino]propanoyl] amino]-3-methyl-butanoic acid
  • MW: 528.685 | Formula: C25H48N6O6
  • H donors: 7 H acceptors: 6 LogP: -1 Rotable bonds: 21
    Rule of 5 violations (Lipinski): 3
  • SMILES: NCCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)C)C(C)C)NC(=O)[C@H]([C@H](CC)C)N
  • InChi: 1S/C25H48N6O6/c1-8-15(6)18(27)23(34)29-17(11-9-10-12-26)22(33)30-19(13(2)3)24(35)28-16(7)21(32)31-20(14(4)5)25(36)37/h13-20H,8-12,26-27H2,1-7H3,(H,28,35)(H,29,34)(H,30,33)(H,31,32)(H,36,37)/t15-,16-,17-,18-,19-,20-/m0/s1
  • InChiKey: XQQUSYWGKLRJRA-RABCQHRBSA-N  


Substructure search Similarity search

Network

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Synonyms

  • (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S,3S)-2-amino-3-methyl-1-oxopentyl]amino]-1-oxohexyl]amino]-3-methyl-1-oxobutyl]amino]-1-oxopropyl]amino]-3-methylbutanoic acid
  • (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-azanyl-2-[[(2S,3S)-2-azanyl-3-methyl-pentanoyl]amino]hexanoyl]amino]-3-methyl-butanoyl]amino]propanoyl]amino]-3-methyl-butanoic acid
  • (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S,3S)-2-amino-3-methyl-pentanoyl]amino]hexanoyl]amino]-3-methyl-butanoyl]amino]propanoyl]amino]-3-methyl-butyric acid
  • (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-3-methylbutanoic acid
  • isoleucyl-lysyl-valyl-alanyl-valine
  • 131167-89-0
  • N-(N-(N-(N(2)-L-Isoleucyl-L-lysyl)-L-valyl)-L-alanyl)-L-valine
  • IKVAV
  • Ile-lys-val-ala-val
  • L-Valine, N-(N-(N-(N(2)-L-isoleucyl-L-lysyl)-L-valyl)-L-alanyl)-

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
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0056 0.0178 0.0049
Mycobacterium tuberculosis Probable polyprenyl-diphosphate synthase GrcC2 (polyprenyl pyrophosphate synthetase) 0.0715 0.3347 0.2814
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0067 0.0228 0.01
Treponema pallidum octaprenyl-diphosphate synthase 0.0959 0.4523 0.5
Loa Loa (eye worm) hypothetical protein 0.0042 0.011 0.011
Schistosoma mansoni smad 0.0026 0.0033 0.0022
Mycobacterium tuberculosis Probable multifunctional geranylgeranyl pyrophosphate synthetase IdsA1 (GGPP synthetase) (ggppsase) (geranylgeranyl diphosphate 0.0715 0.3347 0.2814
Loa Loa (eye worm) Smad1 0.0026 0.0033 0.0033
Trichomonas vaginalis geranylgeranyl pyrophosphate synthase, putative 0.2097 1 0.5
Trypanosoma cruzi farnesyl pyrophosphate synthase 0.2097 1 1
Echinococcus multilocularis farnesyl pyrophosphate synthase 0.2097 1 1
Echinococcus granulosus fetal alzheimer antigen falz 0.0025 0.0026 0.0016
Schistosoma mansoni acetyl-CoA C-acetyltransferase 0.0025 0.0026 0.0016
Leishmania major solanesyl-diphosphate synthase, putative 0.1059 0.5002 0.4886
Echinococcus multilocularis smad 0.0026 0.0033 0.0022
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0036 0.0082 0.0072
Schistosoma mansoni bromodomain containing protein 0.007 0.0242 0.0232
Echinococcus multilocularis fetal alzheimer antigen, falz 0.0025 0.0026 0.0016
Schistosoma mansoni intermediate filament proteins 0.0088 0.0331 0.0321
Leishmania major mitochondrial DNA polymerase beta-PAK, putative 0.0156 0.0657 0.0439
Brugia malayi Bromodomain containing protein 0.0083 0.0304 0.0273
Schistosoma mansoni trans-prenyltransferase 0.1059 0.5002 0.4997
Entamoeba histolytica geranylgeranyl pyrophosphate synthase, putative 0.1059 0.5002 1
Trypanosoma brucei mitochondrial DNA polymerase beta 0.033 0.1493 0.1381
Schistosoma mansoni hypothetical protein 0.0023 0.0016 0.0006
Trypanosoma cruzi cruzipain precursor, putative 0.0067 0.0228 0.01
Loa Loa (eye worm) geranylgeranyl pyrophosphate synthetase 0.0959 0.4523 0.4523
Loa Loa (eye worm) MH1 domain-containing protein 0.0026 0.0033 0.0033
Echinococcus granulosus mothers against decapentaplegic 5 0.0026 0.0033 0.0022
Loa Loa (eye worm) hypothetical protein 0.0087 0.0323 0.0323
Entamoeba histolytica geranylgeranyl pyrophosphate synthetase, putative 0.1059 0.5002 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0067 0.0228 0.01
Trypanosoma cruzi solanesyl-diphosphate synthase 0.1059 0.5002 0.4937
Schistosoma mansoni smad1 5 8 and 0.0026 0.0033 0.0022
Trichomonas vaginalis geranylgeranyl pyrophosphate synthase, putative 0.2097 1 0.5
Schistosoma mansoni geranylgeranyl pyrophosphate synthase 0.0959 0.4523 0.4518
Echinococcus multilocularis lamin dm0 0.0088 0.0331 0.0321
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.004 0.0097 0.0087
Leishmania major farnesyl pyrophosphate synthase 0.2097 1 1
Echinococcus multilocularis musashi 0.0088 0.0331 0.0321
Schistosoma mansoni smad1 5 8 and 0.0026 0.0033 0.0022
Trypanosoma brucei farnesyl pyrophosphate synthase 0.2097 1 1
Schistosoma mansoni TGF-beta signal transducer Smad2 0.0026 0.0033 0.0022
Schistosoma mansoni microtubule-associated protein tau 0.0757 0.3548 0.3542
Echinococcus multilocularis geranylgeranyl pyrophosphate synthase 0.0959 0.4523 0.4518
Schistosoma mansoni lamin 0.0088 0.0331 0.0321
Brugia malayi geranylgeranyl pyrophosphate synthetase 0.0959 0.4523 0.4506
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0054 0.0167 0.0167
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0067 0.0228 0.01
Chlamydia trachomatis geranylgeranyl pyrophosphate synthase 0.0715 0.3347 0.5
Onchocerca volvulus 0.0088 0.0331 0.5
Trypanosoma brucei solanesyl-diphosphate synthase, putative 0.1059 0.5002 0.4937
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0067 0.0228 0.01
Schistosoma mansoni hypothetical protein 0.0037 0.0085 0.0074
Echinococcus granulosus lamin dm0 0.0088 0.0331 0.0321
Trypanosoma cruzi cysteine peptidase, putative 0.0067 0.0228 0.01
Trypanosoma cruzi farnesyl pyrophosphate synthase, putative 0.2097 1 1
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.033 0.1493 0.1381
Trypanosoma brucei mitochondrial DNA polymerase beta-PAK 0.0156 0.0657 0.0535
Loa Loa (eye worm) hypothetical protein 0.0088 0.0331 0.0331
Schistosoma mansoni transcription factor LCR-F1 0.0036 0.0082 0.0072
Mycobacterium ulcerans polyprenyl synthetase IdsB 0.0715 0.3347 0.2814
Trypanosoma cruzi polyprenyl synthase, putative 0.0959 0.4523 0.4452
Mycobacterium tuberculosis Probable geranylgeranyl pyrophosphate synthetase IdsA2 (ggppsase) (GGPP synthetase) (geranylgeranyl diphosphate synthase) 0.2097 1 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0067 0.0228 0.01
Echinococcus multilocularis lamin 0.0088 0.0331 0.0321
Schistosoma mansoni lamin 0.0088 0.0331 0.0321
Echinococcus multilocularis decaprenyl diphosphate synthase subunit 1 0.1059 0.5002 0.4997
Mycobacterium ulcerans polyprenyl diphosphate synthetase, GrcC1 0.1059 0.5002 0.4602
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0088 0.0331 0.0331
Echinococcus multilocularis Smad4 0.0026 0.0033 0.0022
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0067 0.0228 0.01
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0067 0.0228 0.01
Echinococcus granulosus intermediate filament protein 0.0088 0.0331 0.0321
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0054 0.0167 0.0135
Echinococcus multilocularis cytoplasmic intermediate filament protein 0.0043 0.0111 0.0101
Echinococcus multilocularis TGF beta signal transducer SmadC 0.0026 0.0033 0.0022
Echinococcus granulosus decaprenyl diphosphate synthase subunit 1 0.1059 0.5002 0.4997
Echinococcus multilocularis prenyl (decaprenyl) diphosphate synthase 0.0715 0.3347 0.334
Schistosoma mansoni farnesyl pyrophosphate synthase 0.2097 1 1
Echinococcus granulosus Smad4 0.0026 0.0033 0.0022
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0066 0.0223 0.0213
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0067 0.0228 0.01
Brugia malayi cytoplasmic intermediate filament protein 0.0047 0.0134 0.0102
Loa Loa (eye worm) intermediate filament protein 0.0088 0.0331 0.0331
Trypanosoma cruzi cysteine peptidase, clan CA, family C1, cathepsin L-like, putative 0.0061 0.02 0.0072
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0067 0.0228 0.01
Brugia malayi latrophilin 2 splice variant baaae 0.0037 0.0085 0.0052
Toxoplasma gondii polyprenyl synthetase superfamily protein 0.2097 1 1
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0036 0.0082 0.0072
Entamoeba histolytica bifunctional short chain isoprenyl diphosphate synthase, putative 0.0715 0.3347 0.6636
Brugia malayi hypothetical protein 0.0036 0.0082 0.0049
Mycobacterium ulcerans geranylgeranyl pyrophosphate synthase 0.2097 1 1
Mycobacterium leprae PROBABLE POLYPRENYL-DIPHOSPHATE SYNTHASE GRCC1 (POLYPRENYL PYROPHOSPHATE SYNTHETASE) 0.1059 0.5002 0.5
Loa Loa (eye worm) hypothetical protein 0.0037 0.0085 0.0085
Echinococcus granulosus lamin 0.0088 0.0331 0.0321
Loa Loa (eye worm) polyprenyl synthetase 0.2097 1 1
Loa Loa (eye worm) hypothetical protein 0.0054 0.0167 0.0167
Trypanosoma cruzi solanesyl-diphosphate synthase, putative 0.1059 0.5002 0.4937
Leishmania major mitochondrial DNA polymerase beta 0.033 0.1493 0.1295
Toxoplasma gondii polyprenyl synthetase superfamily protein 0.1059 0.5002 0.492
Plasmodium vivax geranylgeranyl pyrophosphate synthase 0.2097 1 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0067 0.0228 0.01
Brugia malayi Bromodomain containing protein 0.0042 0.011 0.0077
Trichomonas vaginalis geranylgeranyl diphosphate synthase, putative 0.2097 1 0.5
Loa Loa (eye worm) cytoplasmic intermediate filament protein 0.0047 0.0134 0.0134
Echinococcus granulosus microtubule associated protein 2 0.0757 0.3548 0.3542
Brugia malayi MH2 domain containing protein 0.0385 0.1761 0.1734
Loa Loa (eye worm) PHD-finger family protein 0.0023 0.0016 0.0016
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0156 0.0657 0.0535
Brugia malayi Polyprenyl synthetase family protein 0.1059 0.5002 0.4986
Wolbachia endosymbiont of Brugia malayi geranylgeranyl pyrophosphate synthase 0.1059 0.5002 1
Trypanosoma cruzi polyprenyl synthase, putative 0.0959 0.4523 0.4452
Loa Loa (eye worm) hypothetical protein 0.0045 0.0122 0.0122
Brugia malayi Calcitonin receptor-like protein seb-1 0.0054 0.0167 0.0135
Brugia malayi intermediate filament protein 0.0088 0.0331 0.03
Echinococcus multilocularis microtubule associated protein 2 0.0757 0.3548 0.3542
Onchocerca volvulus 0.0088 0.0331 0.5
Mycobacterium ulcerans geranylgeranyl pyrophosphate synthase 0.2097 1 1
Schistosoma mansoni smad1 5 8 and 0.0026 0.0033 0.0022
Trypanosoma cruzi solanesyl-diphosphate synthase, putative 0.1059 0.5002 0.4937
Brugia malayi Intermediate filament tail domain containing protein 0.0088 0.0331 0.03
Echinococcus granulosus geranylgeranyl pyrophosphate synthase 0.0959 0.4523 0.4518
Trypanosoma cruzi cysteine peptidase, putative 0.0067 0.0228 0.01
Schistosoma mansoni glutathione synthetase 0.0715 0.3347 0.334
Schistosoma mansoni hypothetical protein 0.0036 0.0082 0.0072
Loa Loa (eye worm) MH2 domain-containing protein 0.0026 0.0033 0.0033
Loa Loa (eye worm) MH2 domain-containing protein 0.0385 0.1761 0.1761
Echinococcus granulosus TGF beta signal transducer SmadC 0.0026 0.0033 0.0022
Loa Loa (eye worm) hypothetical protein 0.0041 0.0104 0.0104
Trypanosoma cruzi major cysteine proteinase, putative 0.0053 0.0159 0.003
Mycobacterium tuberculosis Possible polyprenyl synthetase IdsB (polyprenyl transferase) (polyprenyl diphosphate synthase) 0.0715 0.3347 0.2814
Echinococcus granulosus smad 0.0026 0.0033 0.0022
Echinococcus multilocularis mothers against decapentaplegic 5 0.0026 0.0033 0.0022
Echinococcus granulosus cytoplasmic intermediate filament protein 0.0043 0.0111 0.0101
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.033 0.1493 0.1381
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.004 0.0097 0.0087
Loa Loa (eye worm) hypothetical protein 0.0041 0.0104 0.0104
Mycobacterium tuberculosis Probable polyprenyl-diphosphate synthase GrcC1 (polyprenyl pyrophosphate synthetase) 0.0344 0.1562 0.0885
Brugia malayi PHD-finger family protein 0.0027 0.0038 0.0006
Loa Loa (eye worm) hypothetical protein 0.0047 0.0133 0.0133
Loa Loa (eye worm) hypothetical protein 0.0078 0.0282 0.0282
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0066 0.0223 0.0213
Echinococcus granulosus prenyl decaprenyl diphosphate synthase 0.0715 0.3347 0.334
Echinococcus granulosus farnesyl pyrophosphate synthase 0.2097 1 1
Loa Loa (eye worm) hypothetical protein 0.0043 0.0111 0.0111
Leishmania major polyprenyl synthase, putative 0.0959 0.4523 0.4396
Giardia lamblia Farnesyl diphosphate synthase 0.2097 1 0.5
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0067 0.0228 0.01
Plasmodium falciparum geranylgeranyl pyrophosphate synthase, putative 0.2097 1 1
Loa Loa (eye worm) transcription factor SMAD2 0.0385 0.1761 0.1761
Schistosoma mansoni Smad4 0.0026 0.0033 0.0022
Trypanosoma cruzi cysteine peptidase, putative 0.0067 0.0228 0.01
Loa Loa (eye worm) polyprenyl synthetase 0.1059 0.5002 0.5002

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 21.1923 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Kappa. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588638] ChEMBL. No reference

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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