Detailed information for compound 405726

Basic information

Technical information
  • TDR Targets ID: 405726
  • Name: (3S)-3-[[(2S)-6-amino-2-[[2-[[(2S)-2-[[(2S)-2 -[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl) propanoyl]amino]-3-phenylpropanoyl]amino]-5-( diaminomethylideneamino)pentanoyl]amino]-3-(1 H-indol-3-yl)propanoyl]amino]acetyl]amino]hex anoyl]amino]-4-[[(2S)-1-amino-3-methyl-1-oxob utan-2-yl]amino]-4-oxobutanoic acid
  • MW: 1043.18 | Formula: C49H70N16O10
  • H donors: 15 H acceptors: 11 LogP: -4.09 Rotable bonds: 39
    Rule of 5 violations (Lipinski): 4
  • SMILES: NCCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N)C(C)C)CC(=O)O)NC(=O)CNC(=O)[C@H](Cc1c[nH]c2c1cccc2)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]cn1)N)CCCN=C(N)N
  • InChi: 1S/C49H70N16O10/c1-27(2)41(42(52)69)65-48(75)38(22-40(67)68)64-45(72)34(15-8-9-17-50)60-39(66)25-58-44(71)37(20-29-23-57-33-14-7-6-13-31(29)33)63-46(73)35(16-10-18-56-49(53)54)61-47(74)36(19-28-11-4-3-5-12-28)62-43(70)32(51)21-30-24-55-26-59-30/h3-7,11-14,23-24,26-27,32,34-38,41,57H,8-10,15-22,25,50-51H2,1-2H3,(H2,52,69)(H,55,59)(H,58,71)(H,60,66)(H,61,74)(H,62,70)(H,63,73)(H,64,72)(H,65,75)(H,67,68)(H4,53,54,56)/t32-,34-,35-,36-,37-,38-,41-/m0/s1
  • InChiKey: PKXOEKATSLHQSE-OCKVGSONSA-N  


Substructure search Similarity search

Network

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Synonyms

  • (3S)-3-[[(2S)-6-amino-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenyl-propanoyl]amino]-5-guanidino-pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]hexanoyl]amino]-4-[[(1S)-1-carbamoyl-2-methyl-propyl]amino]-4-oxo-butanoic acid
  • (3S)-3-[[(2S)-6-amino-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)-1-oxopropyl]amino]-1-oxo-3-phenylpropyl]amino]-5-guanidino-1-oxopentyl]amino]-3-(1H-indol-3-yl)-1-oxopropyl]amino]-1-oxoethyl]amino]-1-oxohexyl]amino]-4-[[(1S)-1-carbamoyl-2-methylpropyl]amino]-4-oxobutanoic acid
  • (3S)-3-[[(2S)-6-azanyl-2-[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-azanyl-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenyl-propanoyl]amino]-5-[bis(azanyl)methylideneamino]pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]ethanoylamino]hexanoyl]amino]-4-[[(2S)-1-azanyl-3-methyl-1-oxo-butan-2-yl]amino]-4-oxo-butanoic acid
  • (3S)-3-[[(2S)-6-amino-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenyl-propanoyl]amino]-5-guanidino-pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]hexanoyl]amino]-4-[[(1S)-1-carbamoyl-2-methyl-propyl]amino]-4-keto-butyric acid
  • (3S)-3-[[(2S)-6-amino-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(3H-imidazol-4-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]hexanoyl]amino]-4-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
  • (3S)-3-[[(2S)-6-amino-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(3H-imidazol-4-yl)propanoyl]amino]-3-phenyl-propanoyl]amino]-5-guanidino-pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]hexanoyl]amino]-4-[[(1S)-1-carbamoyl-2-methyl-propyl]amino]-4-oxo-butanoic acid
  • (3S)-3-[[(2S)-6-amino-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(3H-imidazol-4-yl)-1-oxopropyl]amino]-1-oxo-3-phenylpropyl]amino]-5-guanidino-1-oxopentyl]amino]-3-(1H-indol-3-yl)-1-oxopropyl]amino]-1-oxoethyl]amino]-1-oxohexyl]amino]-4-[[(1S)-1-carbamoyl-2-methylpropyl]amino]-4-oxobutanoic acid
  • (3S)-3-[[(2S)-6-amino-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(3H-imidazol-4-yl)propanoyl]amino]-3-phenyl-propanoyl]amino]-5-guanidino-pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]hexanoyl]amino]-4-[[(1S)-1-carbamoyl-2-methyl-propyl]amino]-4-keto-butyric acid
  • (3S)-3-[[(2S)-6-amino-2-[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(3H-imidazol-4-yl)propanoyl]amino]-3-phenyl-propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]ethanoylamino]hexanoyl]amino]-4-[[(2S)-1-amino-3-methyl-1-oxo-butan-2-yl]amino]-4-oxo-butanoic acid
  • AIDS211620
  • His-Phe-Arg-Trp-Gly-Lys-Asp-Val-NH2
  • AIDS-211620

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
Loa Loa (eye worm) polyprenyl synthetase 0.0203 0.0477 0.1971
Trypanosoma brucei DNA repair and recombination helicase protein PIF6 0.3152 1 1
Schistosoma mansoni trans-prenyltransferase 0.0203 0.0477 0.0477
Echinococcus multilocularis ATP dependent DNA helicase PIF1 0.3152 1 1
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0108 0.0171 0.0171
Mycobacterium ulcerans geranylgeranyl pyrophosphate synthase 0.0805 0.2421 1
Echinococcus multilocularis prenyl (decaprenyl) diphosphate synthase 0.0203 0.0477 0.0477
Schistosoma mansoni hypothetical protein 0.3152 1 1
Trichomonas vaginalis geranylgeranyl diphosphate synthase, putative 0.0805 0.2421 0.2421
Plasmodium vivax geranylgeranyl pyrophosphate synthase 0.0805 0.2421 1
Leishmania major farnesyl pyrophosphate synthase 0.0805 0.2421 0.2421
Toxoplasma gondii polyprenyl synthetase superfamily protein 0.0203 0.0477 0.1971
Trypanosoma cruzi polyprenyl synthase, putative 0.0203 0.0477 0.0477
Trypanosoma cruzi solanesyl-diphosphate synthase, putative 0.0203 0.0477 0.0477
Leishmania major PIF1 helicase-like protein, putative,DNA repair and recombination protein, mitochondrial precursor, putative 0.3152 1 1
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0108 0.0171 0.0171
Loa Loa (eye worm) geranylgeranyl pyrophosphate synthetase 0.0203 0.0477 0.1971
Echinococcus multilocularis geranylgeranyl pyrophosphate synthase 0.0203 0.0477 0.0477
Mycobacterium tuberculosis Possible two component transcriptional regulatory protein (probably LuxR-family) 0.0206 0.0488 0.0055
Chlamydia trachomatis geranylgeranyl pyrophosphate synthase 0.0203 0.0477 0.5
Brugia malayi geranylgeranyl pyrophosphate synthetase 0.0203 0.0477 0.1668
Trypanosoma brucei farnesyl pyrophosphate synthase 0.0805 0.2421 0.2421
Echinococcus granulosus farnesyl pyrophosphate synthase 0.0805 0.2421 0.2421
Mycobacterium tuberculosis Probable transcriptional regulatory protein 0.0206 0.0488 0.0055
Brugia malayi Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog 0.0116 0.0196 0.0685
Echinococcus multilocularis decaprenyl diphosphate synthase subunit 1 0.0203 0.0477 0.0477
Entamoeba histolytica hypothetical protein, conserved 0.3152 1 1
Echinococcus granulosus decaprenyl diphosphate synthase subunit 1 0.0203 0.0477 0.0477
Trypanosoma cruzi farnesyl pyrophosphate synthase 0.0805 0.2421 0.2421
Brugia malayi Serotonin receptor 0.0941 0.286 1
Loa Loa (eye worm) voltage and ligand gated potassium channel 0.0116 0.0196 0.0809
Mycobacterium tuberculosis Possible nitrate/nitrite response transcriptional regulatory protein NarL 0.0206 0.0488 0.0055
Trichomonas vaginalis geranylgeranyl pyrophosphate synthase, putative 0.0805 0.2421 0.2421
Mycobacterium tuberculosis Probable geranylgeranyl pyrophosphate synthetase IdsA2 (ggppsase) (GGPP synthetase) (geranylgeranyl diphosphate synthase) 0.0805 0.2421 1
Trichomonas vaginalis geranylgeranyl pyrophosphate synthase, putative 0.0805 0.2421 0.2421
Loa Loa (eye worm) polyprenyl synthetase 0.0805 0.2421 1
Trypanosoma cruzi solanesyl-diphosphate synthase 0.0203 0.0477 0.0477
Echinococcus multilocularis farnesyl pyrophosphate synthase 0.0805 0.2421 0.2421
Leishmania major polyprenyl synthase, putative 0.0203 0.0477 0.0477
Brugia malayi Polyprenyl synthetase family protein 0.0203 0.0477 0.1668
Trichomonas vaginalis conserved hypothetical protein 0.3152 1 1
Treponema pallidum octaprenyl-diphosphate synthase 0.0203 0.0477 0.5
Wolbachia endosymbiont of Brugia malayi geranylgeranyl pyrophosphate synthase 0.0203 0.0477 0.5
Mycobacterium tuberculosis Probable transcriptional regulatory protein (probably LuxR/UhpA-family) 0.0206 0.0488 0.0055
Mycobacterium ulcerans putative regulatory protein 0.0206 0.0488 0.0055
Schistosoma mansoni voltage-gated potassium channel 0.0127 0.023 0.023
Schistosoma mansoni geranylgeranyl pyrophosphate synthase 0.0203 0.0477 0.0477
Schistosoma mansoni glutathione synthetase 0.0203 0.0477 0.0477
Mycobacterium ulcerans geranylgeranyl pyrophosphate synthase 0.0805 0.2421 1
Schistosoma mansoni farnesyl pyrophosphate synthase 0.0805 0.2421 0.2421
Trypanosoma cruzi polyprenyl synthase, putative 0.0203 0.0477 0.0477
Mycobacterium ulcerans hypothetical protein 0.0206 0.0488 0.0055
Echinococcus granulosus hypothetical protein 0.14 0.4344 0.4344
Mycobacterium tuberculosis Possible transcriptional regulatory protein 0.0206 0.0488 0.0055
Trypanosoma cruzi solanesyl-diphosphate synthase, putative 0.0203 0.0477 0.0477
Trypanosoma cruzi DNA repair and recombination helicase protein PIF7, putative 0.3152 1 1
Echinococcus granulosus geranylgeranyl pyrophosphate synthase 0.0203 0.0477 0.0477
Trypanosoma cruzi DNA repair and recombination helicase protein PIF6, putative 0.3152 1 1
Trypanosoma brucei solanesyl-diphosphate synthase, putative 0.0203 0.0477 0.0477
Loa Loa (eye worm) hypothetical protein 0.0101 0.0146 0.0605
Entamoeba histolytica DNA repair and recombination protein, putative 0.3152 1 1
Giardia lamblia Farnesyl diphosphate synthase 0.0805 0.2421 0.2421
Toxoplasma gondii polyprenyl synthetase superfamily protein 0.0805 0.2421 1
Mycobacterium tuberculosis Probable transcriptional regulatory protein (LuxR-family) 0.0206 0.0488 0.0055
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0116 0.0196 0.0196
Echinococcus granulosus prenyl decaprenyl diphosphate synthase 0.0203 0.0477 0.0477
Mycobacterium ulcerans two component transcriptional regulator 0.0206 0.0488 0.0055
Mycobacterium leprae PROBABLE TRANSCRIPTIONAL REGULATORY PROTEIN 0.0206 0.0488 1
Mycobacterium ulcerans nitrate/nitrite response regulator protein NarL 0.0206 0.0488 0.0055
Mycobacterium ulcerans two component transcriptional regulatory protein DevR 0.0206 0.0488 0.0055
Giardia lamblia Rrm3p helicase 0.3152 1 1
Brugia malayi Polyprenyl synthetase family protein 0.0805 0.2421 0.8464
Wolbachia endosymbiont of Brugia malayi geranylgeranyl pyrophosphate synthase 0.0203 0.0477 0.5
Echinococcus multilocularis conserved hypothetical protein 0.1379 0.4274 0.4274
Trypanosoma cruzi DNA repair and recombination helicase protein PIF7, putative 0.3152 1 1
Schistosoma mansoni voltage-gated potassium channel 0.0127 0.023 0.023
Leishmania major PIF1 helicase-like protein, putative,DNA repair and recombination protein, mitochondrial precursor, putative 0.3152 1 1
Plasmodium falciparum geranylgeranyl pyrophosphate synthase, putative 0.0805 0.2421 1
Leishmania major solanesyl-diphosphate synthase, putative 0.0203 0.0477 0.0477
Trypanosoma brucei DNA repair and recombination helicase protein PIF7 0.3152 1 1
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0116 0.0196 0.0196
Trypanosoma cruzi farnesyl pyrophosphate synthase, putative 0.0805 0.2421 0.2421

Activities

Activity type Activity value Assay description Source Reference
Inhibition (functional) = 15.7 % Inhibition of Candida albicans at 100 microM concentration. ChEMBL. 12593664
Inhibition (functional) = 15.7 % Inhibition of Candida albicans at 100 microM concentration. ChEMBL. 12593664

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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