Detailed information for compound 405648

Basic information

Technical information
  • TDR Targets ID: 405648
  • Name: (3R)-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-FRYIQZTASA-N  


Substructure search Similarity search

Network

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Synonyms

  • (3R)-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
  • (3R)-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
  • (3R)-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
  • (3R)-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
  • (3R)-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
  • (3R)-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
  • (3R)-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
  • (3R)-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
  • (3R)-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
  • AIDS-211621
  • AIDS211621
  • His-Phe-Arg-Trp-Gly-Lys-D-Asp-Val-NH2

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

Activities

Activity type Activity value Assay description Source Reference
Inhibition (functional) = 5.9 % Inhibition of Candida albicans at 100 microM concentration. ChEMBL. 12593664
Inhibition (functional) = 5.9 % 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.
 
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External resources for this compound

Bibliographic References

1 literature reference was collected for this gene.

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