TDR Targets

Basic information

Technical information

TDR Targets ID: 277951
Name: (2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[( 2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-amino-3- (1H-imidazol-5-yl)propanoyl]amino]propanoyl]a mino]acetyl]amino]propanoyl]amino]-3-methylbu tanoyl]amino]-3-methylbutanoyl]amino]-4-oxobu tanoyl]amino]-4-hydroxy-4-oxobutanoyl]amino]- 4-methylpentanoic acid
MW: 894.971 | Formula: C38H62N12O13
H donors: 13 H acceptors: 14 LogP: -4.8 Rotable bonds: 35
Rule of 5 violations (Lipinski): 4
SMILES: CC(C[C@@H](C(=O)O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1nc[nH]c1)N)C)C)CC(=O)N)CC(=O)O)C
InChi: 1S/C38H62N12O13/c1-16(2)9-25(38(62)63)48-35(59)24(12-28(53)54)46-34(58)23(11-26(40)51)47-36(60)29(17(3)4)50-37(61)30(18(5)6)49-32(56)20(8)44-27(52)14-42-31(55)19(7)45-33(57)22(39)10-21-13-41-15-43-21/h13,15-20,22-25,29-30H,9-12,14,39H2,1-8H3,(H2,40,51)(H,41,43)(H,42,55)(H,44,52)(H,45,57)(H,46,58)(H,47,60)(H,48,59)(H,49,56)(H,50,61)(H,53,54)(H,62,63)/t19-,20-,22-,23-,24-,25-,29-,30-/m0/s1
InChiKey: GWYXFWNTBMUKDE-BYMCBNJWSA-N

Network

Hover on a compound node to display the structore

Target Layer

Model Organisms

Species	Viewmode
Arabidopsis thaliana
Caenorhabditis elegans
Dictyostelium discoideum
Drosophila melanogaster
Escherichia coli
Homo sapiens
Mus musculus
Oryza sativa
Saccharomyces cerevisiae
Schmidtea mediterranea
Other organisms

TDR Pathogens:

Species	Viewmode
Brugia malayi
Chlamydia trachomatis
Echinococcus granulosus
Entamoeba histolytica
Echinococcus multilocularis
Giardia lamblia
Leishmania major
Loa Loa (eye worm)
Mycobacterium leprae
Mycobacterium tuberculosis
Mycobacterium ulcerans
Onchocerca volvulus
Plasmodium falciparum
Plasmodium vivax
Schistosoma mansoni
Trypanosoma brucei
Trypanosoma cruzi
Toxoplasma gondii
Treponema pallidum
Trichomonas vaginalis
Wolbachia endosymbiont of Brugia malayi

Other Pathogens:

Species	Viewmode
Babesia bovis
Candida albicans
Cryptosporidium hominis
Cryptosporidium parvum
Leishmania braziliensis
Leishmania donovani
Leishmania infantum
Leishmania mexicana
Neospora caninum
Plasmodium berghei
Plasmodium knowlesi
Plasmodium yoelii
Schistosoma japonicum
Trypanosoma brucei gambiense
Trypanosoma congolense
Theileria parva

Compound Layer

This is a work in progress. Come back soon to try this features!

Clustering layers

This is a work in progress. Come back soon to try this features!

Synonyms

(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]propanoyl]amino]acetyl]amino]propanoyl]amino]-3-methyl-butanoyl]amino]-3-methyl-butanoyl]amino]-4-oxo-butanoyl]amino]-4-hydroxy-4-oxo-butanoyl]amino]-4-methyl-pentanoic acid
(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)-1-oxopropyl]amino]-1-oxopropyl]amino]-1-oxoethyl]amino]-1-oxopropyl]amino]-3-methyl-1-oxobutyl]amino]-3-methyl-1-oxobutyl]amino]-1,4-dioxobutyl]amino]-4-hydroxy-1,4-dioxobutyl]amino]-4-methylpentanoic acid
(2S)-2-[[(2S)-2-[[(2S)-4-azanyl-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[2-[[(2S)-2-[[(2S)-2-azanyl-3-(1H-imidazol-5-yl)propanoyl]amino]propanoyl]amino]ethanoylamino]propanoyl]amino]-3-methyl-butanoyl]amino]-3-methyl-butanoyl]amino]-4-oxo-butanoyl]amino]-4-hydroxy-4-oxo-butanoyl]amino]-4-methyl-pentanoic acid
(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]propanoyl]amino]acetyl]amino]propanoyl]amino]-3-methyl-butanoyl]amino]-3-methyl-butanoyl]amino]-4-keto-butanoyl]amino]-4-hydroxy-4-keto-butanoyl]amino]-4-methyl-valeric acid
(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-amino-3-(3H-imidazol-4-yl)propanoyl]amino]propanoyl]amino]acetyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]-4-hydroxy-4-oxobutanoyl]amino]-4-methylpentanoic acid
(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-amino-3-(3H-imidazol-4-yl)propanoyl]amino]propanoyl]amino]acetyl]amino]propanoyl]amino]-3-methyl-butanoyl]amino]-3-methyl-butanoyl]amino]-4-oxo-butanoyl]amino]-4-hydroxy-4-oxo-butanoyl]amino]-4-methyl-pentanoic acid
(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-amino-3-(3H-imidazol-4-yl)-1-oxopropyl]amino]-1-oxopropyl]amino]-1-oxoethyl]amino]-1-oxopropyl]amino]-3-methyl-1-oxobutyl]amino]-3-methyl-1-oxobutyl]amino]-1,4-dioxobutyl]amino]-4-hydroxy-1,4-dioxobutyl]amino]-4-methylpentanoic acid
(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-amino-3-(3H-imidazol-4-yl)propanoyl]amino]propanoyl]amino]acetyl]amino]propanoyl]amino]-3-methyl-butanoyl]amino]-3-methyl-butanoyl]amino]-4-keto-butanoyl]amino]-4-hydroxy-4-keto-butanoyl]amino]-4-methyl-valeric acid
(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[2-[[(2S)-2-[[(2S)-2-amino-3-(3H-imidazol-4-yl)propanoyl]amino]propanoyl]amino]ethanoylamino]propanoyl]amino]-3-methyl-butanoyl]amino]-3-methyl-butanoyl]amino]-4-oxo-butanoyl]amino]-4-hydroxy-4-oxo-butanoyl]amino]-4-methyl-pentanoic acid
His-Ala-Gly-Ala-Val-Val-Asn-Asp-Leu
AIDS-227396
AIDS227396

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

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Loa Loa (eye worm)	hypothetical protein	0.0233	0.3538	0.3292
Trypanosoma cruzi	hypothetical protein, conserved	0.0209	0.3142	1
Trichomonas vaginalis	Citrate lyase beta chain, putative	0.0024	0	0.5
Echinococcus granulosus	survival motor neuron protein 1	0.0233	0.3538	1
Trypanosoma brucei	hypothetical protein, conserved	0.0209	0.3142	0.5
Mycobacterium tuberculosis	Probable zinc metalloprotease Zmp1	0.0187	0.2771	1
Schistosoma mansoni	family M13 unassigned peptidase (M13 family)	0.0095	0.1196	0.345
Loa Loa (eye worm)	hypothetical protein	0.0139	0.1941	0.1635
Leishmania major	hypothetical protein, conserved	0.0209	0.3142	1
Mycobacterium ulcerans	zinc metalloprotease	0.0187	0.2771	1
Schistosoma mansoni	family M13 unassigned peptidase (M13 family)	0.0187	0.2771	1
Schistosoma mansoni	hypothetical protein	0.0049	0.0421	0.023
Loa Loa (eye worm)	hypothetical protein	0.0187	0.2771	0.2497
Schistosoma mansoni	hypothetical protein	0.0049	0.0421	0.023
Loa Loa (eye worm)	hypothetical protein	0.0142	0.1997	0.1693
Schistosoma mansoni	Nep2 peptidase (M13 family)	0.0095	0.1196	0.345
Mycobacterium leprae	probable zinc metalloprotease	0.0187	0.2771	0.5
Schistosoma mansoni	hypothetical protein	0.0049	0.0421	0.023
Schistosoma mansoni	neprilysin	0.0049	0.0421	0.023
Brugia malayi	MH2 domain containing protein	0.0117	0.1584	0.1264
Brugia malayi	hypothetical protein	0.0233	0.3538	0.3292
Loa Loa (eye worm)	transcription factor SMAD2	0.0117	0.1584	0.1264
Loa Loa (eye worm)	hypothetical protein	0.0142	0.1997	0.1693
Brugia malayi	Iron-sulfur cluster assembly accessory protein	0.0047	0.0396	0.0032
Echinococcus multilocularis	survival motor neuron protein 1	0.0233	0.3538	1
Schistosoma mansoni	family M13 unassigned peptidase (M13 family)	0.0095	0.1196	0.345
Loa Loa (eye worm)	hypothetical protein	0.0093	0.1167	0.0831
Echinococcus multilocularis	endothelin converting enzyme 1	0.0187	0.2771	0.7833
Loa Loa (eye worm)	hypothetical protein	0.0142	0.1997	0.1693
Loa Loa (eye worm)	hypothetical protein	0.0142	0.1997	0.1693
Schistosoma mansoni	hypothetical protein	0.0049	0.0421	0.023
Schistosoma mansoni	neprilysin-2 (M13 family)	0.0095	0.1196	0.345
Loa Loa (eye worm)	angiotensin-converting enzyme family protein	0.0614	1	1
Loa Loa (eye worm)	peptidase family M13 containing protein	0.0139	0.1941	0.1635
Loa Loa (eye worm)	hypothetical protein	0.0139	0.1941	0.1635
Schistosoma mansoni	hypothetical protein	0.0049	0.0421	0.023
Toxoplasma gondii	peptidase family M13 protein	0.0187	0.2771	0.5
Schistosoma mansoni	family M13 non-peptidase homologue (M13 family)	0.0095	0.1196	0.345
Brugia malayi	Hypothetical zinc metalloproteinase T16A9.4	0.0187	0.2771	0.2497
Onchocerca volvulus		0.0093	0.1167	1
Loa Loa (eye worm)	hypothetical protein	0.0139	0.1941	0.1635
Loa Loa (eye worm)	hypothetical protein	0.0187	0.2771	0.2497
Loa Loa (eye worm)	hypothetical protein	0.0142	0.1997	0.1693
Echinococcus granulosus	endothelin converting enzyme 1	0.0187	0.2771	0.7833
Schistosoma mansoni	survival motor neuron protein	0.0047	0.0396	0.0126
Loa Loa (eye worm)	peptidase family M13 containing protein	0.0139	0.1941	0.1635
Schistosoma mansoni	family M13 unassigned peptidase (M13 family)	0.0049	0.0421	0.023
Brugia malayi	Peptidase family M13 containing protein	0.0187	0.2771	0.2497
Trypanosoma cruzi	hypothetical protein, conserved	0.0209	0.3142	1
Loa Loa (eye worm)	hypothetical protein	0.0142	0.1997	0.1693
Schistosoma mansoni	hypothetical protein	0.0049	0.0421	0.023
Loa Loa (eye worm)	MH2 domain-containing protein	0.0117	0.1584	0.1264
Schistosoma mansoni	hypothetical protein	0.0047	0.0396	0.0126
Loa Loa (eye worm)	hypothetical protein	0.0139	0.1941	0.1635
Loa Loa (eye worm)	hypothetical protein	0.0187	0.2771	0.2497

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 55 uM	Inhibitory activity against HSV-1 Ribonucleoside diphosphate reductase was determined	ChEMBL.	2153825
IC50 (binding)	= 55 uM	Inhibitory activity against HSV-1 Ribonucleoside diphosphate reductase was determined	ChEMBL.	2153825
IC50 (binding)	= 323 uM	Inhibitory activity was determined against HSV-1 Ribonucleoside diphosphate reductase	ChEMBL.	2153825
IC50 (binding)	= 323 uM	Inhibitory activity was determined against HSV-1 Ribonucleoside diphosphate reductase	ChEMBL.	2153825
Relative inhibition (binding)	= 17 %	Relative inhibition of Ribonucleoside diphosphate reductase by the compound compared to HSV-R2-(329-337)	ChEMBL.	2153825
Relative inhibition (binding)	= 17 %	Relative inhibition of Ribonucleoside diphosphate reductase by the compound compared to HSV-R2-(329-337)	ChEMBL.	2153825

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

ChEMBL: CHEMBL350125
PubChem: 6320482

Bibliographic References

1 literature reference was collected for this gene.

If you have references for this compound, please enter them in a user comment (below) or Contact us.

Detailed information for compound 277951