TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 711.722 | Formula: C32H41N9O10
H donors: 9 H acceptors: 9 LogP: -3.97 Rotable bonds: 18
Rule of 5 violations (Lipinski): 3
SMILES: O=C(N[C@H](C(=O)O)Cc1c[nH]c2c1cccc2)N[C@H](C(=O)N[C@@H]([C@@H](N(C(=O)[C@@H](N)C)C)C)C(=O)N/C=C/1\O[C@H]([C@@H](C1)O)n1ccc(=O)[nH]c1=O)C
InChi: 1S/C32H41N9O10/c1-15(33)28(46)40(4)17(3)25(27(45)35-14-19-12-23(42)29(51-19)41-10-9-24(43)38-32(41)50)39-26(44)16(2)36-31(49)37-22(30(47)48)11-18-13-34-21-8-6-5-7-20(18)21/h5-10,13-17,22-23,25,29,34,42H,11-12,33H2,1-4H3,(H,35,45)(H,39,44)(H,47,48)(H2,36,37,49)(H,38,43,50)/b19-14-/t15-,16-,17-,22-,23+,25-,29+/m0/s1
InChiKey: PBFVZISIBPPZNE-SYZWNRCCSA-N

Network

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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

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Clustering layers

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Staphylococcus aureus	Phospho-N-acetylmuramoyl-pentapeptide-transferase	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Treponema pallidum	phospho-N-acetylmuramoyl-pentapeptide-transferase (mraY)	Get druggable targets OG5_131597	All targets in OG5_131597
Mycobacterium leprae	Probable phospho-N-acetylmuramoyl-pentappeptidetransferase MurX	Get druggable targets OG5_131597	All targets in OG5_131597
Chlamydia trachomatis	phospho-N-acetylmuramoyl-pentapeptide-transferase	Get druggable targets OG5_131597	All targets in OG5_131597
Mycobacterium ulcerans	phospho-N-acetylmuramoyl-pentapeptide-transferase	Get druggable targets OG5_131597	All targets in OG5_131597
Wolbachia endosymbiont of Brugia malayi	phospho-N-acetylmuramoyl-pentapeptide-transferase	Get druggable targets OG5_131597	All targets in OG5_131597
Mycobacterium tuberculosis	Probable phospho-N-acetylmuramoyl-pentappeptidetransferase MurX	Get druggable targets OG5_131597	All targets in OG5_131597

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Echinococcus granulosus	UDP N acetylglucosamine dolichyl phosphate	Phospho-N-acetylmuramoyl-pentapeptide-transferase	321 aa	284 aa	23.2 %
Mycobacterium tuberculosis	Probable undecapaprenyl-phosphate alpha-N-acetylglucosaminyltransferase Rfe (UDP-GlcNAc transferase)	Phospho-N-acetylmuramoyl-pentapeptide-transferase	321 aa	320 aa	28.1 %
Trichomonas vaginalis	glucosaminephosphotransferase, putative	Phospho-N-acetylmuramoyl-pentapeptide-transferase	321 aa	285 aa	23.5 %
Mycobacterium ulcerans	undecapaprenyl-phosphate alpha-N-acetylglucosaminyltransferase Rfe	Phospho-N-acetylmuramoyl-pentapeptide-transferase	321 aa	323 aa	27.6 %
Echinococcus multilocularis	UDP N acetylglucosamine dolichyl phosphate	Phospho-N-acetylmuramoyl-pentapeptide-transferase	321 aa	284 aa	22.9 %
Mycobacterium leprae	PROBABLE UNDECAPAPRENYL-PHOSPHATE ALPHA-N-ACETYLGLUCOSAMINYLTRANSFERASE RFE (UDP-GlcNAc TRANSFERASE)	Phospho-N-acetylmuramoyl-pentapeptide-transferase	321 aa	321 aa	26.5 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Entamoeba histolytica	ATP-binding cassette protein, putative	0.0026	0.0204	0.2518
Schistosoma mansoni	UDP-N-acetylglucosamine--dolichyl-phosphate N-acetylglucosaminephosphotransferase	0.0056	0.0809	1
Trichomonas vaginalis	ATP-binding cassette transporter, putative	0.0032	0.0308	0.3805
Entamoeba histolytica	P-glycoprotein-5	0.0048	0.064	0.7905
Echinococcus granulosus	ATP binding cassette subfamily B MDR:TAP	0.0048	0.064	0.7905
Loa Loa (eye worm)	ABC transporter transmembrane region family protein	0.0026	0.0204	0.2518
Trichomonas vaginalis	abcb9, putative	0.0048	0.064	0.7905
Entamoeba histolytica	P-glycoprotein 6, putative	0.0017	0.0012	0.0148
Leishmania major	ATP-binding cassette protein subfamily C, member 5, putative	0.0026	0.0204	0.2405
Schistosoma mansoni	multidrug resistance protein	0.0026	0.0204	0.2518
Brugia malayi	multidrug Resistance Protein family member (mrp-5), putative	0.0017	0.0012	0.0148
Schistosoma mansoni	multidrug resistance protein	0.0048	0.064	0.7905
Brugia malayi	ABC transporter family protein	0.0017	0.0012	0.0148
Trichomonas vaginalis	taga, putative	0.0048	0.064	0.7905
Echinococcus multilocularis	ATP binding cassette subfamily B (MDR:TAP)	0.0048	0.064	0.7874
Mycobacterium tuberculosis	Probable transmembrane multidrug efflux pump	0.0048	0.064	0.0629
Entamoeba histolytica	ATP-binding cassette protein, putative	0.0026	0.0204	0.2518
Brugia malayi	hypothetical protein	0.0017	0.0012	0.0148
Schistosoma mansoni	multidrug resistance protein	0.0026	0.0204	0.2518
Trypanosoma brucei	multidrug resistance protein E	0.0026	0.0204	0.2405
Toxoplasma gondii	ABC transporter transmembrane region domain-containing protein	0.0026	0.0204	0.2405
Schistosoma mansoni	UDP-N-acetylglucosamine--dolichyl-phosphate N-acetylglucosaminephosphotransferase	0.0056	0.0809	1
Schistosoma mansoni	smdr2	0.0048	0.064	0.7905
Echinococcus multilocularis	multidrug resistance protein 1	0.0048	0.064	0.7874
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0017	0.0012	0.0148
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0012	0.0148
Leishmania major	ATP-binding cassette protein subfamily C, member 2, putative	0.0026	0.0204	0.2405
Echinococcus granulosus	5'partial\|ATP binding cassette sub family B	0.0047	0.0628	0.7757
Brugia malayi	UDP-N-acetylglucosamine-dolichyl-phosphate N-acetylglucosaminephosphotransferase	0.0056	0.0809	1
Brugia malayi	multidrug resistance protein 3	0.0048	0.064	0.7905
Leishmania major	p-glycoprotein	0.0048	0.064	0.7874
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.0048	0.064	0.7905
Leishmania major	ATP-binding cassette protein subfamily C, member 6, putative	0.0026	0.0204	0.2405
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.0048	0.064	0.7905
Echinococcus multilocularis	multidrug resistance protein 1	0.0032	0.0308	0.3712
Giardia lamblia	MRP-like ABC transporter	0.0026	0.0204	0.2518
Entamoeba histolytica	P-glycoprotein-2, putative	0.0048	0.064	0.7905
Trichomonas vaginalis	glucosaminephosphotransferase, putative	0.0056	0.0809	1
Echinococcus granulosus	multidrug resistance protein 1	0.0032	0.0308	0.3805
Toxoplasma gondii	glycosyl transferase, group 4 family protein	0.0056	0.0809	1
Echinococcus granulosus	multidrug resistance associated protein 1	0.0026	0.0204	0.2518
Trypanosoma cruzi	multidrug resistance-associated protein, putative	0.0026	0.0204	0.2405
Echinococcus multilocularis	ATP binding cassette subfamily B (MDR:TAP)	0.0048	0.064	0.7874
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0048	0.064	0.7905
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0192	0.237
Brugia malayi	ABC transporter family protein	0.0017	0.0012	0.0148
Echinococcus multilocularis	ATP binding cassette subfamily B (MDR:TAP)	0.0048	0.064	0.7874
Echinococcus granulosus	multidrug resistance protein 1	0.0048	0.064	0.7905
Giardia lamblia	Multidrug resistance-associated protein 1	0.0026	0.0204	0.2518
Entamoeba histolytica	multidrug resistance protein, putative	0.0026	0.0204	0.2518
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.0048	0.064	0.7905
Echinococcus granulosus	ATP binding cassette sub family B	0.0017	0.0012	0.0148
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0204	0.2518
Echinococcus granulosus	ATP binding cassette subfamily B MDR:TAP	0.0048	0.064	0.7905
Toxoplasma gondii	ATP-binding cassette transporter ABC.B1	0.0048	0.064	0.7874
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0048	0.064	0.7905
Brugia malayi	P-glycoprotein-like protein	0.0017	0.0012	0.0148
Loa Loa (eye worm)	hypothetical protein	0.0047	0.0628	0.7757
Schistosoma mansoni	multidrug resistance protein	0.0048	0.064	0.7905
Trypanosoma cruzi	multidrug resistance protein E, putative	0.0026	0.0204	0.2405
Trichomonas vaginalis	ATP-binding cassette transporter, putative	0.0048	0.064	0.7905
Plasmodium vivax	multidrug resistance protein 1, putative	0.0048	0.064	0.7874
Echinococcus granulosus	ATP binding cassette sub family B	0.0017	0.0012	0.0148
Trypanosoma brucei	p-glycoprotein	0.0026	0.0204	0.2405
Brugia malayi	multidrug resistance related protein 1	0.0026	0.0204	0.2518
Toxoplasma gondii	ABC transporter transmembrane region domain-containing protein	0.0048	0.064	0.7874
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0048	0.064	0.7905
Brugia malayi	ABC transporter	0.0017	0.0012	0.0148
Loa Loa (eye worm)	hypothetical protein	0.0048	0.064	0.7905
Echinococcus multilocularis	multidrug resistance protein 1	0.0048	0.064	0.7874
Echinococcus granulosus	ATP binding cassette subfamily B MDR:TAP	0.0048	0.064	0.7905
Giardia lamblia	UDP-N-acetylglucosamine-dolichyl-phosphateN-acetylglucosaminephosphotransferase	0.0056	0.0809	1
Trypanosoma brucei	multidrug resistance-associated protein, putative	0.0026	0.0204	0.2405
Trypanosoma cruzi	multidrug resistance-associated protein, putative	0.0026	0.0204	0.2405
Entamoeba histolytica	UDP-N-acetylglucosamine--dolichyl-phosphate N-acetylglucosaminephosphotransferase, putative	0.0056	0.0809	1
Brugia malayi	ABC transporter transmembrane region family protein	0.0017	0.0012	0.0148
Echinococcus multilocularis	ATP binding cassette subfamily B (MDR:TAP)	0.0048	0.064	0.7874
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0048	0.064	0.7905
Brugia malayi	ABC transporter transmembrane region family protein	0.0026	0.0204	0.2518
Trichomonas vaginalis	ABC transporter, half transporter, putative	0.0048	0.064	0.7905
Trichomonas vaginalis	ATP-binding cassette transporter, putative	0.0048	0.064	0.7905
Trichomonas vaginalis	ABC transporter, putative	0.0048	0.064	0.7905
Trypanosoma cruzi	UDP-N-acetylglucosamine-dolichyl-phosphate N-acetylglucosaminephosphotransferase, putative	0.0056	0.0809	1
Giardia lamblia	Multidrug resistance-associated protein 1	0.0026	0.0192	0.237
Echinococcus granulosus	multidrug resistance associated protein 7	0.0026	0.0204	0.2518
Giardia lamblia	Multidrug resistance-associated protein 1	0.0026	0.0204	0.2518
Loa Loa (eye worm)	ABC transporter	0.0017	0.0012	0.0148
Mycobacterium ulcerans	phospho-N-acetylmuramoyl-pentapeptide-transferase	0.0511	1	1
Schistosoma mansoni	multidrug resistance protein	0.0017	0.0012	0.0148
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0048	0.064	0.7905
Leishmania major	UDP-N-acetylglucosamine-dolichyl-phosphate N-acetylglucosaminephosphotransferase, putative	0.0056	0.0809	1
Entamoeba histolytica	P-glycoprotein 5, putative	0.0048	0.064	0.7905
Echinococcus granulosus	UDP N acetylglucosamine dolichyl phosphate	0.0056	0.0809	1
Entamoeba histolytica	P-glycoprotein 6, putative	0.0017	0.0012	0.0148
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0048	0.064	0.7905
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.0048	0.064	0.7905
Trichomonas vaginalis	ABC transporter, putative	0.0048	0.064	0.7905
Schistosoma mansoni	ATP-binding cassette sub-family B member 7 mitochondrial precursor (abc7)	0.0017	0.0012	0.0148
Mycobacterium ulcerans	undecapaprenyl-phosphate alpha-N-acetylglucosaminyltransferase Rfe	0.0056	0.0809	0.0798
Trichomonas vaginalis	abcb9, putative	0.0048	0.064	0.7905
Loa Loa (eye worm)	multidrug resistance protein 3	0.0048	0.064	0.7905
Echinococcus multilocularis	UDP N acetylglucosamine dolichyl phosphate	0.0056	0.0809	1
Trichomonas vaginalis	ATP-binding cassette transporter, putative	0.0048	0.064	0.7905
Trichomonas vaginalis	ABC transporter, putative	0.0048	0.064	0.7905
Schistosoma mansoni	multidrug resistance protein	0.0048	0.064	0.7905
Echinococcus granulosus	multidrug resistance protein 1	0.0032	0.0308	0.3805
Leishmania major	ABC-thiol transporter	0.0026	0.0204	0.2405
Echinococcus granulosus	ATP binding cassette subfamily B MDR:TAP	0.0048	0.064	0.7905
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0048	0.064	0.7905
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0204	0.2518
Schistosoma mansoni	multidrug resistance protein	0.0026	0.0204	0.2518
Echinococcus multilocularis	multidrug resistance associated protein 7	0.0026	0.0204	0.2405
Entamoeba histolytica	P-glycoprotein-1	0.0048	0.064	0.7905
Loa Loa (eye worm)	ABC transporter	0.0017	0.0012	0.0148
Giardia lamblia	ABC transporter, putative	0.0026	0.0204	0.2518
Plasmodium falciparum	multidrug resistance protein 1	0.0048	0.064	0.7874
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.0048	0.064	0.7905
Entamoeba histolytica	ABC transporter, putative	0.0026	0.0204	0.2518
Trypanosoma cruzi	UDP-N-acetylglucosamine-dolichyl-phosphate N-acetylglucosaminephosphotransferase, putative	0.0056	0.0809	1
Trypanosoma brucei	multidrug resistance-associated protein, putative	0.0026	0.0204	0.2405
Entamoeba histolytica	ATP-binding cassette protein, putative	0.0026	0.0204	0.2518
Leishmania major	p-glycoprotein e	0.0026	0.0204	0.2405
Loa Loa (eye worm)	hypothetical protein	0.0056	0.0809	1
Trichomonas vaginalis	ATP-binding cassette transporter, putative	0.0048	0.064	0.7905
Wolbachia endosymbiont of Brugia malayi	phospho-N-acetylmuramoyl-pentapeptide-transferase	0.0511	1	1
Mycobacterium tuberculosis	Probable phospho-N-acetylmuramoyl-pentappeptidetransferase MurX	0.0511	1	1
Plasmodium vivax	N-acetylglucosamine-1-phosphate transferase, putative	0.0056	0.0809	1
Leishmania major	ATP-binding cassette protein subfamily C, member 1, putative	0.0026	0.0204	0.2405
Brugia malayi	ABC transporter family protein	0.0017	0.0012	0.0148
Echinococcus granulosus	multidrug resistance protein 1	0.0048	0.064	0.7905
Entamoeba histolytica	P-glycoprotein-2	0.0048	0.064	0.7905
Loa Loa (eye worm)	ABC transporter	0.0017	0.0012	0.0148
Trichomonas vaginalis	abcb9, putative	0.0048	0.064	0.7905
Trichomonas vaginalis	ABC transporter, putative	0.0048	0.064	0.7905
Entamoeba histolytica	P-glyco protein 6, putative	0.0048	0.064	0.7905
Loa Loa (eye worm)	hypothetical protein	0.0048	0.064	0.7905
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.0048	0.064	0.7905
Mycobacterium leprae	Probable phospho-N-acetylmuramoyl-pentappeptidetransferase MurX	0.0511	1	1
Echinococcus granulosus	multidrug resistance protein 1	0.0048	0.064	0.7905
Trichomonas vaginalis	ABC transporter, half transporter, putative	0.0048	0.064	0.7905
Treponema pallidum	phospho-N-acetylmuramoyl-pentapeptide-transferase (mraY)	0.0511	1	0.5
Entamoeba histolytica	P-glycoprotein-2	0.0048	0.064	0.7905
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.0048	0.064	0.7905
Echinococcus multilocularis	multidrug resistance associated protein 1	0.0026	0.0204	0.2405
Trichomonas vaginalis	ATP-binding cassette transporter, putative	0.0048	0.064	0.7905
Onchocerca volvulus		0.0056	0.0809	1
Entamoeba histolytica	hypothetical protein	0.0026	0.0204	0.2518
Plasmodium falciparum	UDP-N-acetylglucosamine--dolichyl-phosphate N-acetylglucosaminephosphotransferase, putative	0.0056	0.0809	1
Trypanosoma brucei	UDP-N-acetylglucosamine-dolichyl-phosphate N-acetylglucosaminephosphotransferase, putative	0.0056	0.0809	1
Schistosoma mansoni	smdr1	0.0017	0.0012	0.0148
Brugia malayi	ABC transporter family protein	0.0048	0.064	0.7905
Entamoeba histolytica	ATP-binding cassette protein, putative	0.0026	0.0204	0.2518
Loa Loa (eye worm)	ATP-binding cassette sub-family B member 2	0.0048	0.064	0.7905
Leishmania major	ATP-binding cassette protein subfamily B, member 2, putative	0.0048	0.064	0.7874
Schistosoma mansoni	multidrug resistance protein	0.0026	0.0204	0.2518
Leishmania major	pentamidine resistance protein 1	0.0026	0.0204	0.2405
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0048	0.064	0.7905
Echinococcus multilocularis	ATP binding cassette subfamily B (MDR:TAP)	0.0048	0.064	0.7874
Echinococcus multilocularis	ATP binding cassette sub family B	0.0047	0.0628	0.7723

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 22 nM	Inhibition of Staphylococcus aureus MraY using UDP-MurNAc-dansylpentapeptide substrate assessed as formation of dansylated lipid I incubated for 3 to 4 hrs by fluorometric assay	ChEMBL.	22677318

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: CHEMBL2048825

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1695484