TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 709.722 | Formula: C36H44N3O10P
H donors: 7 H acceptors: 10 LogP: 2.32 Rotable bonds: 20
Rule of 5 violations (Lipinski): 3
SMILES: OC(=O)C[C@@H](C(=O)NCCCc1cccc2c1cccc2)NC(=O)C1(CCCCC1)NC(=O)[C@H](Cc1ccc(cc1)CP(=O)(O)O)CC(=O)O
InChi: 1S/C36H44N3O10P/c40-31(41)21-28(20-24-13-15-25(16-14-24)23-50(47,48)49)33(44)39-36(17-4-1-5-18-36)35(46)38-30(22-32(42)43)34(45)37-19-7-11-27-10-6-9-26-8-2-3-12-29(26)27/h2-3,6,8-10,12-16,28,30H,1,4-5,7,11,17-23H2,(H,37,45)(H,38,46)(H,39,44)(H,40,41)(H,42,43)(H2,47,48,49)/t28-,30+/m1/s1
InChiKey: QBSUVBVVFJXUOM-DGPALRBDSA-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
Homo sapiens	growth factor receptor-bound protein 2	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Schistosoma mansoni	growth factor receptor-bound protein	Get druggable targets OG5_131257	All targets in OG5_131257
Schistosoma japonicum	ko:K04364 growth factor receptor-binding protein 2, putative	Get druggable targets OG5_131257	All targets in OG5_131257
Echinococcus granulosus	growth factor receptor bound protein 2	Get druggable targets OG5_131257	All targets in OG5_131257
Schistosoma mansoni	growth factor receptor-bound protein	Get druggable targets OG5_131257	All targets in OG5_131257
Loa Loa (eye worm)	sex muscle abnormal protein 5	Get druggable targets OG5_131257	All targets in OG5_131257
Schistosoma japonicum	Growth factor receptor-bound protein 2, putative	Get druggable targets OG5_131257	All targets in OG5_131257
Brugia malayi	Sex muscle abnormal protein 5	Get druggable targets OG5_131257	All targets in OG5_131257
Echinococcus multilocularis	growth factor receptor bound protein 2	Get druggable targets OG5_131257	All targets in OG5_131257

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Leishmania major	hypothetical protein, conserved	growth factor receptor-bound protein 2	217 aa	200 aa	23.5 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Onchocerca volvulus		0.0065	0	0.5
Trypanosoma brucei	C2 domain containing protein, putative	0.0065	0	0.5
Trichomonas vaginalis	synaptotagmin 1,2, putative	0.0065	0	0.5
Entamoeba histolytica	C2 domain containing protein	0.0065	0	0.5
Onchocerca volvulus		0.0065	0	0.5
Trypanosoma cruzi	hypothetical protein, conserved	0.0065	0	0.5
Entamoeba histolytica	hypothetical protein, conserved	0.0065	0	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0065	0	0.5
Plasmodium vivax	perforin-like protein 1	0.0227	1	1
Onchocerca volvulus		0.0065	0	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0065	0	0.5
Echinococcus multilocularis	growth factor receptor bound protein 2	0.0152	0.5378	0.5378
Trypanosoma cruzi	hypothetical protein, conserved	0.0065	0	0.5
Brugia malayi	Variant SH3 domain containing protein	0.0071	0.0375	0.0697
Trichomonas vaginalis	conserved hypothetical protein	0.0065	0	0.5
Trichomonas vaginalis	synaptotagmin 1,2, putative	0.0065	0	0.5
Plasmodium falciparum	perforin-like protein 4	0.0227	1	1
Onchocerca volvulus	Multiple C2 domain and transmembrane region protein homolog	0.0065	0	0.5
Echinococcus granulosus	intersectin 2	0.0071	0.0365	0.0365
Trichomonas vaginalis	conserved hypothetical protein	0.0065	0	0.5
Entamoeba histolytica	DENN domain protein	0.0065	0	0.5
Schistosoma mansoni	growth factor receptor-bound protein	0.0152	0.5378	0.5378
Trichomonas vaginalis	ion channel nompc, putative	0.0065	0	0.5
Onchocerca volvulus		0.0065	0	0.5
Trypanosoma cruzi	cAMP binding protein, putative	0.0065	0	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0065	0	0.5
Trichomonas vaginalis	splicing factor 3A subunit, putative	0.0065	0	0.5
Leishmania major	phospholipase c-like protein	0.0065	0	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0065	0	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0065	0	0.5
Leishmania major	hypothetical protein, conserved	0.0065	0	0.5
Trichomonas vaginalis	synaptotagmin, putative	0.0065	0	0.5
Leishmania major	copine i-like protein	0.0065	0	0.5
Trypanosoma cruzi	hypothetical protein, conserved	0.0065	0	0.5
Entamoeba histolytica	protein kinase, putative	0.0065	0	0.5
Onchocerca volvulus		0.0065	0	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0065	0	0.5
Entamoeba histolytica	hypothetical protein	0.0065	0	0.5
Echinococcus granulosus	growth factor receptor bound protein 2	0.0152	0.5378	0.5378
Entamoeba histolytica	hypothetical protein	0.0065	0	0.5
Leishmania major	c2 domain protein, putative	0.0065	0	0.5
Trypanosoma cruzi	Coiled-coil and C2 domain-containing protein	0.0065	0	0.5
Plasmodium vivax	perforin-like protein 2	0.0227	1	1
Trichomonas vaginalis	conserved hypothetical protein	0.0065	0	0.5
Leishmania major	hypothetical protein, conserved	0.0065	0	0.5
Echinococcus multilocularis	macrophage expressed protein	0.0227	1	1
Plasmodium vivax	perforin-like protein 5	0.0227	1	1
Schistosoma mansoni	hypothetical protein	0.0227	1	1
Onchocerca volvulus		0.0065	0	0.5
Leishmania major	hypothetical protein, conserved	0.0065	0	0.5
Loa Loa (eye worm)	variant SH3 domain-containing protein	0.0071	0.0375	0.0697
Trichomonas vaginalis	conserved hypothetical protein	0.0065	0	0.5
Toxoplasma gondii	MAC/Perforin domain-containing protein	0.0227	1	1
Trichomonas vaginalis	copine, putative	0.0065	0	0.5
Trichomonas vaginalis	synaptotagmin, putative	0.0065	0	0.5
Onchocerca volvulus	Putative cc2d1b protein	0.0065	0	0.5
Trichomonas vaginalis	synaptotagmin 1,2, putative	0.0065	0	0.5
Onchocerca volvulus		0.0065	0	0.5
Trypanosoma cruzi	C2 domain containing protein, putative	0.0065	0	0.5
Plasmodium vivax	perforin-like protein 3	0.0227	1	1
Trichomonas vaginalis	conserved hypothetical protein	0.0065	0	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0065	0	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0065	0	0.5
Schistosoma mansoni	growth factor receptor-bound protein	0.0152	0.5378	0.5378
Entamoeba histolytica	protein kinase, putative	0.0065	0	0.5
Trichomonas vaginalis	calcium-dependent lipid-binding protein, putative	0.0065	0	0.5
Plasmodium vivax	perforin-like protein 4	0.0227	1	1
Entamoeba histolytica	C2 domain containing protein	0.0065	0	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0065	0	0.5
Trichomonas vaginalis	synaptotagmin, putative	0.0065	0	0.5
Brugia malayi	Sex muscle abnormal protein 5	0.0152	0.5378	1
Leishmania major	c2 domain protein, putative	0.0065	0	0.5
Entamoeba histolytica	hypothetical protein	0.0065	0	0.5
Leishmania major	hypothetical protein, conserved	0.0065	0	0.5
Trypanosoma cruzi	C2 domain/Ankyrin repeats (3 copies), putative	0.0065	0	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0065	0	0.5
Echinococcus multilocularis	intersectin 2	0.0071	0.0365	0.0365
Trichomonas vaginalis	synaptotagmin 1, 3, C.elegans, putative	0.0065	0	0.5
Trypanosoma cruzi	hypothetical protein, conserved	0.0065	0	0.5
Entamoeba histolytica	hypothetical protein, conserved	0.0065	0	0.5
Plasmodium falciparum	perforin-like protein 3	0.0227	1	1
Trypanosoma brucei	Coiled-coil and C2 domain-containing protein	0.0065	0	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0065	0	0.5
Trichomonas vaginalis	synaptotagmin 1, 3, C.elegans, putative	0.0065	0	0.5
Trichomonas vaginalis	Circumsporozoite protein precursor, putative	0.0065	0	0.5
Entamoeba histolytica	C2 domain containing protein	0.0065	0	0.5
Trichomonas vaginalis	copine, putative	0.0065	0	0.5
Trichomonas vaginalis	vab10 spectraplakin, putative	0.0065	0	0.5
Entamoeba histolytica	C2 domain containing protein	0.0065	0	0.5
Trypanosoma brucei	predicted C2 domain protein	0.0065	0	0.5
Trypanosoma brucei	C2 domain containing protein, putative	0.0065	0	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0065	0	0.5
Entamoeba histolytica	C2 domain containing protein	0.0065	0	0.5
Leishmania major	hypothetical protein, conserved	0.0065	0	0.5
Entamoeba histolytica	hypothetical protein	0.0065	0	0.5
Toxoplasma gondii	perforin-like protein PLP1	0.0227	1	1
Trypanosoma cruzi	hypothetical protein, conserved	0.0065	0	0.5
Trypanosoma brucei	hypothetical protein, conserved	0.0065	0	0.5
Entamoeba histolytica	calcium-binding protein, putative	0.0065	0	0.5
Trichomonas vaginalis	annexin VII, putative	0.0065	0	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0065	0	0.5
Trypanosoma brucei	predicted C2 domain protein	0.0065	0	0.5
Trypanosoma brucei	C2 domain containing protein, putative	0.0065	0	0.5
Trypanosoma brucei	hypothetical protein, conserved	0.0065	0	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0065	0	0.5
Trypanosoma cruzi	cytoskeleton associated protein, putative	0.0065	0	0.5
Plasmodium falciparum	perforin-like protein 2	0.0227	1	1
Trypanosoma brucei	predicted C2 domain protein	0.0065	0	0.5
Trichomonas vaginalis	synaptotagmin, putative	0.0065	0	0.5
Plasmodium falciparum	perforin-like protein 1	0.0227	1	1
Trypanosoma cruzi	phosphoinositide-specific phospholipase C, putative	0.0065	0	0.5
Entamoeba histolytica	C2 domain containing protein	0.0065	0	0.5
Trypanosoma cruzi	hypothetical protein, conserved	0.0065	0	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0065	0	0.5
Trypanosoma brucei	phosphoinositide-specific phospholipase C	0.0065	0	0.5
Trypanosoma brucei	synaptotagmin, putative	0.0065	0	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0065	0	0.5
Plasmodium falciparum	perforin-like protein 5	0.0227	1	1
Trichomonas vaginalis	copine, putative	0.0065	0	0.5
Trypanosoma brucei	C2 domain containing protein, putative	0.0065	0	0.5
Trichomonas vaginalis	Proline-rich protein, putative	0.0065	0	0.5
Trichomonas vaginalis	synaptotagmin, putative	0.0065	0	0.5
Entamoeba histolytica	hypothetical protein	0.0065	0	0.5
Onchocerca volvulus		0.0065	0	0.5
Trypanosoma cruzi	synaptotagmin, putative	0.0065	0	0.5
Trypanosoma brucei	C2 domain/Ankyrin repeats (3 copies), putative	0.0065	0	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0065	0	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0065	0	0.5
Entamoeba histolytica	hypothetical protein	0.0065	0	0.5
Entamoeba histolytica	C2 domain containing protein	0.0065	0	0.5
Trichomonas vaginalis	synaptotagmin, putative	0.0065	0	0.5
Leishmania major	hypothetical protein, conserved	0.0065	0	0.5
Leishmania major	hypothetical protein, conserved	0.0065	0	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0065	0	0.5
Entamoeba histolytica	C2 domain protein, putative	0.0065	0	0.5
Leishmania major	hypothetical protein, conserved	0.0065	0	0.5
Trypanosoma cruzi	cytoskeleton associated protein, putative	0.0065	0	0.5
Trichomonas vaginalis	copine, putative	0.0065	0	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0065	0	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0065	0	0.5
Trichomonas vaginalis	synaptotagmin, putative	0.0065	0	0.5
Trichomonas vaginalis	copine, putative	0.0065	0	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0065	0	0.5
Entamoeba histolytica	C2 domain containing protein	0.0065	0	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0065	0	0.5
Trypanosoma brucei	cAMP binding protein, putative	0.0065	0	0.5
Entamoeba histolytica	Rap/Ran GTPase activating protein, putative	0.0065	0	0.5
Entamoeba histolytica	C2 domain containing protein	0.0065	0	0.5
Trichomonas vaginalis	ankyrin repeat-containing protein, putative	0.0065	0	0.5
Trypanosoma cruzi	synaptotagmin, putative	0.0065	0	0.5
Loa Loa (eye worm)	sex muscle abnormal protein 5	0.0152	0.5378	1
Echinococcus granulosus	macrophage expressed protein	0.0227	1	1
Trypanosoma cruzi	hypothetical protein, conserved	0.0065	0	0.5

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 8 nM	Displacement of biotin-Ahx-PSpYVNVQN from Grb2-SH2 by competition binding assay	ChEMBL.	21271718

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: CHEMBL1672710

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 1504248