TDR Targets

Basic information

Technical information

TDR Targets ID: 21899
Name: [4-[(2S)-2-acetamido-3-[[1-[[(2S)-4-amino-1-[ 3-(2-hydroxynaphthalen-1-yl)propylamino]-1,4- dioxobutan-2-yl]carbamoyl]cyclohexyl]amino]-3 -oxopropyl]phenyl]methylphosphonic acid
MW: 723.752 | Formula: C36H46N5O9P
H donors: 8 H acceptors: 9 LogP: 1.23 Rotable bonds: 20
Rule of 5 violations (Lipinski): 3
SMILES: NC(=O)C[C@@H](C(=O)NCCCc1c(O)ccc2c1cccc2)NC(=O)C1(CCCCC1)NC(=O)[C@H](Cc1ccc(cc1)CP(=O)(O)O)NC(=O)C
InChi: 1S/C36H46N5O9P/c1-23(42)39-29(20-24-11-13-25(14-12-24)22-51(48,49)50)34(46)41-36(17-5-2-6-18-36)35(47)40-30(21-32(37)44)33(45)38-19-7-10-28-27-9-4-3-8-26(27)15-16-31(28)43/h3-4,8-9,11-16,29-30,43H,2,5-7,10,17-22H2,1H3,(H2,37,44)(H,38,45)(H,39,42)(H,40,47)(H,41,46)(H2,48,49,50)/t29-,30-/m0/s1
InChiKey: DXUDLEHAROCUHM-KYJUHHDHSA-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

[4-[(2S)-2-acetamido-3-[[1-[[(1S)-3-amino-1-[3-(2-hydroxy-1-naphthyl)propylcarbamoyl]-3-oxo-propyl]carbamoyl]cyclohexyl]amino]-3-oxo-propyl]phenyl]methylphosphonic acid
[4-[(2S)-2-acetamido-3-[[1-[[[(1S)-3-amino-1-[[3-(2-hydroxy-1-naphthyl)propylamino]-oxomethyl]-3-oxopropyl]amino]-oxomethyl]cyclohexyl]amino]-3-oxopropyl]phenyl]methylphosphonic acid
[4-[(2S)-2-acetamido-3-[[1-[[(2S)-4-azanyl-1-[3-(2-hydroxynaphthalen-1-yl)propylamino]-1,4-dioxo-butan-2-yl]carbamoyl]cyclohexyl]amino]-3-oxo-propyl]phenyl]methylphosphonic acid
[4-[(2S)-2-acetamido-3-[[1-[[(1S)-3-amino-1-[3-(2-hydroxy-1-naphthyl)propylcarbamoyl]-3-keto-propyl]carbamoyl]cyclohexyl]amino]-3-keto-propyl]benzyl]phosphonic acid
CGP 78850
[4-[(2S)-2-acetamido-3-[[1-[[(2S)-4-amino-1-[3-(2-hydroxynaphthalen-1-yl)propylamino]-1,4-dioxo-butan-2-yl]carbamoyl]cyclohexyl]amino]-3-oxo-propyl]phenyl]methylphosphonic acid

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
Echinococcus multilocularis	growth factor receptor bound protein 2	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
Loa Loa (eye worm)	sex muscle abnormal protein 5	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
Schistosoma mansoni	growth factor receptor-bound protein	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
Echinococcus granulosus	growth factor receptor bound protein 2	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

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
Schistosoma mansoni	proto-oncogene tyrosine-protein kinase abl1	0.0012	0.0082	0.0082
Echinococcus granulosus	peter pan	0.0061	0.3523	0.3523
Echinococcus granulosus	zinc finger protein 598	0.006	0.3496	0.3496
Brugia malayi	Brix domain containing protein	0.0061	0.3523	0.3523
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.0012	0.0082	0.0082
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.0012	0.0082	0.0082
Echinococcus granulosus	tyrosine protein kinase Src42A	0.0012	0.0082	0.0082
Brugia malayi	Variant SH3 domain containing protein	0.0012	0.0082	0.0082
Loa Loa (eye worm)	variant SH3 domain-containing protein	0.0012	0.0082	0.0082
Echinococcus multilocularis	growth factor receptor bound protein 2	0.0152	1	1
Brugia malayi	Variant SH3 domain containing protein	0.0012	0.0082	0.0082
Echinococcus granulosus	NCK adaptor protein	0.0012	0.0082	0.0082
Echinococcus multilocularis	zinc finger protein 598	0.006	0.3496	0.3496
Echinococcus multilocularis	tyrosine protein kinase Btk29A	0.0012	0.0082	0.0082
Schistosoma mansoni	growth factor receptor-bound protein	0.0152	1	1
Echinococcus multilocularis	tyrosine protein kinase Abl	0.0012	0.0082	0.0082
Echinococcus multilocularis	tyrosine protein kinase Src42A	0.0012	0.0082	0.0082
Plasmodium vivax	hypothetical protein, conserved	0.0061	0.3523	0.5
Toxoplasma gondii	brix domain-containing protein	0.0061	0.3523	0.5
Schistosoma mansoni	tyrosine kinase	0.0012	0.0082	0.0082
Schistosoma mansoni	tyrosine kinase	0.0012	0.0082	0.0082
Echinococcus granulosus	tyrosine protein kinase Btk29A	0.0012	0.0082	0.0082
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.0012	0.0082	0.0082
Schistosoma mansoni	growth factor receptor-bound protein	0.0152	1	1
Brugia malayi	Tyrosine-protein kinase abl-1	0.0012	0.0082	0.0082
Echinococcus granulosus	growth factor receptor bound protein 2	0.0152	1	1
Echinococcus granulosus	c src tyrosine kinase	0.0012	0.0082	0.0082
Trichomonas vaginalis	ssf, putative	0.0061	0.3523	0.5
Schistosoma mansoni	peter pan-related	0.0061	0.3523	0.3523
Schistosoma mansoni	tyrosine kinase	0.0012	0.0082	0.0082
Loa Loa (eye worm)	sex muscle abnormal protein 5	0.0152	1	1
Schistosoma mansoni	nck2/grb4	0.0012	0.0082	0.0082
Trypanosoma cruzi	peter pan protein, putative	0.0061	0.3523	0.5
Echinococcus multilocularis	tyrosine protein kinase lyn tyrosine protein kinase blk	0.0012	0.0082	0.0082
Brugia malayi	SRC-1	0.0012	0.0082	0.0082
Echinococcus granulosus	tyrosine protein kinase Fyn	0.0012	0.0082	0.0082
Trypanosoma cruzi	peter pan protein, putative	0.0061	0.3523	0.5
Plasmodium falciparum	BRIX domain, putative	0.0061	0.3523	0.5
Loa Loa (eye worm)	brix domain-containing protein	0.0061	0.3523	0.3523
Schistosoma mansoni	adapter molecule crk	0.0012	0.0082	0.0082
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0082	0.0082
Leishmania major	peter pan protein, putative	0.0061	0.3523	0.5
Schistosoma mansoni	proto-oncogene tyrosine-protein kinase src	0.0012	0.0082	0.0082
Echinococcus granulosus	proto oncogene tyrosine protein kinase LCK	0.0012	0.0082	0.0082
Echinococcus multilocularis	tyrosine protein kinase Src64B	0.0012	0.0082	0.0082
Giardia lamblia	Peter pan protein	0.0061	0.3523	0.5
Schistosoma mansoni	peter pan-related	0.0061	0.3523	0.3523
Echinococcus granulosus	tyrosine protein kinase Fyn	0.0012	0.0082	0.0082
Echinococcus granulosus	3'partial\|tyrosine protein kinase Fgr	0.0012	0.0082	0.0082
Schistosoma mansoni	tyrosine kinase	0.0012	0.0082	0.0082
Echinococcus multilocularis	NCK adaptor protein	0.0012	0.0082	0.0082
Echinococcus granulosus	tyrosine protein kinase Fyn	0.0012	0.0082	0.0082
Echinococcus multilocularis	proto oncogene tyrosine protein kinase LCK	0.0012	0.0082	0.0082
Trypanosoma brucei	brix domain containing protein, putative	0.0061	0.3523	0.5
Echinococcus multilocularis	tyrosine protein kinase Fgr	0.0012	0.0082	0.0082
Echinococcus granulosus	tyrosine protein kinase Src64B	0.0012	0.0082	0.0082
Onchocerca volvulus	Peter pan protein homolog	0.0061	0.3523	1
Echinococcus multilocularis	tyrosine protein kinase lyn lyn a protein tyrosine kinase lymphocyte specific protein tyrosine kinase	0.0012	0.0082	0.0082
Echinococcus multilocularis	peter pan	0.0061	0.3523	0.3523
Echinococcus granulosus	tyrosine protein kinase Lyn	0.0012	0.0082	0.0082
Loa Loa (eye worm)	SRC-1	0.0012	0.0082	0.0082
Entamoeba histolytica	brix domain containing protein	0.0061	0.3523	0.5
Echinococcus multilocularis	c src tyrosine kinase	0.0012	0.0082	0.0082

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 43 nM	Inhibitory concentration required against Src homology (SH2) domain of Growth factor receptor bound protein 2 by ELISA binding assay	ChEMBL.	11354377
IC50 (binding)	= 43 nM	Inhibitory concentration required against Src homology (SH2) domain of Growth factor receptor bound protein 2 by ELISA binding assay	ChEMBL.	11354377

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

PubChem: 9940118

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 21899