TDR Targets

Basic information

Technical information

TDR Targets ID: 53880
Name: 2-amino-3-[5,6-dimethyl-1-(phosphonomethyl)be nzimidazol-2-yl]propanoic acid
MW: 327.273 | Formula: C13H18N3O5P
H donors: 4 H acceptors: 6 LogP: -2.92 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: NC(C(=O)O)Cc1nc2c(n1CP(=O)(O)O)cc(c(c2)C)C
InChi: 1S/C13H18N3O5P/c1-7-3-10-11(4-8(7)2)16(6-22(19,20)21)12(15-10)5-9(14)13(17)18/h3-4,9H,5-6,14H2,1-2H3,(H,17,18)(H2,19,20,21)
InChiKey: YVRNGHASPMHOMK-UHFFFAOYSA-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

2-amino-3-[5,6-dimethyl-1-(phosphonomethyl)-2-benzimidazolyl]propanoic acid
2-azanyl-3-[5,6-dimethyl-1-(phosphonomethyl)benzimidazol-2-yl]propanoic acid
2-amino-3-[5,6-dimethyl-1-(phosphonomethyl)benzimidazol-2-yl]propionic acid

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
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0141	0.3449	1
Schistosoma mansoni	hepatocyte nuclear factor 4-alpha (hnf-4-alpha)	0.0067	0.0955	0.2769
Brugia malayi	nuclear receptor NHR-88	0.0067	0.0955	0.2769
Loa Loa (eye worm)	hypothetical protein	0.0141	0.3449	1
Brugia malayi	Nuclear hormone receptor-like 1	0.0074	0.1222	0.3543
Schistosoma mansoni	nuclear hormone receptor	0.0141	0.3449	1
Brugia malayi	Nuclear hormone receptor family member nhr-3	0.0141	0.3449	1
Brugia malayi	ecdysteroid receptor	0.0141	0.3449	1
Brugia malayi	Nuclear hormone receptor family member nhr-40	0.0141	0.3449	1
Brugia malayi	nuclear hormone receptor	0.0067	0.0955	0.2769
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0056	0.0589	0.1707
Trypanosoma cruzi	mitochondrial DNA polymerase beta-PAK, putative	0.0058	0.066	0.0358
Schistosoma mansoni	nuclear hormone receptor	0.0067	0.0955	0.2769
Brugia malayi	nuclear receptor subfamily 1, group D, member 1, putative	0.0067	0.0955	0.2769
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.0141	0.3449	1
Schistosoma mansoni	nuclear receptor nhr-48	0.0067	0.0955	0.2769
Schistosoma mansoni	nuclear receptor	0.0067	0.0955	0.2769
Echinococcus multilocularis	FTZ F1 alpha	0.0141	0.3449	1
Loa Loa (eye worm)	nuclear receptor NHR-67	0.0067	0.0955	0.2769
Loa Loa (eye worm)	hypothetical protein	0.0141	0.3449	1
Echinococcus granulosus	COUP TF:Svp nuclear hormone receptor	0.0141	0.3449	1
Echinococcus multilocularis	thyroid hormone receptor alpha	0.0141	0.3449	1
Loa Loa (eye worm)	nuclear hormone receptor	0.0067	0.0955	0.2769
Trypanosoma brucei	mitochondrial DNA polymerase beta	0.0337	1	1
Schistosoma mansoni	nuclear hormone receptor superfamily protein-related	0.0067	0.0955	0.2769
Toxoplasma gondii	hypothetical protein	0.0054	0.0546	0.5
Brugia malayi	tailless protein	0.0067	0.0955	0.2769
Brugia malayi	nuclear hormone receptor family member odr-7	0.0067	0.0955	0.2769
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.0141	0.3449	1
Schistosoma mansoni	nuclear hormone receptor	0.0067	0.0955	0.2769
Brugia malayi	nuclear hormone receptor family member nhr-6	0.0067	0.0955	0.2769
Brugia malayi	Nuclear hormone receptor family member nhr-41	0.0141	0.3449	1
Brugia malayi	hypothetical protein	0.0074	0.1222	0.3543
Trypanosoma cruzi	mitochondrial DNA polymerase beta-PAK, putative	0.0159	0.4063	0.3871
Loa Loa (eye worm)	hypothetical protein	0.0141	0.3449	1
Loa Loa (eye worm)	hypothetical protein	0.0141	0.3449	1
Echinococcus granulosus	Nuclear hormone receptor family member nhr 41	0.0141	0.3449	1
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0141	0.3449	1
Loa Loa (eye worm)	hypothetical protein	0.0067	0.0955	0.2769
Echinococcus granulosus	FTZ F1 alpha	0.0141	0.3449	1
Schistosoma mansoni	thyroid hormone receptor	0.0141	0.3449	1
Schistosoma mansoni	thyroid hormone receptor	0.0141	0.3449	1
Schistosoma mansoni	retinoic acid receptor RXR	0.0141	0.3449	1
Loa Loa (eye worm)	hypothetical protein	0.0141	0.3449	1
Brugia malayi	orphan nuclear receptor NR2E1	0.0067	0.0955	0.2769
Brugia malayi	Nuclear hormone receptor-like 1	0.0074	0.1222	0.3543
Loa Loa (eye worm)	hypothetical protein	0.0067	0.0955	0.2769
Schistosoma mansoni	photoreceptor-specific nuclear receptor related	0.0141	0.3449	1
Loa Loa (eye worm)	hypothetical protein	0.0067	0.0955	0.2769
Brugia malayi	Nuclear hormone receptor E75	0.0067	0.0955	0.2769
Loa Loa (eye worm)	hypothetical protein	0.0067	0.0955	0.2769
Brugia malayi	hypothetical protein	0.0067	0.0955	0.2769
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0141	0.3449	1
Loa Loa (eye worm)	hypothetical protein	0.0074	0.1222	0.3543
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0141	0.3449	1
Loa Loa (eye worm)	hypothetical protein	0.0074	0.1222	0.3543
Loa Loa (eye worm)	hypothetical protein	0.0074	0.1222	0.3543
Onchocerca volvulus	Steroid hormone receptor family member cnr14 homolog	0.0141	0.3449	1
Echinococcus granulosus	FTZ F1 nuclear receptor protein	0.0141	0.3449	1
Echinococcus multilocularis	ecdysone induced protein 78C	0.0141	0.3449	1
Loa Loa (eye worm)	hypothetical protein	0.0067	0.0955	0.2769
Mycobacterium ulcerans	hypothetical protein	0.0177	0.4665	0.5
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0141	0.3449	1
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0141	0.3449	1
Loa Loa (eye worm)	hypothetical protein	0.0067	0.0955	0.2769
Brugia malayi	Nuclear hormone receptor family member nhr-1	0.0141	0.3449	1
Brugia malayi	nuclear receptor RXR	0.0067	0.0955	0.2769
Trypanosoma cruzi	mitochondrial DNA polymerase beta, putative	0.0337	1	1
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0141	0.3449	1
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0141	0.3449	1
Loa Loa (eye worm)	hypothetical protein	0.0067	0.0955	0.2769
Loa Loa (eye worm)	hypothetical protein	0.0067	0.0955	0.2769
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.0141	0.3449	1
Onchocerca volvulus		0.0141	0.3449	1
Loa Loa (eye worm)	steroid hormone receptor	0.0141	0.3449	1
Mycobacterium tuberculosis	Conserved hypothetical protein	0.0177	0.4665	0.5
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0141	0.3449	1
Echinococcus multilocularis	nuclear receptor subfamily 1 group D	0.0074	0.1222	0.1071
Loa Loa (eye worm)	hypothetical protein	0.0067	0.0955	0.2769
Brugia malayi	nuclear receptor NHR-88	0.0141	0.3449	1
Echinococcus multilocularis	hepatocyte nuclear factor 4 alpha	0.0141	0.3449	1
Brugia malayi	Nuclear hormone receptor family member nhr-14	0.0141	0.3449	1
Loa Loa (eye worm)	nuclear hormone receptor-like 1	0.0074	0.1222	0.3543
Brugia malayi	nuclear receptor NHR-67	0.0067	0.0955	0.2769
Brugia malayi	nuclear hormone receptor	0.0141	0.3449	1
Loa Loa (eye worm)	hypothetical protein	0.0141	0.3449	1
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.0141	0.3449	1
Loa Loa (eye worm)	hypothetical protein	0.0141	0.3449	1
Schistosoma mansoni	ecdysone-induced protein 78c (dr-78)	0.0074	0.1222	0.3543
Schistosoma mansoni	coup transcription factor	0.0141	0.3449	1
Brugia malayi	ecdysone receptor	0.0067	0.0955	0.2769
Brugia malayi	Nuclear hormone receptor-like 1	0.0141	0.3449	1
Brugia malayi	hypothetical protein	0.0074	0.1222	0.3543
Brugia malayi	hypothetical protein	0.0067	0.0955	0.2769
Loa Loa (eye worm)	hypothetical protein	0.0056	0.0589	0.1707
Loa Loa (eye worm)	nuclear receptor nhr-7B	0.0067	0.0955	0.2769
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0141	0.3449	1
Loa Loa (eye worm)	hypothetical protein	0.0067	0.0955	0.2769
Loa Loa (eye worm)	DR-78	0.0067	0.0955	0.2769
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.0141	0.3449	1
Brugia malayi	Steroid receptor seven-up type 2	0.0141	0.3449	1
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0074	0.1222	0.3543
Brugia malayi	Nuclear hormone receptor E75	0.0067	0.0955	0.2769
Loa Loa (eye worm)	hypothetical protein	0.0067	0.0955	0.2769
Echinococcus multilocularis	FTZ F1 nuclear receptor protein	0.0141	0.3449	1
Brugia malayi	conserved hypotetical protein	0.0067	0.0955	0.2769
Echinococcus multilocularis	Nuclear hormone receptor family member nhr 41	0.0141	0.3449	1
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0141	0.3449	1
Loa Loa (eye worm)	hypothetical protein	0.0074	0.1222	0.3543
Onchocerca volvulus	Bile acid receptor homolog	0.0141	0.3449	1
Brugia malayi	Nuclear hormone receptor family member nhr-31	0.0141	0.3449	1
Trypanosoma cruzi	mitochondrial DNA polymerase beta, putative	0.0337	1	1
Trypanosoma brucei	mitochondrial DNA polymerase beta-PAK	0.0159	0.4063	0.3871
Schistosoma mansoni	RAR-like nuclear receptor	0.0141	0.3449	1
Onchocerca volvulus	Protein ultraspiracle homolog	0.0141	0.3449	1
Echinococcus granulosus	nuclear receptor subfamily 1 group D	0.0074	0.1222	0.1071
Brugia malayi	nuclear receptor RXR	0.0074	0.1222	0.3543
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.0141	0.3449	1
Loa Loa (eye worm)	hypothetical protein	0.0067	0.0955	0.2769
Echinococcus granulosus	retinoic acid receptor rxr beta a	0.0141	0.3449	1
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0056	0.0589	0.1707
Brugia malayi	steroid hormone receptor	0.0141	0.3449	1
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.0141	0.3449	1
Schistosoma mansoni	nuclear receptor	0.0067	0.0955	0.2769
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.0141	0.3449	1
Loa Loa (eye worm)	hypothetical protein	0.0141	0.3449	1
Schistosoma mansoni	nuclear receptor 2DBD-gamma	0.0141	0.3449	1
Schistosoma mansoni	Tr4/Tr2 (homologue)	0.0141	0.3449	1
Echinococcus granulosus	hepatocyte nuclear factor 4 alpha	0.0141	0.3449	1
Brugia malayi	photoreceptor-specific nuclear receptor	0.0141	0.3449	1
Brugia malayi	Nuclear hormone receptor family member nhr-49	0.0141	0.3449	1
Echinococcus multilocularis	COUP TF:Svp nuclear hormone receptor	0.0141	0.3449	1
Schistosoma mansoni	steroid hormone receptor ad4bp	0.0141	0.3449	1
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0056	0.0589	0.1707
Echinococcus granulosus	ecdysone induced protein 78C	0.0141	0.3449	1
Schistosoma mansoni	zinc finger protein	0.0067	0.0955	0.2769
Loa Loa (eye worm)	hypothetical protein	0.0074	0.1222	0.3543
Schistosoma mansoni	nuclear hormone receptor nor-1/nor-2	0.0141	0.3449	1
Loa Loa (eye worm)	hypothetical protein	0.0067	0.0955	0.2769

Activities

Activity type	Activity value	Assay description	Source	Reference
ED50 (functional)	mg kg-1	Functional NMDA antagonist activity was confirmed in vivo in mice (intraperitoneally) using an NMDA-induced lethality assay; NT = Not tested	ChEMBL.	11334562
ED50 (functional)	0 mg kg-1	Functional NMDA antagonist activity was confirmed in vivo in mice (intraperitoneally) using an NMDA-induced lethality assay; NT = Not tested	ChEMBL.	11334562
Inhibition (binding)	= 88.5 %	Affinity for the NMDA receptor site was assessed by its ability to displace [3H]-TCP from its binding site in rat brain at a concentration of 100 uM	ChEMBL.	11334562
Inhibition (binding)	= 88.5000000000002 %	Affinity for the NMDA receptor site was assessed by its ability to displace [3H]-TCP from its binding site in rat brain at a concentration of 100 uM	ChEMBL.	11334562
Inhibition (binding)	= 99.7 %	Affinity for the NMDA receptor site was assessed by the ability to displace [3H]-CPP from its binding site in rat synaptic membranes at a concentration of 100 uM	ChEMBL.	11334562
Inhibition (binding)	= 99.7 %	Affinity for the NMDA receptor site was assessed by the ability to displace [3H]-CPP from its binding site in rat synaptic membranes at a concentration of 100 uM	ChEMBL.	11334562

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: CHEMBL39936
PubChem: 19891889

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 53880