Detailed information for compound 252107

Basic information

Technical information
  • TDR Targets ID: 252107
  • Name: (2S)-2-azaniumyl-3-(4-phenylmethoxyphenyl)pro panoate
  • MW: 271.311 | Formula: C16H17NO3
  • H donors: 2 H acceptors: 2 LogP: 0.06 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: N[C@H](C(=O)O)Cc1ccc(cc1)OCc1ccccc1
  • InChi: 1S/C16H17NO3/c17-15(16(18)19)10-12-6-8-14(9-7-12)20-11-13-4-2-1-3-5-13/h1-9,15H,10-11,17H2,(H,18,19)/t15-/m0/s1
  • InChiKey: KAFHLONDOVSENM-HNNXBMFYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • (2S)-2-azaniumyl-3-(4-benzyloxyphenyl)propanoate
  • (2S)-2-ammonio-3-(4-benzyloxyphenyl)propanoate
  • (2S)-2-ammonio-3-(4-benzoxyphenyl)propionate
  • (2S)-2-amino-3-(4-phenylmethoxyphenyl)propanoic acid
  • (2S)-2-amino-3-(4-benzyloxyphenyl)propanoic acid
  • (2S)-2-azanyl-3-(4-phenylmethoxyphenyl)propanoic acid
  • (2S)-2-amino-3-(4-benzoxyphenyl)propionic acid
  • (2S)-2-amino-3-[4-(phenylmethoxy)phenyl]propanoic acid
  • (2S)-2-amino-3-[4-(benzyloxy)phenyl]propionic acid
  • 14010_FLUKA
  • 4-Benzyloxy-L-phenylalanine
  • SBB006708
  • (2S)-2-azaniumyl-3-[4-(phenylmethoxy)phenyl]propanoate
  • (2S)-2-ammonio-3-[4-(phenylmethoxy)phenyl]propanoate
  • (2S)-2-ammonio-3-[4-(benzyloxy)phenyl]propionate
  • ZINC00133159

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens peroxisome proliferator-activated receptor gamma Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Echinococcus granulosus ecdysone induced protein 78C peroxisome proliferator-activated receptor gamma 477 aa 447 aa 28.2 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Toxoplasma gondii zinc carboxypeptidase superfamily protein 0.001 0 0.5
Onchocerca volvulus 0.0056 0.3639 1
Leishmania major zinc carboxypeptidase, putative,metallo-peptidase, Clan MC, Family M14 0.001 0 0.5
Toxoplasma gondii zinc carboxypeptidase superfamily protein 0.001 0 0.5
Trypanosoma cruzi Carboxypeptidase-like protein 0.001 0 0.5
Giardia lamblia Nuclear ATP/GTP-binding protein 0.001 0 0.5
Toxoplasma gondii zinc carboxypeptidase, putative 0.001 0 0.5
Trypanosoma cruzi metallo-peptidase, Clan MC, Family M14 0.001 0 0.5
Echinococcus granulosus subfamily M14A unassigned peptidase 0.0056 0.3639 1
Loa Loa (eye worm) hypothetical protein 0.0091 0.6381 0.6381
Leishmania major zinc carboxypeptidase, putative,metallo-peptidase, Clan MC, Family M14 0.001 0 0.5
Brugia malayi Zinc carboxypeptidase family protein 0.001 0 0.5
Trichomonas vaginalis Clan MC, family M14, Zinc carboxypeptidase-like metallopeptidase 0.001 0 0.5
Trypanosoma cruzi metallo-peptidase, Clan MC, Family M14, putative 0.001 0 0.5
Trichomonas vaginalis Clan MC, family M14, Zinc carboxypeptidase-like metallopeptidase 0.001 0 0.5
Plasmodium vivax hypothetical protein, conserved 0.001 0 0.5
Brugia malayi Zinc carboxypeptidase family protein 0.001 0 0.5
Trichomonas vaginalis Clan MC, family M14, Zinc carboxypeptidase-like metallopeptidase 0.001 0 0.5
Trichomonas vaginalis Clan MC, family M14, Zinc carboxypeptidase-like metallopeptidase 0.001 0 0.5
Toxoplasma gondii flagellar/basal body protein 0.001 0 0.5
Echinococcus multilocularis n acetylated alpha linked acidic dipeptidase 2 0.0134 0.9744 1
Leishmania major zinc carboxypeptidase, putative,metallo-peptidase, Clan MC, Family M14 0.001 0 0.5
Echinococcus multilocularis subfamily M14A unassigned peptidase 0.0056 0.3639 0.3734
Loa Loa (eye worm) hypothetical protein 0.0125 0.9044 0.9044
Schistosoma mansoni NAALADASE L peptidase (M28 family) 0.0088 0.6125 1
Schistosoma mansoni subfamily M14A unassigned peptidase (M14 family) 0.0056 0.3639 0.594
Trichomonas vaginalis Clan MC, family M14, Zinc carboxypeptidase-like metallopeptidase 0.001 0 0.5
Trypanosoma brucei Carboxypeptidase-like protein 0.001 0 0.5
Trichomonas vaginalis Clan MC, family M14, Zinc carboxypeptidase-like metallopeptidase 0.001 0 0.5
Brugia malayi Carboxypeptidase A2 precursor 0.001 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0046 0.2885 0.2885
Mycobacterium ulcerans lipoprotein aminopeptidase LpqL 0.0012 0.0201 0.5
Onchocerca volvulus 0.0056 0.3639 1
Mycobacterium tuberculosis Probable lipoprotein aminopeptidase LpqL 0.0012 0.0201 0.5
Trichomonas vaginalis Clan MC, family M14, Zinc carboxypeptidase-like metallopeptidase 0.001 0 0.5
Brugia malayi Zinc carboxypeptidase family protein 0.001 0 0.5
Brugia malayi Zinc carboxypeptidase family protein 0.001 0 0.5
Brugia malayi Zinc carboxypeptidase family protein 0.001 0 0.5
Giardia lamblia Nuclear ATP/GTP-binding protein 0.001 0 0.5
Trichomonas vaginalis Clan MC, family M14, Zinc carboxypeptidase-like metallopeptidase 0.001 0 0.5
Onchocerca volvulus 0.0056 0.3639 1
Trypanosoma brucei metallo-peptidase, Clan MC, Family M14, putative 0.001 0 0.5
Brugia malayi Zinc carboxypeptidase family protein 0.001 0 0.5
Trypanosoma cruzi zinc carboxypeptidase, putative 0.001 0 0.5
Trypanosoma cruzi metallo-peptidase, Clan MC, Family M14, putative 0.001 0 0.5
Onchocerca volvulus Subfamily M14A unassigned peptidase homolog 0.0056 0.3639 1
Giardia lamblia Nuclear ATP/GTP-binding protein 0.001 0 0.5
Brugia malayi Zinc carboxypeptidase family protein 0.001 0 0.5
Trichomonas vaginalis Clan MC, family M14, Zinc carboxypeptidase-like metallopeptidase 0.001 0 0.5
Trypanosoma brucei metallo-peptidase, Clan MC, Family M14, putative 0.001 0 0.5
Trichomonas vaginalis Clan MC, family M14, Zinc carboxypeptidase-like metallopeptidase 0.001 0 0.5
Onchocerca volvulus 0.0056 0.3639 1
Trichomonas vaginalis Clan MC, family M14, Zinc carboxypeptidase-like metallopeptidase 0.001 0 0.5
Brugia malayi Zinc carboxypeptidase family protein 0.001 0 0.5

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) = -5.6 Activation of peroxisome proliferator activated receptor gamma measured by induction of 50% of maximum alkaline phosphatase activity, transfection assay in CV-1 cells ChEMBL. 9836620
Ki (binding) < -5.5 In vitro binding to peroxisome proliferator activated receptor gamma (PPAR gamma) using [3H]-BRL 49653 as radioligand in scintillation proximity assay (SPA) ChEMBL. 9836620
Log EC50 (functional) = 5.6 Activation of peroxisome proliferator activated receptor gamma measured by induction of 50% of maximum alkaline phosphatase activity, transfection assay in CV-1 cells ChEMBL. 9836620
Log Ki (binding) < 5.5 In vitro binding to peroxisome proliferator activated receptor gamma (PPAR gamma) using [3H]-BRL 49653 as radioligand in scintillation proximity assay (SPA) ChEMBL. 9836620

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

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.