Detailed information for compound 352790

Basic information

Technical information
  • TDR Targets ID: 352790
  • Name: 2-amino-4-phenylbutanoic acid
  • MW: 179.216 | Formula: C10H13NO2
  • H donors: 2 H acceptors: 2 LogP: -1.05 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: NC(C(=O)O)CCc1ccccc1
  • InChi: 1S/C10H13NO2/c11-9(10(12)13)7-6-8-4-2-1-3-5-8/h1-5,9H,6-7,11H2,(H,12,13)
  • InChiKey: JTTHKOPSMAVJFE-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-amino-4-phenyl-butanoic acid
  • 2-azanyl-4-phenyl-butanoic acid
  • 2-amino-4-phenyl-butyric acid
  • 2-amino-4-phenylbutyric acid
  • 943-73-7
  • 7636-28-4
  • ()-2-Amino-4-phenylbutyric acid
  • 294357_ALDRICH
  • DL-Homophenylalanine
  • 4-Phenylbutyric acid, 2-amino-
  • EINECS 213-403-3
  • L-Homophenylalanine
  • 4-Phenyl-2-aminobutyrate
  • Benzenebutanoic acid, alpha-amino-
  • Benzylalanine
  • Homophenylalanine
  • alpha-Aminobenzenebutanoic acid

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Mus musculus calcium channel, voltage-dependent, alpha2/delta subunit 1 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus granulosus voltage dependent calcium channel subunit Get druggable targets OG5_133164 All targets in OG5_133164
Echinococcus multilocularis voltage dependent calcium channel subunit Get druggable targets OG5_133164 All targets in OG5_133164
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Echinococcus granulosus voltage dependent calcium channel subunit calcium channel, voltage-dependent, alpha2/delta subunit 1 1103 aa 1025 aa 23.3 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus multilocularis voltage dependent calcium channel subunit 0.0202 0.3466 0.3356
Leishmania major hypothetical protein, conserved 0.0039 0.0204 0.9218
Trypanosoma brucei hypothetical protein, conserved 0.0039 0.0204 0.9218
Echinococcus granulosus lamin dm0 0.0054 0.0507 0.0347
Trypanosoma cruzi hypothetical protein, conserved 0.0039 0.0208 1
Trichomonas vaginalis glucosylceramidase, putative 0.0179 0.3019 0.6395
Toxoplasma gondii glycosyl hydrolase, family 31 protein 0.0039 0.0208 1
Trichomonas vaginalis maltase-glucoamylase, putative 0.0039 0.0208 0.0093
Echinococcus granulosus intermediate filament protein 0.0054 0.0507 0.0347
Loa Loa (eye worm) transcription factor SMAD2 0.0241 0.4253 0.4726
Mycobacterium tuberculosis Probable esterase/lipase LipP 0.0039 0.0204 0.0268
Trichomonas vaginalis alpha-glucosidase, putative 0.0039 0.0208 0.0093
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.0178 0.2989 0.3321
Trichomonas vaginalis glucosylceramidase, putative 0.017 0.2835 0.5982
Loa Loa (eye worm) hypothetical protein 0.0039 0.0204 0.0227
Echinococcus granulosus voltage dependent calcium channel subunit 0.0443 0.8323 0.8295
Schistosoma mansoni hypothetical protein 0.0104 0.1507 0.1415
Loa Loa (eye worm) hypothetical protein 0.0477 0.8999 1
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0097 0.1369 0.1522
Echinococcus multilocularis survival motor neuron protein 1 0.0477 0.8999 0.8982
Echinococcus multilocularis geminin 0.0527 1 1
Schistosoma mansoni survival motor neuron protein 0.0097 0.1369 0.1275
Loa Loa (eye worm) beta-lactamase 0.0039 0.0204 0.0227
Entamoeba histolytica glycosyl hydrolase, family 31 protein 0.0039 0.0208 1
Trichomonas vaginalis glucosylceramidase, putative 0.0259 0.4627 1
Trichomonas vaginalis alpha-glucosidase, putative 0.0039 0.0208 0.0093
Entamoeba histolytica glycosyl hydrolase, family 31 protein 0.0039 0.0208 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.005 0.0429 0.0476
Schistosoma mansoni alpha glucosidase 0.0039 0.0208 0.0101
Mycobacterium leprae conserved hypothetical protein 0.0039 0.0204 1
Echinococcus multilocularis lamin 0.0054 0.0507 0.0347
Schistosoma mansoni inositol monophosphatase 0.0037 0.0166 0.0059
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0039 0.0204 0.0227
Trichomonas vaginalis glucosylceramidase, putative 0.017 0.2835 0.5982
Loa Loa (eye worm) hypothetical protein 0.0039 0.0204 0.0227
Schistosoma mansoni dihydropyridine-sensitive l-type calcium channel 0.0193 0.3301 0.3228
Trypanosoma cruzi hypothetical protein, conserved 0.0039 0.0204 0.9218
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.005 0.0429 0.0476
Trichomonas vaginalis neutral alpha-glucosidase ab precursor, putative 0.0039 0.0208 0.0093
Echinococcus multilocularis lysosomal alpha glucosidase 0.0178 0.2989 0.2871
Mycobacterium tuberculosis Conserved protein 0.0039 0.0204 0.0268
Schistosoma mansoni dihydropyridine-sensitive l-type calcium channel 0.0098 0.1374 0.128
Schistosoma mansoni mucolipin 0.0066 0.0741 0.064
Brugia malayi beta-lactamase family protein 0.0039 0.0204 0.0227
Trichomonas vaginalis glucosylceramidase, putative 0.0259 0.4627 1
Echinococcus multilocularis voltage dependent calcium channel subunit 0.0443 0.8323 0.8295
Brugia malayi Cache domain containing protein 0.0089 0.1208 0.1343
Mycobacterium tuberculosis Conserved protein 0.0039 0.0204 0.0268
Brugia malayi latrophilin 2 splice variant baaae 0.0035 0.0108 0.012
Loa Loa (eye worm) hypothetical protein 0.0039 0.0204 0.0227
Trichomonas vaginalis esterase, putative 0.0039 0.0204 0.0086
Trichomonas vaginalis glucosylceramidase, putative 0.017 0.2835 0.5982
Schistosoma mansoni inositol monophosphatase 0.0037 0.0166 0.0059
Brugia malayi MH2 domain containing protein 0.0241 0.4253 0.4726
Leishmania major alpha glucosidase II subunit, putative 0.0039 0.0208 1
Trichomonas vaginalis penicillin-binding protein, putative 0.0039 0.0204 0.0086
Echinococcus granulosus lamin 0.0054 0.0507 0.0347
Schistosoma mansoni alpha-glucosidase 0.0153 0.2491 0.2409
Loa Loa (eye worm) inositol-1 0.0037 0.0166 0.0184
Toxoplasma gondii ABC1 family protein 0.0039 0.0204 0.9218
Trichomonas vaginalis glucosylceramidase, putative 0.0259 0.4627 1
Mycobacterium ulcerans beta-lactamase 0.0039 0.0204 1
Mycobacterium tuberculosis Probable hydrolase 0.0039 0.0204 0.0268
Echinococcus multilocularis musashi 0.0054 0.0507 0.0347
Mycobacterium leprae Probable lipase LipE 0.0039 0.0204 1
Loa Loa (eye worm) hypothetical protein 0.0035 0.0108 0.012
Loa Loa (eye worm) MH2 domain-containing protein 0.0241 0.4253 0.4726
Echinococcus multilocularis lamin dm0 0.0054 0.0507 0.0347
Schistosoma mansoni alpha-glucosidase 0.0153 0.2491 0.2409
Trichomonas vaginalis alpha-glucosidase, putative 0.0039 0.0208 0.0093
Echinococcus granulosus lysosomal alpha glucosidase 0.0178 0.2989 0.2871
Schistosoma mansoni lamin 0.0054 0.0507 0.0404
Brugia malayi Intermediate filament tail domain containing protein 0.0054 0.0507 0.0564
Brugia malayi intermediate filament protein 0.0054 0.0507 0.0564
Trichomonas vaginalis glucosylceramidase, putative 0.0179 0.3019 0.6395
Onchocerca volvulus 0.0097 0.1369 0.4429
Echinococcus multilocularis beta LACTamase domain containing family member 0.0039 0.0204 0.0039
Brugia malayi beta-lactamase family protein 0.0039 0.0204 0.0227
Trichomonas vaginalis glucosylceramidase, putative 0.0259 0.4627 1
Schistosoma mansoni mucolipin 0.0061 0.063 0.0528
Loa Loa (eye worm) mucolipin 1 0.0066 0.0741 0.0824
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0251 0.4461 1
Trypanosoma brucei glucosidase, putative 0.0039 0.0208 1
Trichomonas vaginalis D-aminoacylase, putative 0.0039 0.0204 0.0086
Trypanosoma cruzi hypothetical protein, conserved 0.0039 0.0204 0.9218
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0054 0.0507 0.0564
Mycobacterium ulcerans lipase LipD 0.0039 0.0204 1
Brugia malayi Glycosyl hydrolases family 31 protein 0.0039 0.0208 0.0231
Echinococcus granulosus neutral alpha glucosidase AB 0.0039 0.0208 0.0042
Plasmodium vivax hypothetical protein, conserved 0.0039 0.0204 0.5
Trichomonas vaginalis D-aminoacylase, putative 0.0039 0.0204 0.0086
Loa Loa (eye worm) hypothetical protein 0.0039 0.0204 0.0227
Trichomonas vaginalis alpha-glucosidase, putative 0.0039 0.0208 0.0093
Echinococcus granulosus voltage dependent calcium channel subunit 0.0202 0.3466 0.3356
Mycobacterium ulcerans hypothetical protein 0.0039 0.0204 1
Schistosoma mansoni hypothetical protein 0.0527 1 1
Loa Loa (eye worm) hypothetical protein 0.0089 0.1208 0.1343
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0039 0.0204 0.0098
Mycobacterium tuberculosis Probable lipase LipD 0.0039 0.0204 0.0268
Loa Loa (eye worm) hypothetical protein 0.0053 0.0487 0.0542
Schistosoma mansoni intermediate filament proteins 0.0054 0.0507 0.0404
Trichomonas vaginalis glucosylceramidase, putative 0.017 0.2835 0.5982
Brugia malayi Calcitonin receptor-like protein seb-1 0.005 0.0429 0.0476
Loa Loa (eye worm) hypothetical protein 0.005 0.0429 0.0476
Schistosoma mansoni lamin 0.0054 0.0507 0.0404
Trichomonas vaginalis sucrase-isomaltase, putative 0.0039 0.0208 0.0093
Trichomonas vaginalis glucosylceramidase, putative 0.017 0.2835 0.5982
Echinococcus multilocularis mucolipin 3 0.0066 0.0741 0.0585
Loa Loa (eye worm) O-glycosyl hydrolase family 30 protein 0.0259 0.4627 0.5142
Trichomonas vaginalis glucosylceramidase, putative 0.0259 0.4627 1
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0039 0.0204 0.0227
Brugia malayi Inositol-1 0.0037 0.0166 0.0184
Brugia malayi Coelomocyte uptake defective protein 5 0.0066 0.0741 0.0824
Trichomonas vaginalis D-aminoacylase, putative 0.0039 0.0204 0.0086
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0039 0.0204 0.0098
Echinococcus multilocularis neutral alpha glucosidase AB 0.0039 0.0208 0.0042
Schistosoma mansoni serine-rich repeat protein 0.0104 0.1507 0.1415
Mycobacterium ulcerans esterase/lipase LipP 0.0039 0.0204 1
Brugia malayi beta-lactamase 0.0039 0.0204 0.0227
Echinococcus granulosus survival motor neuron protein 1 0.0477 0.8999 0.8982
Onchocerca volvulus 0.0103 0.1482 0.4857
Loa Loa (eye worm) hypothetical protein 0.0039 0.0204 0.0227
Echinococcus granulosus mucolipin 3 0.0066 0.0741 0.0585
Brugia malayi O-Glycosyl hydrolase family 30 protein 0.0259 0.4627 0.5142
Trichomonas vaginalis glucosylceramidase, putative 0.017 0.2835 0.5982
Mycobacterium tuberculosis Possible conserved lipoprotein LpqK 0.0039 0.0204 0.0268
Onchocerca volvulus 0.0054 0.0507 0.1152
Loa Loa (eye worm) intermediate filament protein 0.0054 0.0507 0.0564
Trichomonas vaginalis neutral alpha-glucosidase ab precursor, putative 0.0039 0.0208 0.0093
Trypanosoma cruzi hypothetical protein, conserved 0.0039 0.0208 1
Mycobacterium tuberculosis Probable lipase LipE 0.0039 0.0204 0.0268
Wolbachia endosymbiont of Brugia malayi fructose-1,6-bisphosphatase 0.0037 0.0166 0.5
Loa Loa (eye worm) hypothetical protein 0.0039 0.0204 0.0227
Loa Loa (eye worm) hypothetical protein 0.0054 0.0507 0.0564
Brugia malayi Glycosyl hydrolases family 31 protein 0.0178 0.2989 0.3321
Mycobacterium tuberculosis Probable esterase LipL 0.0039 0.0204 0.0268
Mycobacterium tuberculosis Probable conserved lipoprotein 0.0039 0.0204 0.0268
Echinococcus granulosus beta LACTamase domain containing family member 0.0039 0.0204 0.0039
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.0039 0.0208 0.0231
Trichomonas vaginalis penicillin-binding protein, putative 0.0039 0.0204 0.0086
Brugia malayi hypothetical protein 0.0477 0.8999 1
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0039 0.0204 1
Echinococcus multilocularis lysosomal alpha glucosidase 0.0178 0.2989 0.2871
Mycobacterium tuberculosis Conserved protein 0.0039 0.0204 0.0268
Trichomonas vaginalis glucosylceramidase, putative 0.0259 0.4627 1
Trichomonas vaginalis alpha-glucosidase, putative 0.0039 0.0208 0.0093
Onchocerca volvulus 0.0054 0.0507 0.1152
Schistosoma mansoni hypothetical protein 0.0527 1 1
Onchocerca volvulus Glucosylceramidase homolog 0.017 0.2835 1
Trichomonas vaginalis glucosylceramidase, putative 0.017 0.2835 0.5982
Schistosoma mansoni hypothetical protein 0.0097 0.1369 0.1275

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = -5.27 Displacement of [3H]L-leucine from alpha2delta containing calcium channel in murine brain ChEMBL. 16380257
Ki (binding) = 5.4 uM Displacement of [3H]L-leucine from alpha2delta containing calcium channel in murine brain ChEMBL. 16380257
Ki (binding) = 5.4 uM Displacement of [3H]L-leucine from alpha2delta containing calcium channel in murine brain ChEMBL. 16380257
Log Ki (binding) = -5.27 Displacement of [3H]L-leucine from alpha2delta containing calcium channel in murine brain ChEMBL. 16380257

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.

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