Detailed information for compound 511930

Basic information

Technical information
  • TDR Targets ID: 511930
  • Name: (2S)-2-[[[(2S)-1-[(2S)-2-acetamido-3-(1H-imid azol-5-yl)propanoyl]pyrrolidin-2-yl]-hydroxyp hosphoryl]methyl]-3-phenylpropanoic acid
  • MW: 476.463 | Formula: C22H29N4O6P
  • H donors: 4 H acceptors: 7 LogP: 0.04 Rotable bonds: 12
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC(=O)N[C@H](C(=O)N1CCC[C@@H]1P(=O)(C[C@H](C(=O)O)Cc1ccccc1)O)Cc1c[nH]cn1
  • InChi: 1S/C22H29N4O6P/c1-15(27)25-19(11-18-12-23-14-24-18)21(28)26-9-5-8-20(26)33(31,32)13-17(22(29)30)10-16-6-3-2-4-7-16/h2-4,6-7,12,14,17,19-20H,5,8-11,13H2,1H3,(H,23,24)(H,25,27)(H,29,30)(H,31,32)/t17-,19+,20+/m1/s1
  • InChiKey: YWCPOAHEVGIUKQ-HOJAQTOUSA-N  


Substructure search Similarity search

Network

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Synonyms

  • (2S)-2-[[[(2S)-1-[(2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoyl]pyrrolidin-2-yl]-hydroxy-phosphoryl]methyl]-3-phenyl-propanoic acid
  • (2S)-2-[[[(2S)-1-[(2S)-2-acetamido-3-(1H-imidazol-5-yl)-1-oxopropyl]-2-pyrrolidinyl]-hydroxyphosphoryl]methyl]-3-phenylpropanoic acid
  • (2S)-2-[[[(2S)-1-[(2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoyl]pyrrolidin-2-yl]-hydroxy-phosphoryl]methyl]-3-phenyl-propionic acid

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens angiotensin I converting enzyme 2 Starlite/ChEMBL References
Bos taurus Carboxypeptidase A1 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
Candida albicans potential zinc carboxypeptidase similar to S. cerevisiae ECM14 Carboxypeptidase A1   419 aa 361 aa 28.0 %
Echinococcus granulosus subfamily M14A unassigned peptidase Carboxypeptidase A1   419 aa 403 aa 32.3 %
Echinococcus multilocularis subfamily M14A unassigned peptidase Carboxypeptidase A1   419 aa 422 aa 31.3 %
Onchocerca volvulus Carboxypeptidase A1   419 aa 439 aa 30.5 %
Drosophila melanogaster CG4017 gene product from transcript CG4017-RA Carboxypeptidase A1   419 aa 417 aa 35.5 %
Schistosoma japonicum ko:K01290 carboxypeptidase A [EC3.4.17.1], putative Carboxypeptidase A1   419 aa 423 aa 31.7 %
Onchocerca volvulus Vacuolar protein sorting-associated protein 51 homolog Carboxypeptidase A1   419 aa 427 aa 34.0 %
Onchocerca volvulus Carboxypeptidase A1   419 aa 448 aa 29.7 %
Candida albicans potential zinc carboxypeptidase similar to S. cerevisiae ECM14 Carboxypeptidase A1   419 aa 361 aa 28.0 %
Onchocerca volvulus Carboxypeptidase A1   419 aa 422 aa 36.3 %
Onchocerca volvulus Replication factor C subunit 1 homolog Carboxypeptidase A1   419 aa 441 aa 33.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Onchocerca volvulus 0.0068 0 0.5
Onchocerca volvulus 0.0068 0 0.5
Onchocerca volvulus Subfamily M14A unassigned peptidase homolog 0.0068 0 0.5
Loa Loa (eye worm) angiotensin-converting enzyme family protein 0.0196 1 0.5
Schistosoma mansoni retinoic acid receptor RXR 0.0123 0.4277 1
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0123 0.4277 1
Onchocerca volvulus 0.0068 0 0.5
Onchocerca volvulus 0.0068 0 0.5
Echinococcus multilocularis retinoic acid receptor rxr beta a retinoic acid receptor rxr alpha a retinoic acid receptor rxr alpha 0.011 0.3241 1

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 0.7 nM Inhibition of ACE2 (unknown origin) ChEMBL. 18324760
Ki (binding) = 0.7 nM Inhibition of ACE2 (unknown origin) ChEMBL. 18324760
Ki (binding) = 2.1 nM Inhibition of ACE2 (unknown origin) ChEMBL. 18324760
Ki (binding) = 2.1 nM Inhibition of ACE2 (unknown origin) ChEMBL. 18324760
Ki (binding) = 60 nM Inhibition of bovine carboxypeptidase A ChEMBL. 18324760
Ki (binding) = 60 nM Inhibition of bovine carboxypeptidase A ChEMBL. 18324760
Ki (binding) > 10 uM Inhibition of ACE (unknown origin) ChEMBL. 18324760

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.