Detailed information for compound 233042

Basic information

Technical information
  • TDR Targets ID: 233042
  • Name: (2S)-2-[[(3S,6S)-1-(carboxymethyl)-2-oxo-6-ph enylazepan-3-yl]amino]-4-phenylbutanoic acid
  • MW: 424.49 | Formula: C24H28N2O5
  • H donors: 3 H acceptors: 5 LogP: 0.85 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC(=O)CN1C[C@@H](CC[C@@H](C1=O)N[C@H](C(=O)O)CCc1ccccc1)c1ccccc1
  • InChi: 1S/C24H28N2O5/c27-22(28)16-26-15-19(18-9-5-2-6-10-18)12-14-20(23(26)29)25-21(24(30)31)13-11-17-7-3-1-4-8-17/h1-10,19-21,25H,11-16H2,(H,27,28)(H,30,31)/t19-,20+,21+/m1/s1
  • InChiKey: SRXWWKBGTWHZIG-HKBOAZHASA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • (2S)-2-[[(3S,6S)-1-(carboxymethyl)-2-oxo-6-phenyl-azepan-3-yl]amino]-4-phenyl-butanoic acid
  • (2S)-2-[[(3S,6S)-1-(carboxymethyl)-2-oxo-6-phenyl-3-azepanyl]amino]-4-phenylbutanoic acid
  • (2S)-2-[[(3S,6S)-1-(carboxymethyl)-2-keto-6-phenyl-azepan-3-yl]amino]-4-phenyl-butyric acid

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Oryctolagus cuniculus Angiotensin-converting enzyme Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) angiotensin-converting enzyme family protein Get druggable targets OG5_131988 All targets in OG5_131988
Brugia malayi Angiotensin-converting enzyme family protein Get druggable targets OG5_131988 All targets in OG5_131988
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0075 0.0402 0.129
Giardia lamblia FKBP-type peptidyl-prolyl cis-trans isomerase 0.0265 0.3113 0.5
Trypanosoma cruzi FK506-binding protein (FKBP)-type peptidyl-prolyl isomerase, putative 0.0265 0.3113 1
Loa Loa (eye worm) hypothetical protein 0.0129 0.1164 0.1164
Schistosoma mansoni family C2 unassigned peptidase (C02 family) 0.0059 0.0172 0.0553
Loa Loa (eye worm) bone morphogenetic protein 1b 0.0098 0.0724 0.0724
Loa Loa (eye worm) hypothetical protein 0.0229 0.2593 0.2593
Echinococcus granulosus glycoprotein Antigen 5 0.0075 0.0402 0.129
Loa Loa (eye worm) hypothetical protein 0.0129 0.1164 0.1164
Echinococcus multilocularis thymidylate synthase 0.0115 0.0969 0.3113
Loa Loa (eye worm) hypothetical protein 0.0098 0.0724 0.0724
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.0162 0.1637 0.5081
Trichomonas vaginalis peptidylprolyl isomerase, putative 0.0265 0.3113 1
Echinococcus granulosus thymidylate synthase 0.0115 0.0969 0.3113
Schistosoma mansoni family C2 unassigned peptidase (C02 family) 0.0062 0.021 0.0676
Loa Loa (eye worm) angiotensin-converting enzyme family protein 0.0749 1 1
Brugia malayi Trypsin family protein 0.0129 0.1164 0.1164
Plasmodium falciparum peptidyl-prolyl cis-trans isomerase FKBP35 0.0265 0.3113 1
Brugia malayi Low-density lipoprotein receptor repeat class B containing protein 0.0098 0.0724 0.0724
Echinococcus granulosus laminin 0.0098 0.0724 0.2326
Loa Loa (eye worm) hypothetical protein 0.0098 0.0724 0.0724
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0129 0.1164 0.374
Brugia malayi calpain family protein 1 0.0059 0.0172 0.0172
Echinococcus multilocularis family C2 unassigned peptidase (C02 family) 0.0062 0.021 0.0676
Echinococcus granulosus Mastin 0.0075 0.0402 0.129
Echinococcus granulosus peptidyl prolyl cis trans isomerase FKBP4 0.0229 0.2593 0.8329
Loa Loa (eye worm) hypothetical protein 0.0059 0.0172 0.0172
Schistosoma mansoni immunophilin 0.0265 0.3113 1
Treponema pallidum peptidyl-prolyl cis-trans isomerase, FKBP-type, 22 kDa (fklB) 0.0265 0.3113 0.5
Brugia malayi thymidylate synthase 0.0115 0.0969 0.0969
Loa Loa (eye worm) thymidylate synthase 0.0115 0.0969 0.0969
Leishmania major peptidylprolyl isomerase-like protein 0.0265 0.3113 1
Loa Loa (eye worm) hypothetical protein 0.0052 0.0077 0.0077
Schistosoma mansoni immunophilin FK506 binding protein FKBP12 0.0265 0.3113 1
Loa Loa (eye worm) hypothetical protein 0.0098 0.0724 0.0724
Loa Loa (eye worm) multiple epidermal growth factor-like domains 6 0.0098 0.0724 0.0724
Echinococcus granulosus Tolloid protein 1 0.0098 0.0724 0.2326
Leishmania major fk506-binding protein 1-like protein 0.0265 0.3113 1
Brugia malayi FKBP-type peptidyl-prolyl cis-trans isomerase-12, BmFKBP-12 0.0265 0.3113 0.3113
Echinococcus granulosus calpain A 0.0062 0.021 0.0676
Schistosoma mansoni immunophilin 0.0229 0.2593 0.8329
Echinococcus granulosus peptidyl prolyl cis trans isomerase FKBP4 0.0265 0.3113 1
Trichomonas vaginalis immunophilin, putative 0.0265 0.3113 1
Giardia lamblia 70 kDa peptidylprolyl isomerase, putative 0.0265 0.3113 0.5
Echinococcus multilocularis peptidyl prolyl cis trans isomerase FKBP4 0.0229 0.2593 0.8329
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0129 0.1164 0.374
Mycobacterium leprae PROBABLE THYMIDYLATE SYNTHASE THYA (TS) (TSASE) 0.0115 0.0969 1
Trypanosoma cruzi peptidyl-prolyl cis-trans isomerase, putative 0.0265 0.3113 1
Echinococcus multilocularis fibrillin 1 0.0098 0.0724 0.2326
Schistosoma mansoni family C2 unassigned peptidase (C02 family) 0.0062 0.021 0.0676
Echinococcus multilocularis calpain A 0.0062 0.021 0.0676
Onchocerca volvulus Arrow homolog 0.0098 0.0724 0.1017
Mycobacterium ulcerans thymidylate synthase 0.0115 0.0969 0.3113
Trichomonas vaginalis peptidylprolyl isomerase, putative 0.0265 0.3113 1
Echinococcus multilocularis peptidyl prolyl cis trans isomerase FKBP4 0.0265 0.3113 1
Onchocerca volvulus 0.0129 0.1164 1
Trypanosoma brucei peptidyl-prolyl cis-trans isomerase, putative 0.0265 0.3113 1
Echinococcus granulosus family C2 unassigned peptidase C02 family 0.0062 0.021 0.0676
Brugia malayi Fibulin-1 precursor 0.0098 0.0724 0.0724
Echinococcus multilocularis glycoprotein Antigen 5 0.0075 0.0402 0.129
Entamoeba histolytica peptidyl-prolyl cis-trans isomerase, FKBP-type, putative 0.0265 0.3113 0.5
Schistosoma mansoni immunophilin 0.0265 0.3113 1
Brugia malayi Calcium binding EGF domain containing protein 0.0098 0.0724 0.0724
Chlamydia trachomatis dihydrofolate reductase 0.0047 0 0.5
Schistosoma mansoni egf-like domain protein 0.0098 0.0724 0.2326
Echinococcus multilocularis laminin 0.0098 0.0724 0.2326
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.0162 0.1637 1
Echinococcus multilocularis Tolloid protein 1 0.0098 0.0724 0.2326
Trypanosoma cruzi peptidyl-prolyl cis-trans isomerase, putative 0.0265 0.3113 1
Entamoeba histolytica peptidyl-prolyl cis-trans isomerase, FKBP-type , putative 0.0265 0.3113 0.5
Plasmodium vivax 70 kDa peptidylprolyl isomerase, putative 0.0265 0.3113 1
Loa Loa (eye worm) FKBP5 protein 0.0265 0.3113 0.3113
Echinococcus multilocularis Mastin 0.0075 0.0402 0.129
Loa Loa (eye worm) hypothetical protein 0.0098 0.0724 0.0724
Brugia malayi FKBP-type peptidyl-prolyl cis-trans isomerase-59, BmFKBP59 0.0265 0.3113 0.3113
Trypanosoma brucei FK506-binding protein (FKBP)-type peptidyl-prolyl isomerase, putative 0.0265 0.3113 1
Schistosoma mansoni bifunctional dihydrofolate reductase-thymidylate synthase 0.0115 0.0969 0.3113
Loa Loa (eye worm) low-density lipoprotein receptor repeat class B containing protein 0.0098 0.0724 0.0724
Onchocerca volvulus 0.0115 0.0969 0.6017
Echinococcus multilocularis enteropeptidase 0.0075 0.0402 0.129
Echinococcus granulosus peptidyl prolyl cis trans isomerase FKBP1A 0.0265 0.3113 1
Loa Loa (eye worm) calpain family protein 1 0.0059 0.0172 0.0172
Brugia malayi calpain family protein 1 0.0059 0.0172 0.0172
Mycobacterium ulcerans FK-506 binding protein, peptidyl-prolyl cis-trans isomerase 0.0265 0.3113 1
Echinococcus multilocularis fk506 binding protein 0.0265 0.3113 1
Loa Loa (eye worm) hypothetical protein 0.0098 0.0724 0.0724
Loa Loa (eye worm) FKBP-type peptidyl-prolyl cis-trans isomerase-12 0.0265 0.3113 0.3113
Mycobacterium tuberculosis Probable thymidylate synthase ThyA (ts) (TSASE) 0.0115 0.0969 1
Schistosoma mansoni subfamily M12A unassigned peptidase (M12 family) 0.0098 0.0724 0.2326
Mycobacterium tuberculosis Hypothetical protein 0.0055 0.0111 0.1148
Echinococcus granulosus enteropeptidase 0.0075 0.0402 0.129
Trypanosoma cruzi FK506-binding protein (FKBP)-type peptidyl-prolyl isomerase, putative 0.0265 0.3113 1
Brugia malayi hypothetical protein 0.0055 0.0111 0.0111
Trichomonas vaginalis fk506-binding protein, putative 0.0265 0.3113 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 4.3 nM Concentration required for 50% inhibition of rabbit lung Angiotensin I converting enzyme with 5 mM hippurylhistidylleucine as substrate ChEMBL. 3339612
IC50 (binding) = 4.3 nM Concentration required for 50% inhibition of rabbit lung Angiotensin I converting enzyme with 5 mM hippurylhistidylleucine as substrate ChEMBL. 3339612

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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