Detailed information for compound 80577

Basic information

Technical information
  • TDR Targets ID: 80577
  • Name: (2S)-2-amino-5-[[(hydroxyamino)-methylsulfany lmethylidene]amino]pentanoic acid
  • MW: 221.277 | Formula: C7H15N3O3S
  • H donors: 4 H acceptors: 3 LogP: -2.14 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: CS/C(=N/O)/NCCC[C@@H](C(=O)O)N
  • InChi: 1S/C7H15N3O3S/c1-14-7(10-13)9-4-2-3-5(8)6(11)12/h5,13H,2-4,8H2,1H3,(H,9,10)(H,11,12)/t5-/m0/s1
  • InChiKey: SXKBLSLCMSGNBC-YFKPBYRVSA-N  

Network

Hover on a compound node to display the structore

Synonyms

  • (2S)-2-amino-5-[[(hydroxyamino)-methylsulfanyl-methylene]amino]pentanoic acid
  • (2S)-2-amino-5-[[(hydroxyamino)-(methylthio)methylene]amino]pentanoic acid
  • (2S)-2-azanyl-5-[[(hydroxyamino)-methylsulfanyl-methylidene]amino]pentanoic acid
  • (2S)-2-amino-5-[[(hydroxyamino)-(methylthio)methylene]amino]valeric acid
  • (2S)-2-amino-5-[[(hydroxyamino)-methylsulfanyl-methylidene]amino]pentanoic acid

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens nitric oxide synthase 3 (endothelial cell) Starlite/ChEMBL References
Homo sapiens nitric oxide synthase 1 (neuronal) Starlite/ChEMBL References
Mus musculus nitric oxide synthase 2, inducible 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
No druggable targets predicted by sequence similarity

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Echinococcus granulosus NADPH cytochrome P450 reductase 0.0091 1 1
Toxoplasma gondii flavodoxin domain-containing protein 0.0045 0 0.5
Trichomonas vaginalis sulfite reductase, putative 0.0091 1 1
Echinococcus multilocularis NADPH dependent diflavin oxidoreductase 1 0.0091 1 1
Plasmodium vivax NADPH-cytochrome p450 reductase, putative 0.0091 1 1
Trypanosoma brucei NADPH--cytochrome P450 reductase, putative 0.0091 1 0.5
Loa Loa (eye worm) FAD binding domain-containing protein 0.0091 1 1
Trypanosoma cruzi NADPH-dependent FMN/FAD containing oxidoreductase, putative 0.0091 1 0.5
Schistosoma mansoni 5-methyl tetrahydrofolate-homocysteine methyltransferase reductase 0.0056 0.2407 0.2407
Trypanosoma cruzi cytochrome P450 reductase, putative 0.0091 1 0.5
Brugia malayi FAD binding domain containing protein 0.0091 1 1
Schistosoma mansoni NADPH flavin oxidoreductase 0.0046 0.0151 0.0151
Giardia lamblia Nitric oxide synthase, inducible 0.0081 0.7743 0.5
Toxoplasma gondii flavodoxin domain-containing protein 0.0045 0 0.5
Trypanosoma cruzi p450 reductase, putative 0.0091 1 0.5
Giardia lamblia Hypothetical protein 0.0081 0.7743 0.5
Echinococcus granulosus NADPH dependent diflavin oxidoreductase 1 0.0091 1 1
Echinococcus multilocularis NADPH cytochrome P450 reductase 0.0091 1 1
Chlamydia trachomatis sulfite reductase 0.0056 0.2407 0.5
Leishmania major p450 reductase, putative 0.0091 1 1
Schistosoma mansoni cytochrome P450 reductase 0.0091 1 1
Mycobacterium ulcerans formate dehydrogenase H FdhF 0.0091 1 0.5
Plasmodium falciparum nitric oxide synthase, putative 0.0091 1 0.5
Leishmania major NADPH-cytochrome p450 reductase-like protein 0.0091 1 1
Trypanosoma brucei NADPH-dependent diflavin oxidoreductase 1 0.0091 1 0.5
Trypanosoma brucei NADPH--cytochrome P450 reductase, putative 0.0091 1 0.5
Trypanosoma brucei NADPH-cytochrome p450 reductase, putative 0.0091 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0091 1 1
Trypanosoma cruzi cytochrome P450 reductase, putative 0.0091 1 0.5

Activities

Activity type Activity value Assay description Source Reference
EC50 (binding) = 6.6 uM Effective concentration of the compound against NADPH oxidase activity of iNOS ChEMBL. 10346937
EC50 (binding) = 6.6 uM Effective concentration of the compound against NADPH oxidase activity of iNOS ChEMBL. 10346937
IC50 (binding) = 6.7 uM Inhibitory concentration of the compound against mamalian Neuronal nitric oxide synthase (nNOS) ChEMBL. 10346937
IC50 (binding) = 6.7 uM Inhibitory concentration of the compound against mamalian Neuronal nitric oxide synthase (nNOS) ChEMBL. 10346937
IC50 (binding) = 13 uM Inhibitory concentration of the compound against mouse inducible nitric oxide synthase (iNOS) ChEMBL. 10346937
IC50 (binding) = 13 uM Inhibitory concentration of the compound against mouse inducible nitric oxide synthase (iNOS) ChEMBL. 10346937
IC50 (binding) = 19.7 uM Inhibitory concentration of the compound against mamalian endothelial nitric oxide synthase (eNOS) ChEMBL. 10346937
IC50 (binding) = 19.7 uM Inhibitory concentration of the compound against mamalian endothelial nitric oxide synthase (eNOS) ChEMBL. 10346937
Ki (binding) = 7 uM Inhibitory concentration of the compound against mouse inducible nitric oxide synthase (iNOS) ChEMBL. 10346937
Ki (binding) = 7 uM Inhibitory concentration of the compound against mouse inducible nitric oxide synthase (iNOS) ChEMBL. 10346937

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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