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Literature summary for 2.3.2.5 extracted from
- In vitro and in silico determination of glutaminyl cyclase inhibitors (2019), RSC Adv., 9, 29619-29627 .
No PubMed abstract available
Application
| Application | Comment | Organism |
|---|---|---|
| drug development | development of hQC enzyme inhibitors, 5,6-dimethoxy-N-(3-(5-methyl-1H-imidazol-1-yl)propyl)-1Hbenzo[d]imidazol-2-amine is a potential drug for treatment of Alzheimer's disease | Homo sapiens |
| medicine | the development of hQC enzyme inhibitors can prevent the self-aggregation of Abeta peptides, resulting in impeding Alzheimer's disease | Homo sapiens |
Inhibitors
| Inhibitors | Comment | Organism | Structure |
|---|---|---|---|
| 5,6-dimethoxy-N-(3-(5-methyl-1H-imidazol-1-yl)propyl)-1Hbenzo[d]imidazol-2-amine | - |
Homo sapiens |  |
| 5,6-dimethoxy-N-[3-(5-methyl-1H-imidazol-1-yl)propyl]-1,3-benzothiazol-2-amine | - |
Homo sapiens | |
| 5,6-dimethoxy-N-[3-(5-methyl-1H-imidazol-1-yl)propyl]-1H-benzimidazol-2-amine | - |
Homo sapiens | |
| methyl N-[(2S)-1-hydroxy-2-[[3-(5-methyl-1H-imidazol-1-yl)propyl]amino]-3-phenylpropyl]-L-alaninate | - |
Homo sapiens | |
| additional information | in vitro and in silico determination of glutaminyl cyclase inhibitors, heterocyclic and peptidomimetic derivatives are synthesized and are able to inhibit the hQC enzyme, overview. The binding mechanism at the atomic level is estimated using molecular docking, free energy perturbation, and quantum chemical calculation methods. The predicted log(BBB) and human intestinal absorption values indicated that these compounds are able to permeate the blood-brain barrier and be well-absorbed through the gastrointestinal tract. Molecular docking study and atomistic molecular dynamics simulations, overview | Homo sapiens | |
| N-(3,4-dimethoxyphenyl)-4-[2-(5-methyl-1H-imidazol-1-yl)ethyl]-1,3-thiazol-2-amine | - |
Homo sapiens | |
| N-(3,4-dimethoxyphenyl)-5-[2-(5-methyl-1H-imidazol-1-yl)ethyl]-1,3,4-oxadiazol-2-amine | - |
Homo sapiens | |
| N-(3,4-dimethoxyphenyl)-N'-[3-(5-methyl-1H-imidazol-1-yl)propyl]thiourea | - |
Homo sapiens | |
| N2-[(2S)-1-hydroxy-2-[[3-(5-methyl-1H-imidazol-1-yl)propyl]amino]-3-phenylpropyl]-L-alaninamide | - |
Homo sapiens | |
| SEN177 | - |
Homo sapiens | |
Localization
| Localization | Comment | Organism | GeneOntology No. | Textmining |
|---|---|---|---|---|
| extracellular | - |
Homo sapiens | - |
- |
Metals/Ions
| Metals/Ions | Comment | Organism | Structure |
|---|---|---|---|
| Zn2+ | required | Homo sapiens | |
Natural Substrates/ Products (Substrates)
| Natural Substrates | Organism | Comment (Nat. Sub.) | Natural Products | Comment (Nat. Pro.) | Rev. | Reac. |
|---|---|---|---|---|---|---|
| L-glutaminyl-peptide | Homo sapiens | - |
5-oxoprolyl-peptide + NH3 | - |
? | |
Organism
| Organism | UniProt | Comment | Textmining |
|---|---|---|---|
| Homo sapiens | Q16769 | - |
- |
Substrates and Products (Substrate)
| Substrates | Comment Substrates | Organism | Products | Comment (Products) | Rev. | Reac. |
|---|---|---|---|---|---|---|
| L-glutaminyl-7-amido-4-methylcoumarin | - |
Homo sapiens | L-pyroglutamyl-7-amido-4-methylcoumarin + NH3 | - |
? | |
| L-glutaminyl-peptide | - |
Homo sapiens | 5-oxoprolyl-peptide + NH3 | - |
? | |
Synonyms
| Synonyms | Comment | Organism |
|---|---|---|
| glutaminyl cyclase | - |
Homo sapiens |
| hQC | - |
Homo sapiens |
Temperature Optimum [°C]
| Temperature Optimum [°C] | Temperature Optimum Maximum [°C] | Comment | Organism |
|---|---|---|---|
| 37 | - |
assay at | Homo sapiens |
pH Optimum
| pH Optimum Minimum | pH Optimum Maximum | Comment | Organism |
|---|---|---|---|
| 7 | - |
assay at | Homo sapiens |
IC50 Value
| IC50 Value | IC50 Value Maximum | Comment | Organism | Inhibitor | Structure |
|---|---|---|---|---|---|
| 0.000029 | - |
pH 7.0, 37°C | Homo sapiens | N-(3,4-dimethoxyphenyl)-N'-[3-(5-methyl-1H-imidazol-1-yl)propyl]thiourea | |
| 0.00011 | - |
pH 7.0, 37°C | Homo sapiens | 5,6-dimethoxy-N-[3-(5-methyl-1H-imidazol-1-yl)propyl]-1H-benzimidazol-2-amine | |
| 0.0003 | - |
pH 7.0, 37°C | Homo sapiens | 5,6-dimethoxy-N-[3-(5-methyl-1H-imidazol-1-yl)propyl]-1,3-benzothiazol-2-amine | |
| 0.00032 | - |
pH 7.0, 37°C | Homo sapiens | N-(3,4-dimethoxyphenyl)-4-[2-(5-methyl-1H-imidazol-1-yl)ethyl]-1,3-thiazol-2-amine | |
| 0.00042 | - |
pH 7.0, 37°C | Homo sapiens | N-(3,4-dimethoxyphenyl)-5-[2-(5-methyl-1H-imidazol-1-yl)ethyl]-1,3,4-oxadiazol-2-amine | |
| 0.00045 | - |
pH 7.0, 37°C | Homo sapiens | N2-[(2S)-1-hydroxy-2-[[3-(5-methyl-1H-imidazol-1-yl)propyl]amino]-3-phenylpropyl]-L-alaninamide | |
| 0.00064 | - |
pH 7.0, 37°C | Homo sapiens | methyl N-[(2S)-1-hydroxy-2-[[3-(5-methyl-1H-imidazol-1-yl)propyl]amino]-3-phenylpropyl]-L-alaninate | |
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