(3R,6Z)-3-[(2S)-butan-2-yl]-6-(1H-imidazol-5-ylmethylidene)piperazine-2,5-dione
| Internal ID | c181dcaf-6e0a-4785-b374-adccce908ccc |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives |
| IUPAC Name | (3R,6Z)-3-[(2S)-butan-2-yl]-6-(1H-imidazol-5-ylmethylidene)piperazine-2,5-dione |
| SMILES (Canonical) | CCC(C)C1C(=O)NC(=CC2=CN=CN2)C(=O)N1 |
| SMILES (Isomeric) | CC[C@H](C)[C@@H]1C(=O)N/C(=C\C2=CN=CN2)/C(=O)N1 |
| InChI | InChI=1S/C12H16N4O2/c1-3-7(2)10-12(18)15-9(11(17)16-10)4-8-5-13-6-14-8/h4-7,10H,3H2,1-2H3,(H,13,14)(H,15,18)(H,16,17)/b9-4-/t7-,10+/m0/s1 |
| InChI Key | NDEACPULNGPFLX-RVAOVDKHSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C12H16N4O2 |
| Molecular Weight | 248.28 g/mol |
| Exact Mass | 248.12732577 g/mol |
| Topological Polar Surface Area (TPSA) | 86.90 Ų |
| XlogP | 0.70 |
| CHEBI:211780 |
| (3R,6Z)-3-[(2S)-butan-2-yl]-6-(1H-imidazol-5-ylmethylidene)piperazine-2,5-dione |
![2D Structure of (3R,6Z)-3-[(2S)-butan-2-yl]-6-(1H-imidazol-5-ylmethylidene)piperazine-2,5-dione](https://plantaedb.com/storage/docs/compounds/2023/11/3r6z-3-2s-butan-2-yl-6-1h-imidazol-5-ylmethylidenepiperazine-25-dione.jpg "2D Structure of (3R,6Z)-3-[(2S)-butan-2-yl]-6-(1H-imidazol-5-ylmethylidene)piperazine-2,5-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| No predicted properties yet! | |||
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| No proven targets yet! | |||||
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 95.26% | 89.34% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.26% | 96.09% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 94.71% | 94.75% |
| CHEMBL3038469 | P24941 | CDK2/Cyclin A | 94.01% | 91.38% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 91.78% | 90.17% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 91.51% | 92.88% |
| CHEMBL202 | P00374 | Dihydrofolate reductase | 91.35% | 89.92% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.98% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.03% | 94.45% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 88.23% | 90.08% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 87.47% | 98.59% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 86.87% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.99% | 95.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 83.89% | 97.25% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.61% | 99.23% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 82.50% | 88.56% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 82.39% | 91.24% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 82.04% | 93.03% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.67% | 90.71% |
| CHEMBL2850 | P49840 | Glycogen synthase kinase-3 alpha | 80.21% | 88.84% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 46868484 |
| LOTUS | LTS0211816 |
| wikiData | Q77493653 |