cyclo[DL-Asp-DL-Leu-DL-Val-ObAla(3-isoundecyl)-DL-Gln-DL-Leu-DL-Leu-DL-Val]
| Internal ID | f2008ea7-ee75-4977-9a4c-93bd0831492a |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides |
| IUPAC Name | 2-[21-(3-amino-3-oxopropyl)-25-(9-methyldecyl)-6,15,18-tris(2-methylpropyl)-2,5,8,11,14,17,20,23-octaoxo-3,12-di(propan-2-yl)-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-9-yl]acetic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C51H90N8O12/c1-28(2)19-17-15-13-14-16-18-20-34-26-41(61)53-35(21-22-40(52)60)45(64)54-36(23-29(3)4)46(65)55-37(24-30(5)6)48(67)58-43(32(9)10)50(69)57-39(27-42(62)63)47(66)56-38(25-31(7)8)49(68)59-44(33(11)12)51(70)71-34/h28-39,43-44H,13-27H2,1-12H3,(H2,52,60)(H,53,61)(H,54,64)(H,55,65)(H,56,66)(H,57,69)(H,58,67)(H,59,68)(H,62,63) |
| InChI Key | ZOPOQQIYRGAAQO-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C51H90N8O12 |
| Molecular Weight | 1007.30 g/mol |
| Exact Mass | 1006.66782034 g/mol |
| Topological Polar Surface Area (TPSA) | 310.00 Ų |
| XlogP | 7.30 |
| There are no found synonyms. |
![2D Structure of cyclo[DL-Asp-DL-Leu-DL-Val-ObAla(3-isoundecyl)-DL-Gln-DL-Leu-DL-Leu-DL-Val]](https://plantaedb.com/storage/docs/compounds/2023/11/cyclodl-asp-dl-leu-dl-val-obala3-isoundecyl-dl-gln-dl-leu-dl-leu-dl-val.jpg "2D Structure of cyclo[DL-Asp-DL-Leu-DL-Val-ObAla(3-isoundecyl)-DL-Gln-DL-Leu-DL-Leu-DL-Val]")
| 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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 98.53% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.55% | 96.09% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 96.75% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.82% | 91.11% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 95.73% | 96.47% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 94.34% | 90.08% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.60% | 94.45% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 93.25% | 94.75% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 92.56% | 95.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.42% | 97.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.20% | 85.14% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.63% | 99.17% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 89.81% | 97.79% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.74% | 95.56% |
| CHEMBL2072 | P35499 | Sodium channel protein type IV alpha subunit | 88.90% | 92.32% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 87.13% | 100.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 86.83% | 93.56% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 86.78% | 93.00% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 86.18% | 95.50% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.81% | 90.71% |
| CHEMBL4296 | Q15858 | Sodium channel protein type IX alpha subunit | 85.10% | 96.11% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 84.98% | 82.38% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 84.29% | 88.56% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 83.39% | 98.03% |
| CHEMBL1949 | P62937 | Cyclophilin A | 81.93% | 98.57% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 81.78% | 100.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.34% | 99.23% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 80.92% | 89.63% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 80.57% | 98.75% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 80.38% | 95.71% |
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compound!
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| PubChem | 73109744 |
| LOTUS | LTS0125090 |
| wikiData | Q104202629 |