benzylcarbonyl-DL-xiThr(1)-DL-Leu-DL-Trp-bAla-(1)
| Internal ID | 4995d5fb-b379-4ba9-9f26-1a6c30e7a26d |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Hybrid peptides |
| IUPAC Name | N-[9-(1H-indol-3-ylmethyl)-2-methyl-6-(2-methylpropyl)-4,7,10,14-tetraoxo-1-oxa-5,8,11-triazacyclotetradec-3-yl]-2-phenylacetamide |
| SMILES (Canonical) | CC1C(C(=O)NC(C(=O)NC(C(=O)NCCC(=O)O1)CC2=CNC3=CC=CC=C32)CC(C)C)NC(=O)CC4=CC=CC=C4 |
| SMILES (Isomeric) | CC1C(C(=O)NC(C(=O)NC(C(=O)NCCC(=O)O1)CC2=CNC3=CC=CC=C32)CC(C)C)NC(=O)CC4=CC=CC=C4 |
| InChI | InChI=1S/C32H39N5O6/c1-19(2)15-25-31(41)35-26(17-22-18-34-24-12-8-7-11-23(22)24)30(40)33-14-13-28(39)43-20(3)29(32(42)36-25)37-27(38)16-21-9-5-4-6-10-21/h4-12,18-20,25-26,29,34H,13-17H2,1-3H3,(H,33,40)(H,35,41)(H,36,42)(H,37,38) |
| InChI Key | YCKMPIISCAOLAN-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C32H39N5O6 |
| Molecular Weight | 589.70 g/mol |
| Exact Mass | 589.29003398 g/mol |
| Topological Polar Surface Area (TPSA) | 158.00 Ų |
| XlogP | 3.10 |
| There are no found synonyms. |
| 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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.26% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.95% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.53% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.02% | 95.56% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 92.63% | 92.62% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 92.58% | 97.64% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 91.27% | 83.82% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 90.66% | 85.14% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.06% | 89.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.41% | 99.23% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 88.35% | 95.71% |
| CHEMBL2535 | P11166 | Glucose transporter | 88.33% | 98.75% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 87.85% | 83.10% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.25% | 97.09% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 85.73% | 88.56% |
| CHEMBL333 | P08253 | Matrix metalloproteinase-2 | 84.99% | 96.31% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.59% | 94.73% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 83.91% | 90.08% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 83.62% | 96.47% |
| CHEMBL3155 | P34969 | Serotonin 7 (5-HT7) receptor | 82.35% | 90.71% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 80.89% | 90.17% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162814418 |
| LOTUS | LTS0025948 |
| wikiData | Q104201566 |