[D-Asp3,ADMAdda5,(E/Z)-Dhb7]MC-LR
| Internal ID | ecfa53e1-86d6-4c67-95a9-678fcf8277f8 |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Hybrid peptides |
| IUPAC Name | (2Z,5R,8S,11R,15S,18S,19S,22R)-18-[(1E,3E,5S,6S)-6-acetyloxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-15-[3-(diaminomethylideneamino)propyl]-2-ethylidene-5,19-dimethyl-8-(2-methylpropyl)-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C49H72N10O13/c1-9-33-44(65)53-30(7)43(64)58-37(22-26(2)3)46(67)59-38(48(70)71)25-41(62)55-35(16-13-21-52-49(50)51)45(66)56-34(29(6)42(63)57-36(47(68)69)19-20-40(61)54-33)18-17-27(4)23-28(5)39(72-31(8)60)24-32-14-11-10-12-15-32/h9-12,14-15,17-18,23,26,28-30,34-39H,13,16,19-22,24-25H2,1-8H3,(H,53,65)(H,54,61)(H,55,62)(H,56,66)(H,57,63)(H,58,64)(H,59,67)(H,68,69)(H,70,71)(H4,50,51,52)/b18-17+,27-23+,33-9-/t28-,29-,30+,34-,35-,36+,37-,38+,39-/m0/s1 |
| InChI Key | LTHMLXBUIQLYAJ-XVLMKYMSSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C49H72N10O13 |
| Molecular Weight | 1009.20 g/mol |
| Exact Mass | 1008.52803239 g/mol |
| Topological Polar Surface Area (TPSA) | 369.00 Ų |
| XlogP | 1.80 |
| DTXSID701047422 |
![2D Structure of [D-Asp3,ADMAdda5,(E/Z)-Dhb7]MC-LR](https://plantaedb.com/storage/docs/compounds/2023/11/d-asp3admadda5ez-dhb7mc-lr.jpg "2D Structure of [D-Asp3,ADMAdda5,(E/Z)-Dhb7]MC-LR")
| 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 | 99.73% | 98.95% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 99.44% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.30% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.05% | 91.11% |
| CHEMBL3837 | P07711 | Cathepsin L | 97.90% | 96.61% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 97.25% | 85.31% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.95% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.86% | 95.56% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 95.35% | 97.64% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 94.54% | 94.75% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.01% | 86.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.41% | 99.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.70% | 97.09% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 91.30% | 91.71% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 90.26% | 82.69% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 89.92% | 95.89% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.89% | 95.89% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 88.80% | 89.67% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 88.00% | 90.20% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 87.98% | 90.08% |
| CHEMBL2535 | P11166 | Glucose transporter | 87.84% | 98.75% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 87.49% | 90.71% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 84.83% | 95.50% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 84.75% | 96.47% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.25% | 100.00% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 82.84% | 93.00% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 82.67% | 92.97% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 82.20% | 97.05% |
| CHEMBL4072 | P07858 | Cathepsin B | 82.15% | 93.67% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.17% | 93.56% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 80.97% | 88.56% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.42% | 97.14% |
| CHEMBL2959 | Q08881 | Tyrosine-protein kinase ITK/TSK | 80.37% | 95.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 80.04% | 90.17% |
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| PubChem | 102316969 |
| LOTUS | LTS0241728 |
| wikiData | Q105156941 |