H-bAla(2-OH,3-pentyl)-DL-Val-DL-N(Me)xiIle-DL-N(Me)Tyr-DL-Tyr-OH
| Internal ID | 1806a996-73d6-41ba-ae88-169a6a11f7b4 |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Hybrid peptides |
| IUPAC Name | 2-[[2-[[2-[[2-[(3-amino-2-hydroxyoctanoyl)amino]-3-methylbutanoyl]-methylamino]-3-methylpentanoyl]-methylamino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid |
| SMILES (Canonical) | CCCCCC(C(C(=O)NC(C(C)C)C(=O)N(C)C(C(C)CC)C(=O)N(C)C(CC1=CC=C(C=C1)O)C(=O)NC(CC2=CC=C(C=C2)O)C(=O)O)O)N |
| SMILES (Isomeric) | CCCCCC(C(C(=O)NC(C(C)C)C(=O)N(C)C(C(C)CC)C(=O)N(C)C(CC1=CC=C(C=C1)O)C(=O)NC(CC2=CC=C(C=C2)O)C(=O)O)O)N |
| InChI | InChI=1S/C39H59N5O9/c1-8-10-11-12-29(40)34(47)36(49)42-32(23(3)4)37(50)44(7)33(24(5)9-2)38(51)43(6)31(22-26-15-19-28(46)20-16-26)35(48)41-30(39(52)53)21-25-13-17-27(45)18-14-25/h13-20,23-24,29-34,45-47H,8-12,21-22,40H2,1-7H3,(H,41,48)(H,42,49)(H,52,53) |
| InChI Key | LMTZMDMYSIVNCR-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C39H59N5O9 |
| Molecular Weight | 741.90 g/mol |
| Exact Mass | 741.43127848 g/mol |
| Topological Polar Surface Area (TPSA) | 223.00 Ų |
| XlogP | 2.50 |
| 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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 99.89% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 98.40% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.43% | 96.09% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 96.55% | 100.00% |
| CHEMBL3837 | P07711 | Cathepsin L | 96.30% | 96.61% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 95.62% | 93.56% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 95.49% | 83.82% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 94.16% | 90.20% |
| CHEMBL4072 | P07858 | Cathepsin B | 93.42% | 93.67% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 92.67% | 97.29% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 91.82% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.46% | 95.56% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 90.26% | 90.71% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 88.17% | 100.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 88.14% | 100.00% |
| CHEMBL236 | P41143 | Delta opioid receptor | 87.80% | 99.35% |
| CHEMBL3004 | P33527 | Multidrug resistance-associated protein 1 | 87.62% | 96.37% |
| CHEMBL268 | P43235 | Cathepsin K | 86.91% | 96.85% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.31% | 94.73% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 86.11% | 92.86% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 86.01% | 95.89% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.77% | 94.45% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 85.41% | 92.29% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 85.29% | 95.50% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 84.52% | 93.00% |
| CHEMBL3308 | P55212 | Caspase-6 | 82.50% | 97.56% |
| CHEMBL3891 | P07384 | Calpain 1 | 82.39% | 93.04% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 82.04% | 95.64% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 80.30% | 93.31% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 80.13% | 93.10% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 73837482 |
| LOTUS | LTS0075951 |
| wikiData | Q104171106 |