H-bAla(2S-OH,3R-heptyl)-Tyr-N(Me)Ile-Pro-Tyr-OH
| Internal ID | 7c840547-d703-4daa-8658-390546b3aaac |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Hybrid peptides |
| IUPAC Name | (2S)-2-[[(2S)-1-[(2S,3S)-2-[[(2S)-2-[[(2S,3R)-3-amino-2-hydroxydecanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]-methylamino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid |
| SMILES (Canonical) | CCCCCCCC(C(C(=O)NC(CC1=CC=C(C=C1)O)C(=O)N(C)C(C(C)CC)C(=O)N2CCCC2C(=O)NC(CC3=CC=C(C=C3)O)C(=O)O)O)N |
| SMILES (Isomeric) | CCCCCCC[C@H]([C@@H](C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N(C)[C@@H]([C@@H](C)CC)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC3=CC=C(C=C3)O)C(=O)O)O)N |
| InChI | InChI=1S/C40H59N5O9/c1-5-7-8-9-10-12-30(41)35(48)37(50)42-31(23-26-14-18-28(46)19-15-26)38(51)44(4)34(25(3)6-2)39(52)45-22-11-13-33(45)36(49)43-32(40(53)54)24-27-16-20-29(47)21-17-27/h14-21,25,30-35,46-48H,5-13,22-24,41H2,1-4H3,(H,42,50)(H,43,49)(H,53,54)/t25-,30+,31-,32-,33-,34-,35-/m0/s1 |
| InChI Key | BDDHCMIGYUBMCI-YGKFCERESA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C40H59N5O9 |
| Molecular Weight | 753.90 g/mol |
| Exact Mass | 753.43127848 g/mol |
| Topological Polar Surface Area (TPSA) | 223.00 Ų |
| XlogP | 2.70 |
| 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 | 99.93% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.97% | 96.09% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 98.74% | 100.00% |
| CHEMBL3837 | P07711 | Cathepsin L | 98.36% | 96.61% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 97.22% | 93.56% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 96.49% | 98.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 96.31% | 99.17% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 96.14% | 91.81% |
| CHEMBL4123 | P30989 | Neurotensin receptor 1 | 95.83% | 96.67% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 95.74% | 100.00% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 94.91% | 93.10% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 94.48% | 90.71% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 94.24% | 100.00% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 93.76% | 92.86% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 93.32% | 90.20% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 93.06% | 91.19% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 92.84% | 97.29% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 91.90% | 95.89% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 91.38% | 95.89% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.03% | 95.56% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 90.76% | 100.00% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 90.09% | 97.64% |
| CHEMBL236 | P41143 | Delta opioid receptor | 89.80% | 99.35% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 89.49% | 95.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.43% | 97.09% |
| CHEMBL4198 | P98170 | Inhibitor of apoptosis protein 3 | 89.27% | 97.79% |
| CHEMBL4361 | Q07820 | Induced myeloid leukemia cell differentiation protein Mcl-1 | 89.23% | 95.52% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 89.16% | 93.00% |
| CHEMBL1978 | P11511 | Cytochrome P450 19A1 | 88.91% | 91.76% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 88.89% | 93.99% |
| CHEMBL4979 | P13866 | Sodium/glucose cotransporter 1 | 88.76% | 98.24% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 87.39% | 90.08% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 87.09% | 89.63% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.05% | 94.45% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 85.65% | 97.14% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 85.54% | 96.95% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 85.00% | 95.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 84.48% | 90.17% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 84.40% | 82.38% |
| CHEMBL249 | P25103 | Neurokinin 1 receptor | 83.91% | 99.17% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 83.32% | 94.33% |
| CHEMBL4777 | P25929 | Neuropeptide Y receptor type 1 | 82.80% | 96.67% |
| CHEMBL2327 | P21452 | Neurokinin 2 receptor | 81.64% | 98.89% |
| CHEMBL1944495 | P28065 | Proteasome subunit beta type-9 | 80.77% | 97.50% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 80.75% | 98.10% |
| CHEMBL3004 | P33527 | Multidrug resistance-associated protein 1 | 80.62% | 96.37% |
| CHEMBL1907599 | P05556 | Integrin alpha-4/beta-1 | 80.45% | 92.86% |
| CHEMBL233 | P35372 | Mu opioid receptor | 80.13% | 97.93% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 11445627 |
| LOTUS | LTS0137176 |
| wikiData | Q104246187 |