H-Ile-Tyr-Glu-Pro-Glu-Ile-Ala-NH2
| Internal ID | f4f89f92-e273-4be3-b5fd-14375326d702 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides |
| IUPAC Name | (4S)-4-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carbonyl]amino]-5-[[(2S,3S)-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid |
| SMILES (Canonical) | CCC(C)C(C(=O)NC(CC1=CC=C(C=C1)O)C(=O)NC(CCC(=O)O)C(=O)N2CCCC2C(=O)NC(CCC(=O)O)C(=O)NC(C(C)CC)C(=O)NC(C)C(=O)N)N |
| SMILES (Isomeric) | CC[C@H](C)[C@@H](C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](C)C(=O)N)N |
| InChI | InChI=1S/C39H60N8O12/c1-6-20(3)31(40)37(57)45-27(19-23-10-12-24(48)13-11-23)35(55)44-26(15-17-30(51)52)39(59)47-18-8-9-28(47)36(56)43-25(14-16-29(49)50)34(54)46-32(21(4)7-2)38(58)42-22(5)33(41)53/h10-13,20-22,25-28,31-32,48H,6-9,14-19,40H2,1-5H3,(H2,41,53)(H,42,58)(H,43,56)(H,44,55)(H,45,57)(H,46,54)(H,49,50)(H,51,52)/t20-,21-,22-,25-,26-,27-,28-,31-,32-/m0/s1 |
| InChI Key | VTTWVWCMIXBJDI-ZBKHOHQESA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C39H60N8O12 |
| Molecular Weight | 832.90 g/mol |
| Exact Mass | 832.43306938 g/mol |
| Topological Polar Surface Area (TPSA) | 330.00 Ų |
| XlogP | -2.00 |
| 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 | 99.86% | 98.95% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 99.25% | 100.00% |
| CHEMBL4123 | P30989 | Neurotensin receptor 1 | 98.76% | 96.67% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.61% | 96.09% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 97.68% | 98.33% |
| CHEMBL3837 | P07711 | Cathepsin L | 97.42% | 96.61% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 96.53% | 97.64% |
| CHEMBL4777 | P25929 | Neuropeptide Y receptor type 1 | 96.47% | 96.67% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 96.35% | 97.23% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 96.01% | 100.00% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 95.98% | 93.10% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 95.00% | 91.19% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 93.92% | 89.63% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 93.84% | 93.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.62% | 97.09% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 93.26% | 90.20% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 92.83% | 95.89% |
| CHEMBL4979 | P13866 | Sodium/glucose cotransporter 1 | 91.61% | 98.24% |
| CHEMBL4394 | Q9NYA1 | Sphingosine kinase 1 | 91.33% | 96.03% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 91.15% | 90.71% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.76% | 99.17% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 90.29% | 93.00% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 90.20% | 91.81% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 89.37% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.27% | 95.56% |
| CHEMBL206 | P03372 | Estrogen receptor alpha | 88.11% | 97.64% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 87.91% | 95.38% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 87.85% | 90.17% |
| CHEMBL3024 | P53350 | Serine/threonine-protein kinase PLK1 | 87.37% | 97.43% |
| CHEMBL4018 | P49146 | Neuropeptide Y receptor type 2 | 87.21% | 98.94% |
| CHEMBL2319 | P06870 | Kallikrein 1 | 86.56% | 90.95% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 85.85% | 82.69% |
| CHEMBL2073 | P07947 | Tyrosine-protein kinase YES | 85.72% | 83.14% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 85.41% | 97.14% |
| CHEMBL4198 | P98170 | Inhibitor of apoptosis protein 3 | 85.31% | 97.79% |
| CHEMBL249 | P25103 | Neurokinin 1 receptor | 85.26% | 99.17% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 84.83% | 95.89% |
| CHEMBL236 | P41143 | Delta opioid receptor | 84.16% | 99.35% |
| CHEMBL5939 | Q9NZ08 | Endoplasmic reticulum aminopeptidase 1 | 83.95% | 100.00% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 83.63% | 82.38% |
| CHEMBL1873 | P00750 | Tissue-type plasminogen activator | 83.48% | 93.33% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 83.41% | 100.00% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 82.75% | 85.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.21% | 94.45% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 82.10% | 95.00% |
| CHEMBL4330 | Q9NS75 | Cysteinyl leukotriene receptor 2 | 81.25% | 98.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.45% | 96.00% |
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compound!
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| PubChem | 163185874 |
| LOTUS | LTS0086030 |
| wikiData | Q105293008 |