(2S)-N-[5-[3-[4-[3-[4-[3-(4-aminobutylamino)propanoylamino]butylamino]propanoylamino]butylamino]propanoylamino]pentyl]-2-[[(2S)-5-amino-2-[[2-(4-hydroxy-1H-indol-3-yl)acetyl]amino]pentanoyl]amino]butanediamide
| Internal ID | c0b616db-00e7-42a3-864c-27ec1eccb5e2 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides |
| IUPAC Name | (2S)-N-[5-[3-[4-[3-[4-[3-(4-aminobutylamino)propanoylamino]butylamino]propanoylamino]butylamino]propanoylamino]pentyl]-2-[[(2S)-5-amino-2-[[2-(4-hydroxy-1H-indol-3-yl)acetyl]amino]pentanoyl]amino]butanediamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C45H79N13O8/c46-18-2-5-20-49-27-15-40(62)53-24-8-7-22-51-29-17-41(63)54-25-9-6-21-50-28-16-39(61)52-23-3-1-4-26-55-44(65)36(31-38(48)60)58-45(66)35(13-11-19-47)57-42(64)30-33-32-56-34-12-10-14-37(59)43(33)34/h10,12,14,32,35-36,49-51,56,59H,1-9,11,13,15-31,46-47H2,(H2,48,60)(H,52,61)(H,53,62)(H,54,63)(H,55,65)(H,57,64)(H,58,66)/t35-,36-/m0/s1 |
| InChI Key | KAGRUMSORCYREI-ZPGRZCPFSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C45H79N13O8 |
| Molecular Weight | 930.20 g/mol |
| Exact Mass | 929.61745653 g/mol |
| Topological Polar Surface Area (TPSA) | 342.00 Ų |
| XlogP | -3.00 |
| There are no found synonyms. |
![2D Structure of (2S)-N-[5-[3-[4-[3-[4-[3-(4-aminobutylamino)propanoylamino]butylamino]propanoylamino]butylamino]propanoylamino]pentyl]-2-[[(2S)-5-amino-2-[[2-(4-hydroxy-1H-indol-3-yl)acetyl]amino]pentanoyl]amino]butanediamide](https://plantaedb.com/storage/docs/compounds/2023/11/a504bc80-8376-11ee-8532-bddd32ab3169.jpg "2D Structure of (2S)-N-[5-[3-[4-[3-[4-[3-(4-aminobutylamino)propanoylamino]butylamino]propanoylamino]butylamino]propanoylamino]pentyl]-2-[[(2S)-5-amino-2-[[2-(4-hydroxy-1H-indol-3-yl)acetyl]amino]pentanoyl]amino]butanediamide")
| 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 | 99.83% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 99.63% | 98.95% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 99.31% | 97.23% |
| CHEMBL4101 | P17612 | cAMP-dependent protein kinase alpha-catalytic subunit | 98.30% | 82.86% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.89% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 96.83% | 99.17% |
| CHEMBL5285 | Q99683 | Mitogen-activated protein kinase kinase kinase 5 | 95.91% | 92.26% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.84% | 94.45% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 95.64% | 90.20% |
| CHEMBL1829 | O15379 | Histone deacetylase 3 | 95.11% | 95.00% |
| CHEMBL4816 | Q9Y243 | Serine/threonine-protein kinase AKT3 | 94.44% | 96.28% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.51% | 95.56% |
| CHEMBL2973 | O75116 | Rho-associated protein kinase 2 | 93.48% | 96.73% |
| CHEMBL5261 | Q7L7X3 | Serine/threonine-protein kinase TAO1 | 91.91% | 89.33% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 91.72% | 98.05% |
| CHEMBL2535 | P11166 | Glucose transporter | 91.59% | 98.75% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 90.78% | 93.18% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 90.65% | 83.10% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 90.50% | 97.21% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 89.50% | 100.00% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 89.25% | 100.00% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 89.17% | 95.00% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 86.87% | 98.33% |
| CHEMBL4777 | P25929 | Neuropeptide Y receptor type 1 | 86.82% | 96.67% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 86.33% | 99.15% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 86.02% | 82.69% |
| CHEMBL5701 | Q9H2K8 | Serine/threonine-protein kinase TAO3 | 85.84% | 96.67% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 85.60% | 88.56% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 85.39% | 96.00% |
| CHEMBL3891 | P07384 | Calpain 1 | 84.77% | 93.04% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 83.86% | 97.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.80% | 94.73% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 83.45% | 94.75% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.67% | 91.19% |
| CHEMBL4979 | P13866 | Sodium/glucose cotransporter 1 | 82.60% | 98.24% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 82.58% | 95.50% |
| CHEMBL3836 | P53667 | LIM domain kinase 1 | 82.33% | 90.05% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.09% | 99.23% |
| CHEMBL3231 | Q13464 | Rho-associated protein kinase 1 | 81.87% | 95.55% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 81.73% | 95.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.24% | 97.09% |
| CHEMBL3038469 | P24941 | CDK2/Cyclin A | 81.12% | 91.38% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 80.86% | 94.80% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 80.56% | 85.00% |
| CHEMBL4237 | O75582 | Ribosomal protein S6 kinase alpha 5 | 80.34% | 91.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.15% | 100.00% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 80.14% | 93.10% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163067709 |
| LOTUS | LTS0201575 |
| wikiData | Q105137829 |