Lys-Met-Met-Met
| Internal ID | 58018a16-1777-41f0-85e0-24f54f1cbd1d |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides |
| IUPAC Name | (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H41N5O5S3/c1-32-11-7-15(24-18(27)14(23)6-4-5-10-22)19(28)25-16(8-12-33-2)20(29)26-17(21(30)31)9-13-34-3/h14-17H,4-13,22-23H2,1-3H3,(H,24,27)(H,25,28)(H,26,29)(H,30,31)/t14-,15-,16-,17-/m0/s1 |
| InChI Key | BXUPAHYBJNTSAX-QAETUUGQSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C21H41N5O5S3 |
| Molecular Weight | 539.80 g/mol |
| Exact Mass | 539.22698295 g/mol |
| Topological Polar Surface Area (TPSA) | 253.00 Ų |
| XlogP | -2.10 |
| Atomic LogP (AlogP) | 0.24 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 20 |
| KMMM |
| K-M-M-M |
| L-Lys-L-Met-L-Met-L-Met |
| CHEBI:73595 |
| L-lysyl-L-methionyl-L-methionyl-L-methionine |
| Q27141906 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.6218 | 62.18% |
| Caco-2 | - | 0.8494 | 84.94% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Lysosomes | 0.4693 | 46.93% |
| OATP2B1 inhibitior | - | 0.5711 | 57.11% |
| OATP1B1 inhibitior | + | 0.9102 | 91.02% |
| OATP1B3 inhibitior | + | 0.9475 | 94.75% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.6767 | 67.67% |
| P-glycoprotein inhibitior | - | 0.4698 | 46.98% |
| P-glycoprotein substrate | - | 0.6136 | 61.36% |
| CYP3A4 substrate | - | 0.5167 | 51.67% |
| CYP2C9 substrate | - | 0.6154 | 61.54% |
| CYP2D6 substrate | - | 0.8139 | 81.39% |
| CYP3A4 inhibition | - | 0.9745 | 97.45% |
| CYP2C9 inhibition | - | 0.9082 | 90.82% |
| CYP2C19 inhibition | - | 0.8728 | 87.28% |
| CYP2D6 inhibition | - | 0.9439 | 94.39% |
| CYP1A2 inhibition | - | 0.9043 | 90.43% |
| CYP2C8 inhibition | - | 0.9131 | 91.31% |
| CYP inhibitory promiscuity | - | 0.9956 | 99.56% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8100 | 81.00% |
| Carcinogenicity (trinary) | Non-required | 0.6756 | 67.56% |
| Eye corrosion | - | 0.9724 | 97.24% |
| Eye irritation | - | 0.9352 | 93.52% |
| Skin irritation | - | 0.8318 | 83.18% |
| Skin corrosion | - | 0.9295 | 92.95% |
| Ames mutagenesis | - | 0.6100 | 61.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5686 | 56.86% |
| Micronuclear | - | 0.5000 | 50.00% |
| Hepatotoxicity | - | 0.7698 | 76.98% |
| skin sensitisation | - | 0.8902 | 89.02% |
| Respiratory toxicity | + | 0.6333 | 63.33% |
| Reproductive toxicity | - | 0.5960 | 59.60% |
| Mitochondrial toxicity | + | 0.5250 | 52.50% |
| Nephrotoxicity | + | 0.6477 | 64.77% |
| Acute Oral Toxicity (c) | III | 0.7166 | 71.66% |
| Estrogen receptor binding | + | 0.6075 | 60.75% |
| Androgen receptor binding | - | 0.5388 | 53.88% |
| Thyroid receptor binding | + | 0.6289 | 62.89% |
| Glucocorticoid receptor binding | + | 0.6577 | 65.77% |
| Aromatase binding | + | 0.6455 | 64.55% |
| PPAR gamma | + | 0.5673 | 56.73% |
| Honey bee toxicity | - | 0.9278 | 92.78% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | - | 0.5600 | 56.00% |
| Fish aquatic toxicity | - | 0.6244 | 62.44% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.66% | 96.09% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 96.15% | 97.21% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 95.77% | 93.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 94.53% | 99.17% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 93.49% | 92.29% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.18% | 98.95% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 92.82% | 96.95% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 92.48% | 98.33% |
| CHEMBL236 | P41143 | Delta opioid receptor | 92.14% | 99.35% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 91.91% | 100.00% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 91.44% | 90.20% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 88.58% | 90.17% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 88.49% | 100.00% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 87.80% | 83.82% |
| CHEMBL4816 | Q9Y243 | Serine/threonine-protein kinase AKT3 | 84.51% | 96.28% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.42% | 100.00% |
| CHEMBL3018 | Q9Y5Y6 | Matriptase | 83.38% | 98.33% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 83.36% | 93.10% |
| CHEMBL4777 | P25929 | Neuropeptide Y receptor type 1 | 83.35% | 96.67% |
| CHEMBL2973 | O75116 | Rho-associated protein kinase 2 | 83.19% | 96.73% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 82.31% | 93.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 82.04% | 94.33% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 81.51% | 98.05% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.35% | 94.45% |
| CHEMBL2001 | Q9H244 | Purinergic receptor P2Y12 | 81.02% | 96.00% |
| CHEMBL4979 | P13866 | Sodium/glucose cotransporter 1 | 80.74% | 98.24% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 80.53% | 91.11% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.11% | 91.19% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 71464640 |
| LOTUS | LTS0066415 |
| wikiData | Q27141906 |