Ac-Leu-Ile-Arg-al
| Internal ID | 9317ca5e-ed17-4bd8-8468-d98331fe48e8 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Dipeptides |
| IUPAC Name | (2S,3S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-3-methylpentanamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H38N6O4/c1-6-13(4)17(26-18(29)16(10-12(2)3)24-14(5)28)19(30)25-15(11-27)8-7-9-23-20(21)22/h11-13,15-17H,6-10H2,1-5H3,(H,24,28)(H,25,30)(H,26,29)(H4,21,22,23)/t13-,15-,16-,17-/m0/s1 |
| InChI Key | FVYMUBVDOSCORG-HJWJTTGWSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C20H38N6O4 |
| Molecular Weight | 426.60 g/mol |
| Exact Mass | 426.29545371 g/mol |
| Topological Polar Surface Area (TPSA) | 169.00 Ų |
| XlogP | -0.20 |
| Atomic LogP (AlogP) | -0.19 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 14 |
| BDBM50046891 |
| 2-(2-Acetylamino-4-methyl-pentanoylamino)-3-methyl-pentanoic acid (1-formyl-4-guanidino-butyl)-amide |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9042 | 90.42% |
| Caco-2 | - | 0.7909 | 79.09% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.5530 | 55.30% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8982 | 89.82% |
| OATP1B3 inhibitior | + | 0.9435 | 94.35% |
| MATE1 inhibitior | - | 0.7400 | 74.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.5902 | 59.02% |
| P-glycoprotein inhibitior | - | 0.4413 | 44.13% |
| P-glycoprotein substrate | + | 0.9213 | 92.13% |
| CYP3A4 substrate | + | 0.5846 | 58.46% |
| CYP2C9 substrate | + | 0.6107 | 61.07% |
| CYP2D6 substrate | - | 0.8365 | 83.65% |
| CYP3A4 inhibition | - | 0.7539 | 75.39% |
| CYP2C9 inhibition | - | 0.8067 | 80.67% |
| CYP2C19 inhibition | - | 0.7400 | 74.00% |
| CYP2D6 inhibition | - | 0.8807 | 88.07% |
| CYP1A2 inhibition | - | 0.8801 | 88.01% |
| CYP2C8 inhibition | - | 0.8276 | 82.76% |
| CYP inhibitory promiscuity | - | 0.9733 | 97.33% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8000 | 80.00% |
| Carcinogenicity (trinary) | Non-required | 0.6662 | 66.62% |
| Eye corrosion | - | 0.9664 | 96.64% |
| Eye irritation | - | 0.9770 | 97.70% |
| Skin irritation | - | 0.7821 | 78.21% |
| Skin corrosion | - | 0.9068 | 90.68% |
| Ames mutagenesis | - | 0.6000 | 60.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3660 | 36.60% |
| Micronuclear | + | 0.5300 | 53.00% |
| Hepatotoxicity | + | 0.5827 | 58.27% |
| skin sensitisation | - | 0.8488 | 84.88% |
| Respiratory toxicity | + | 0.6556 | 65.56% |
| Reproductive toxicity | - | 0.5222 | 52.22% |
| Mitochondrial toxicity | + | 0.5500 | 55.00% |
| Nephrotoxicity | + | 0.7856 | 78.56% |
| Acute Oral Toxicity (c) | III | 0.7606 | 76.06% |
| Estrogen receptor binding | + | 0.6282 | 62.82% |
| Androgen receptor binding | - | 0.6223 | 62.23% |
| Thyroid receptor binding | + | 0.6644 | 66.44% |
| Glucocorticoid receptor binding | + | 0.6562 | 65.62% |
| Aromatase binding | + | 0.5586 | 55.86% |
| PPAR gamma | + | 0.6250 | 62.50% |
| Honey bee toxicity | - | 0.9099 | 90.99% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.7100 | 71.00% |
| Fish aquatic toxicity | - | 0.5527 | 55.27% |
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 |
|---|---|---|---|---|
| CHEMBL3837 | P07711 | Cathepsin L | 99.99% | 96.61% |
| CHEMBL4072 | P07858 | Cathepsin B | 99.33% | 93.67% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.68% | 98.95% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 97.15% | 93.56% |
| CHEMBL4801 | P29466 | Caspase-1 | 97.00% | 96.85% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.00% | 96.09% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 93.70% | 98.05% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 93.51% | 100.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.93% | 99.17% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 92.74% | 100.00% |
| CHEMBL268 | P43235 | Cathepsin K | 91.15% | 96.85% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 90.24% | 90.71% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 90.13% | 96.00% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 89.80% | 83.10% |
| CHEMBL4461 | Q9NTG7 | NAD-dependent deacetylase sirtuin 3 | 89.77% | 94.36% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 89.07% | 97.29% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 88.58% | 96.47% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 87.35% | 100.00% |
| CHEMBL3776 | Q14790 | Caspase-8 | 87.23% | 97.06% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 86.92% | 91.11% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 86.43% | 98.33% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 86.31% | 92.86% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 85.33% | 89.50% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 85.20% | 95.38% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 85.20% | 95.71% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.34% | 91.19% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.30% | 94.45% |
| CHEMBL3308 | P55212 | Caspase-6 | 83.69% | 97.56% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 82.69% | 89.34% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 82.31% | 98.59% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 81.92% | 97.21% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 81.56% | 87.45% |
| CHEMBL4506 | Q96EB6 | NAD-dependent deacetylase sirtuin 1 | 81.19% | 88.33% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.44% | 94.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 10365153 |
| LOTUS | LTS0242802 |
| wikiData | Q105105647 |