Leu-Phe-Asp
| Internal ID | 2d76f669-3e57-4a75-a756-47b4366ed7a5 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides |
| IUPAC Name | (2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]butanedioic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C19H27N3O6/c1-11(2)8-13(20)17(25)21-14(9-12-6-4-3-5-7-12)18(26)22-15(19(27)28)10-16(23)24/h3-7,11,13-15H,8-10,20H2,1-2H3,(H,21,25)(H,22,26)(H,23,24)(H,27,28)/t13-,14-,15-/m0/s1 |
| InChI Key | ZAVCJRJOQKIOJW-KKUMJFAQSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C19H27N3O6 |
| Molecular Weight | 393.40 g/mol |
| Exact Mass | 393.18998559 g/mol |
| Topological Polar Surface Area (TPSA) | 159.00 Ų |
| XlogP | -2.30 |
| Atomic LogP (AlogP) | 0.13 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 11 |
| L-leucyl-L-phenylalanyl-L-aspartic acid |
| LFD |
| L-Leu-L-Phe-L-Asp |
| L-F-D |
| CHEBI:73571 |
| Leucyl-phenylalanyl-aspartic acid |
| Q27140993 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8207 | 82.07% |
| Caco-2 | - | 0.7938 | 79.38% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | + | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.6252 | 62.52% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9333 | 93.33% |
| OATP1B3 inhibitior | + | 0.9428 | 94.28% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | - | 0.6067 | 60.67% |
| P-glycoprotein inhibitior | - | 0.7270 | 72.70% |
| P-glycoprotein substrate | - | 0.5562 | 55.62% |
| CYP3A4 substrate | - | 0.5348 | 53.48% |
| CYP2C9 substrate | - | 0.5943 | 59.43% |
| CYP2D6 substrate | - | 0.8036 | 80.36% |
| CYP3A4 inhibition | - | 0.9307 | 93.07% |
| CYP2C9 inhibition | - | 0.9425 | 94.25% |
| CYP2C19 inhibition | - | 0.9348 | 93.48% |
| CYP2D6 inhibition | - | 0.9585 | 95.85% |
| CYP1A2 inhibition | - | 0.9385 | 93.85% |
| CYP2C8 inhibition | - | 0.8898 | 88.98% |
| CYP inhibitory promiscuity | - | 0.9877 | 98.77% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7618 | 76.18% |
| Carcinogenicity (trinary) | Non-required | 0.7357 | 73.57% |
| Eye corrosion | - | 0.9950 | 99.50% |
| Eye irritation | - | 0.9895 | 98.95% |
| Skin irritation | - | 0.8682 | 86.82% |
| Skin corrosion | - | 0.9741 | 97.41% |
| Ames mutagenesis | - | 0.7900 | 79.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6430 | 64.30% |
| Micronuclear | + | 0.6800 | 68.00% |
| Hepatotoxicity | - | 0.5194 | 51.94% |
| skin sensitisation | - | 0.9121 | 91.21% |
| Respiratory toxicity | + | 0.8111 | 81.11% |
| Reproductive toxicity | + | 0.6778 | 67.78% |
| Mitochondrial toxicity | + | 0.5375 | 53.75% |
| Nephrotoxicity | - | 0.7249 | 72.49% |
| Acute Oral Toxicity (c) | III | 0.4889 | 48.89% |
| Estrogen receptor binding | + | 0.5837 | 58.37% |
| Androgen receptor binding | + | 0.5469 | 54.69% |
| Thyroid receptor binding | - | 0.6195 | 61.95% |
| Glucocorticoid receptor binding | - | 0.5367 | 53.67% |
| Aromatase binding | - | 0.6983 | 69.83% |
| PPAR gamma | - | 0.5000 | 50.00% |
| Honey bee toxicity | - | 0.9529 | 95.29% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.7100 | 71.00% |
| Fish aquatic toxicity | + | 0.6692 | 66.92% |
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 | 99.67% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 99.56% | 90.17% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 97.30% | 90.20% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.37% | 96.09% |
| CHEMBL3837 | P07711 | Cathepsin L | 93.73% | 96.61% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 93.31% | 93.56% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 92.73% | 83.82% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 92.11% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.73% | 95.56% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 90.70% | 98.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.63% | 99.17% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 86.87% | 95.50% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 85.17% | 91.11% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 83.53% | 92.29% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 83.53% | 100.00% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 82.19% | 97.23% |
| CHEMBL2095164 | P49354 | Geranylgeranyl transferase type I | 81.27% | 92.80% |
| CHEMBL5028 | O14672 | ADAM10 | 80.93% | 97.50% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 80.89% | 97.21% |
| CHEMBL3308 | P55212 | Caspase-6 | 80.14% | 97.56% |
| CHEMBL209 | P07477 | Trypsin I | 80.14% | 90.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 71464636 |
| LOTUS | LTS0125905 |
| wikiData | Q27140993 |