Asp-Phe-Asp-Gln
| Internal ID | 86e5e062-ed3a-4f0f-b67f-391357345178 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides |
| IUPAC Name | (2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-3-phenylpropanoyl]amino]-3-carboxypropanoyl]amino]-5-oxopentanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H29N5O10/c23-12(9-17(29)30)19(33)26-14(8-11-4-2-1-3-5-11)20(34)27-15(10-18(31)32)21(35)25-13(22(36)37)6-7-16(24)28/h1-5,12-15H,6-10,23H2,(H2,24,28)(H,25,35)(H,26,33)(H,27,34)(H,29,30)(H,31,32)(H,36,37)/t12-,13-,14-,15-/m0/s1 |
| InChI Key | APXVSPGLYXFFSD-AJNGGQMLSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C22H29N5O10 |
| Molecular Weight | 523.50 g/mol |
| Exact Mass | 523.19144214 g/mol |
| Topological Polar Surface Area (TPSA) | 268.00 Ų |
| XlogP | -5.10 |
| Atomic LogP (AlogP) | -2.69 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 8 |
| Rotatable Bonds | 16 |
| DFDQ |
| D-F-D-Q |
| L-Asp-L-Phe-L-Asp-L-Gln |
| SCHEMBL29366744 |
| CHEBI:73437 |
| Q27140523 |
| L-alpha-aspartyl-L-phenylalanyl-L-alpha-aspartyl-L-glutamine |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.6298 | 62.98% |
| Caco-2 | - | 0.9327 | 93.27% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.6796 | 67.96% |
| OATP2B1 inhibitior | - | 0.7189 | 71.89% |
| OATP1B1 inhibitior | + | 0.9237 | 92.37% |
| OATP1B3 inhibitior | + | 0.9505 | 95.05% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9822 | 98.22% |
| BSEP inhibitior | + | 0.6397 | 63.97% |
| P-glycoprotein inhibitior | - | 0.4700 | 47.00% |
| P-glycoprotein substrate | - | 0.6685 | 66.85% |
| CYP3A4 substrate | - | 0.5000 | 50.00% |
| CYP2C9 substrate | + | 0.5648 | 56.48% |
| CYP2D6 substrate | - | 0.7860 | 78.60% |
| CYP3A4 inhibition | - | 0.9392 | 93.92% |
| CYP2C9 inhibition | - | 0.9663 | 96.63% |
| CYP2C19 inhibition | - | 0.9641 | 96.41% |
| CYP2D6 inhibition | - | 0.9274 | 92.74% |
| CYP1A2 inhibition | - | 0.9689 | 96.89% |
| CYP2C8 inhibition | - | 0.8302 | 83.02% |
| CYP inhibitory promiscuity | - | 0.9845 | 98.45% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9011 | 90.11% |
| Carcinogenicity (trinary) | Non-required | 0.7645 | 76.45% |
| Eye corrosion | - | 0.9962 | 99.62% |
| Eye irritation | - | 0.9510 | 95.10% |
| Skin irritation | - | 0.8632 | 86.32% |
| Skin corrosion | - | 0.9246 | 92.46% |
| Ames mutagenesis | - | 0.7600 | 76.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6078 | 60.78% |
| Micronuclear | + | 0.6700 | 67.00% |
| Hepatotoxicity | - | 0.5894 | 58.94% |
| skin sensitisation | - | 0.9318 | 93.18% |
| Respiratory toxicity | + | 0.8556 | 85.56% |
| Reproductive toxicity | + | 0.6889 | 68.89% |
| Mitochondrial toxicity | + | 0.7750 | 77.50% |
| Nephrotoxicity | - | 0.7533 | 75.33% |
| Acute Oral Toxicity (c) | III | 0.4856 | 48.56% |
| Estrogen receptor binding | + | 0.5974 | 59.74% |
| Androgen receptor binding | - | 0.4913 | 49.13% |
| Thyroid receptor binding | - | 0.5703 | 57.03% |
| Glucocorticoid receptor binding | - | 0.4788 | 47.88% |
| Aromatase binding | - | 0.5611 | 56.11% |
| PPAR gamma | + | 0.6252 | 62.52% |
| Honey bee toxicity | - | 0.9237 | 92.37% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.7300 | 73.00% |
| Fish aquatic toxicity | - | 0.7465 | 74.65% |
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 |
|---|---|---|---|---|
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 99.25% | 90.17% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 99.03% | 83.82% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.90% | 98.95% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 98.56% | 90.20% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.69% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.37% | 99.17% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 91.46% | 82.69% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 91.29% | 94.23% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.94% | 91.11% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 90.92% | 100.00% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 90.91% | 98.33% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 88.99% | 95.50% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 88.04% | 93.56% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.88% | 95.56% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 87.72% | 94.62% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 86.91% | 97.23% |
| CHEMBL2327 | P21452 | Neurokinin 2 receptor | 86.77% | 98.89% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 86.62% | 93.00% |
| CHEMBL4394 | Q9NYA1 | Sphingosine kinase 1 | 86.61% | 96.03% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 85.45% | 100.00% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 85.24% | 94.08% |
| CHEMBL4801 | P29466 | Caspase-1 | 80.68% | 96.85% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 71464631 |
| LOTUS | LTS0062653 |
| wikiData | Q27140523 |