Asp-Ser
| Internal ID | fb251682-f524-4de7-8af8-ab6c7e921855 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Dipeptides |
| IUPAC Name | (3S)-3-amino-4-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-4-oxobutanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C7H12N2O6/c8-3(1-5(11)12)6(13)9-4(2-10)7(14)15/h3-4,10H,1-2,8H2,(H,9,13)(H,11,12)(H,14,15)/t3-,4-/m0/s1 |
| InChI Key | DWBZEJHQQIURML-IMJSIDKUSA-N |
| Popularity | 7 references in papers |
| Molecular Formula | C7H12N2O6 |
| Molecular Weight | 220.18 g/mol |
| Exact Mass | 220.06953611 g/mol |
| Topological Polar Surface Area (TPSA) | 150.00 Ų |
| XlogP | -5.20 |
| Atomic LogP (AlogP) | -2.65 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 6 |
| aspartyl-serine |
| CHEBI:73454 |
| L-Aspartyl-L-Serine |
| L-Asp-L-Ser |
| L-alpha-aspartyl-L-serine |
| CHEMBL1222267 |
| Q27140539 |
| D-S |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6360 | 63.60% |
| Caco-2 | - | 0.9630 | 96.30% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.4897 | 48.97% |
| OATP2B1 inhibitior | - | 0.8574 | 85.74% |
| OATP1B1 inhibitior | + | 0.9564 | 95.64% |
| OATP1B3 inhibitior | + | 0.9051 | 90.51% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.9866 | 98.66% |
| P-glycoprotein inhibitior | - | 0.9825 | 98.25% |
| P-glycoprotein substrate | - | 0.9561 | 95.61% |
| CYP3A4 substrate | - | 0.6872 | 68.72% |
| CYP2C9 substrate | - | 0.6255 | 62.55% |
| CYP2D6 substrate | - | 0.8016 | 80.16% |
| CYP3A4 inhibition | - | 0.9183 | 91.83% |
| CYP2C9 inhibition | - | 0.9553 | 95.53% |
| CYP2C19 inhibition | - | 0.9594 | 95.94% |
| CYP2D6 inhibition | - | 0.9433 | 94.33% |
| CYP1A2 inhibition | - | 0.9553 | 95.53% |
| CYP2C8 inhibition | - | 0.9785 | 97.85% |
| CYP inhibitory promiscuity | - | 0.9956 | 99.56% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.8100 | 81.00% |
| Carcinogenicity (trinary) | Non-required | 0.7129 | 71.29% |
| Eye corrosion | - | 0.9783 | 97.83% |
| Eye irritation | - | 0.9360 | 93.60% |
| Skin irritation | - | 0.8309 | 83.09% |
| Skin corrosion | - | 0.9810 | 98.10% |
| Ames mutagenesis | - | 0.6400 | 64.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7940 | 79.40% |
| Micronuclear | + | 0.6300 | 63.00% |
| Hepatotoxicity | - | 0.5916 | 59.16% |
| skin sensitisation | - | 0.9530 | 95.30% |
| Respiratory toxicity | - | 0.5444 | 54.44% |
| Reproductive toxicity | - | 0.5556 | 55.56% |
| Mitochondrial toxicity | - | 0.5875 | 58.75% |
| Nephrotoxicity | + | 0.4529 | 45.29% |
| Acute Oral Toxicity (c) | III | 0.5288 | 52.88% |
| Estrogen receptor binding | - | 0.7771 | 77.71% |
| Androgen receptor binding | - | 0.7961 | 79.61% |
| Thyroid receptor binding | - | 0.7670 | 76.70% |
| Glucocorticoid receptor binding | - | 0.5403 | 54.03% |
| Aromatase binding | - | 0.8297 | 82.97% |
| PPAR gamma | - | 0.6374 | 63.74% |
| Honey bee toxicity | - | 0.9261 | 92.61% |
| Biodegradation | - | 0.5750 | 57.50% |
| Crustacea aquatic toxicity | - | 0.8500 | 85.00% |
| Fish aquatic toxicity | - | 0.9607 | 96.07% |
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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 96.57% | 83.82% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 94.05% | 90.20% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.09% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.03% | 96.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 89.55% | 95.93% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 89.47% | 92.29% |
| CHEMBL3776 | Q14790 | Caspase-8 | 89.36% | 97.06% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 88.51% | 90.17% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 88.38% | 100.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 88.28% | 93.56% |
| CHEMBL236 | P41143 | Delta opioid receptor | 88.23% | 99.35% |
| CHEMBL4801 | P29466 | Caspase-1 | 88.03% | 96.85% |
| CHEMBL4394 | Q9NYA1 | Sphingosine kinase 1 | 87.67% | 96.03% |
| CHEMBL2334 | P42574 | Caspase-3 | 87.57% | 98.25% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 86.43% | 96.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.75% | 99.17% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.16% | 91.19% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.57% | 94.45% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 83.12% | 100.00% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 82.90% | 97.21% |
| CHEMBL3308 | P55212 | Caspase-6 | 82.26% | 97.56% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.20% | 94.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 9964514 |
| LOTUS | LTS0275775 |
| wikiData | Q27140539 |