Aspartylglycine
| Internal ID | c004b361-9b94-4ce5-a797-9719b8e8558e |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Dipeptides |
| IUPAC Name | (3S)-3-amino-4-(carboxymethylamino)-4-oxobutanoic acid |
| SMILES (Canonical) | C(C(C(=O)NCC(=O)O)N)C(=O)O |
| SMILES (Isomeric) | C([C@@H](C(=O)NCC(=O)O)N)C(=O)O |
| InChI | InChI=1S/C6H10N2O5/c7-3(1-4(9)10)6(13)8-2-5(11)12/h3H,1-2,7H2,(H,8,13)(H,9,10)(H,11,12)/t3-/m0/s1 |
| InChI Key | JHFNSBBHKSZXKB-VKHMYHEASA-N |
| Popularity | 31 references in papers |
| Molecular Formula | C6H10N2O5 |
| Molecular Weight | 190.15 g/mol |
| Exact Mass | 190.05897142 g/mol |
| Topological Polar Surface Area (TPSA) | 130.00 Ų |
| XlogP | -4.50 |
| Atomic LogP (AlogP) | -2.01 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 5 |
| Asp-gly |
| (S)-3-Amino-4-((carboxymethyl)amino)-4-oxobutanoic acid |
| H-ASP-GLY-OH |
| Aspartylglycine |
| L-Aspartylglycine |
| L-alpha-aspartylglycine |
| aspartyl-glycine |
| (3S)-3-amino-4-(carboxymethylamino)-4-oxobutanoic acid |
| 69Y3FAP7XY |
| CHEMBL421171 |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.6641 | 66.41% |
| Caco-2 | - | 0.9152 | 91.52% |
| Blood Brain Barrier | + | 0.8000 | 80.00% |
| Human oral bioavailability | + | 0.7143 | 71.43% |
| Subcellular localzation | Mitochondria | 0.5522 | 55.22% |
| OATP2B1 inhibitior | - | 0.8586 | 85.86% |
| OATP1B1 inhibitior | + | 0.9686 | 96.86% |
| OATP1B3 inhibitior | + | 0.9350 | 93.50% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | - | 0.9801 | 98.01% |
| P-glycoprotein inhibitior | - | 0.9890 | 98.90% |
| P-glycoprotein substrate | - | 0.9454 | 94.54% |
| CYP3A4 substrate | - | 0.7417 | 74.17% |
| CYP2C9 substrate | - | 0.6230 | 62.30% |
| CYP2D6 substrate | - | 0.7899 | 78.99% |
| CYP3A4 inhibition | - | 0.9787 | 97.87% |
| CYP2C9 inhibition | - | 0.9591 | 95.91% |
| CYP2C19 inhibition | - | 0.9643 | 96.43% |
| CYP2D6 inhibition | - | 0.9631 | 96.31% |
| CYP1A2 inhibition | - | 0.9637 | 96.37% |
| CYP2C8 inhibition | - | 0.9774 | 97.74% |
| CYP inhibitory promiscuity | - | 0.9950 | 99.50% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8800 | 88.00% |
| Carcinogenicity (trinary) | Non-required | 0.7422 | 74.22% |
| Eye corrosion | - | 0.9853 | 98.53% |
| Eye irritation | - | 0.6238 | 62.38% |
| Skin irritation | - | 0.8496 | 84.96% |
| Skin corrosion | - | 0.9809 | 98.09% |
| Ames mutagenesis | - | 0.6000 | 60.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7849 | 78.49% |
| Micronuclear | + | 0.5800 | 58.00% |
| Hepatotoxicity | + | 0.6750 | 67.50% |
| skin sensitisation | - | 0.9405 | 94.05% |
| Respiratory toxicity | - | 0.7000 | 70.00% |
| Reproductive toxicity | - | 0.5275 | 52.75% |
| Mitochondrial toxicity | - | 0.7125 | 71.25% |
| Nephrotoxicity | - | 0.7480 | 74.80% |
| Acute Oral Toxicity (c) | III | 0.5557 | 55.57% |
| Estrogen receptor binding | - | 0.9635 | 96.35% |
| Androgen receptor binding | - | 0.8119 | 81.19% |
| Thyroid receptor binding | - | 0.7938 | 79.38% |
| Glucocorticoid receptor binding | - | 0.6712 | 67.12% |
| Aromatase binding | - | 0.9348 | 93.48% |
| PPAR gamma | - | 0.7134 | 71.34% |
| Honey bee toxicity | - | 0.9635 | 96.35% |
| Biodegradation | + | 0.5500 | 55.00% |
| Crustacea aquatic toxicity | - | 0.8300 | 83.00% |
| Fish aquatic toxicity | - | 0.9085 | 90.85% |
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 | 98.69% | 83.82% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.01% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.54% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 90.50% | 90.17% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 88.26% | 92.29% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 87.89% | 96.95% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 85.57% | 90.20% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 85.39% | 97.21% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.02% | 99.17% |
| CHEMBL236 | P41143 | Delta opioid receptor | 84.83% | 99.35% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 84.61% | 100.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 84.51% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.03% | 94.45% |
| CHEMBL3308 | P55212 | Caspase-6 | 80.09% | 97.56% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 151148 |
| LOTUS | LTS0170176 |
| wikiData | Q27140535 |