2-Amino-5-[(4-amino-1-carboxybutyl)amino]-5-oxopentanoic acid
| Internal ID | 51213e2e-67d4-4a56-8004-b884a04ab86e |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Dipeptides |
| IUPAC Name | 2-amino-5-[(4-amino-1-carboxybutyl)amino]-5-oxopentanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C10H19N3O5/c11-5-1-2-7(10(17)18)13-8(14)4-3-6(12)9(15)16/h6-7H,1-5,11-12H2,(H,13,14)(H,15,16)(H,17,18) |
| InChI Key | BBAYFIRFVORJLJ-UHFFFAOYSA-N |
| Popularity | 6 references in papers |
| Molecular Formula | C10H19N3O5 |
| Molecular Weight | 261.28 g/mol |
| Exact Mass | 261.13247072 g/mol |
| Topological Polar Surface Area (TPSA) | 156.00 Ų |
| XlogP | -6.60 |
| Atomic LogP (AlogP) | -1.51 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 9 |
| There are no found synonyms. |
![2D Structure of 2-Amino-5-[(4-amino-1-carboxybutyl)amino]-5-oxopentanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/2-amino-5-4-amino-1-carboxybutylamino-5-oxopentanoic-acid.jpg "2D Structure of 2-Amino-5-[(4-amino-1-carboxybutyl)amino]-5-oxopentanoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.5845 | 58.45% |
| Caco-2 | - | 0.9575 | 95.75% |
| Blood Brain Barrier | + | 0.8500 | 85.00% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.7141 | 71.41% |
| OATP2B1 inhibitior | - | 0.8526 | 85.26% |
| OATP1B1 inhibitior | + | 0.9439 | 94.39% |
| OATP1B3 inhibitior | + | 0.9535 | 95.35% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.9377 | 93.77% |
| P-glycoprotein inhibitior | - | 0.9524 | 95.24% |
| P-glycoprotein substrate | - | 0.8698 | 86.98% |
| CYP3A4 substrate | - | 0.6302 | 63.02% |
| CYP2C9 substrate | - | 0.6329 | 63.29% |
| CYP2D6 substrate | - | 0.7783 | 77.83% |
| CYP3A4 inhibition | - | 0.9115 | 91.15% |
| CYP2C9 inhibition | - | 0.9608 | 96.08% |
| CYP2C19 inhibition | - | 0.9533 | 95.33% |
| CYP2D6 inhibition | - | 0.9619 | 96.19% |
| CYP1A2 inhibition | - | 0.9699 | 96.99% |
| CYP2C8 inhibition | - | 0.9623 | 96.23% |
| CYP inhibitory promiscuity | - | 0.9959 | 99.59% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8600 | 86.00% |
| Carcinogenicity (trinary) | Non-required | 0.7226 | 72.26% |
| Eye corrosion | - | 0.9884 | 98.84% |
| Eye irritation | - | 0.9642 | 96.42% |
| Skin irritation | - | 0.9024 | 90.24% |
| Skin corrosion | - | 0.9260 | 92.60% |
| Ames mutagenesis | - | 0.5200 | 52.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6161 | 61.61% |
| Micronuclear | - | 0.5900 | 59.00% |
| Hepatotoxicity | - | 0.5798 | 57.98% |
| skin sensitisation | - | 0.9604 | 96.04% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | - | 0.6667 | 66.67% |
| Mitochondrial toxicity | - | 0.7250 | 72.50% |
| Nephrotoxicity | - | 0.7619 | 76.19% |
| Acute Oral Toxicity (c) | IV | 0.5363 | 53.63% |
| Estrogen receptor binding | + | 0.5713 | 57.13% |
| Androgen receptor binding | - | 0.7811 | 78.11% |
| Thyroid receptor binding | - | 0.6947 | 69.47% |
| Glucocorticoid receptor binding | + | 0.5559 | 55.59% |
| Aromatase binding | - | 0.7087 | 70.87% |
| PPAR gamma | + | 0.7003 | 70.03% |
| Honey bee toxicity | - | 0.9561 | 95.61% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | - | 0.7700 | 77.00% |
| Fish aquatic toxicity | - | 0.9204 | 92.04% |
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 | 99.35% | 83.82% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 97.34% | 99.17% |
| CHEMBL236 | P41143 | Delta opioid receptor | 94.79% | 99.35% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 94.39% | 92.29% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 93.19% | 90.20% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 91.76% | 97.21% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.72% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.68% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.48% | 91.11% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 88.73% | 96.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 88.57% | 90.17% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 87.93% | 95.17% |
| CHEMBL4101 | P17612 | cAMP-dependent protein kinase alpha-catalytic subunit | 87.03% | 82.86% |
| CHEMBL233 | P35372 | Mu opioid receptor | 86.97% | 97.93% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 86.55% | 100.00% |
| CHEMBL2973 | O75116 | Rho-associated protein kinase 2 | 86.33% | 96.73% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 86.19% | 90.71% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 86.19% | 93.18% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 84.70% | 98.33% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 84.58% | 100.00% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 81.52% | 97.23% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.97% | 93.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.94% | 94.45% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.81% | 91.19% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 80.35% | 97.29% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 16657135 |
| LOTUS | LTS0052788 |
| wikiData | Q104922611 |