Ala-Gly-Tyr
| Internal ID | d7a89eb5-dcbd-4caa-b7d9-1fc8619952c2 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides |
| IUPAC Name | (2S)-2-[[2-[[(2S)-2-aminopropanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C14H19N3O5/c1-8(15)13(20)16-7-12(19)17-11(14(21)22)6-9-2-4-10(18)5-3-9/h2-5,8,11,18H,6-7,15H2,1H3,(H,16,20)(H,17,19)(H,21,22)/t8-,11-/m0/s1 |
| InChI Key | NIZKGBJVCMRDKO-KWQFWETISA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C14H19N3O5 |
| Molecular Weight | 309.32 g/mol |
| Exact Mass | 309.13247072 g/mol |
| Topological Polar Surface Area (TPSA) | 142.00 Ų |
| XlogP | -3.40 |
| Atomic LogP (AlogP) | -1.03 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 7 |
| L-Ala-Gly-L-Tyr |
| Alanyl-glycyl-tyrosine |
| L-alanylglycyl-L-tyrosine |
| L-Alanyl-glycyl-L-tyrosine |
| A-G-Y |
| SCHEMBL8989988 |
| CHEBI:73351 |
| Q27140457 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8789 | 87.89% |
| Caco-2 | - | 0.8547 | 85.47% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.7714 | 77.14% |
| Subcellular localzation | Mitochondria | 0.7052 | 70.52% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8845 | 88.45% |
| OATP1B3 inhibitior | + | 0.9526 | 95.26% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.8714 | 87.14% |
| P-glycoprotein inhibitior | - | 0.9512 | 95.12% |
| P-glycoprotein substrate | - | 0.6387 | 63.87% |
| CYP3A4 substrate | - | 0.5752 | 57.52% |
| CYP2C9 substrate | - | 0.8052 | 80.52% |
| CYP2D6 substrate | - | 0.7886 | 78.86% |
| CYP3A4 inhibition | - | 0.9425 | 94.25% |
| CYP2C9 inhibition | - | 0.9380 | 93.80% |
| CYP2C19 inhibition | - | 0.9076 | 90.76% |
| CYP2D6 inhibition | - | 0.9477 | 94.77% |
| CYP1A2 inhibition | - | 0.9358 | 93.58% |
| CYP2C8 inhibition | - | 0.8326 | 83.26% |
| CYP inhibitory promiscuity | - | 0.9810 | 98.10% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.7900 | 79.00% |
| Carcinogenicity (trinary) | Non-required | 0.6918 | 69.18% |
| Eye corrosion | - | 0.9938 | 99.38% |
| Eye irritation | - | 0.9886 | 98.86% |
| Skin irritation | - | 0.8124 | 81.24% |
| Skin corrosion | - | 0.9525 | 95.25% |
| Ames mutagenesis | - | 0.7200 | 72.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4601 | 46.01% |
| Micronuclear | + | 0.7100 | 71.00% |
| Hepatotoxicity | - | 0.5592 | 55.92% |
| skin sensitisation | - | 0.8940 | 89.40% |
| Respiratory toxicity | + | 0.7444 | 74.44% |
| Reproductive toxicity | + | 0.8111 | 81.11% |
| Mitochondrial toxicity | + | 0.6375 | 63.75% |
| Nephrotoxicity | - | 0.8409 | 84.09% |
| Acute Oral Toxicity (c) | III | 0.6710 | 67.10% |
| Estrogen receptor binding | - | 0.7660 | 76.60% |
| Androgen receptor binding | - | 0.4932 | 49.32% |
| Thyroid receptor binding | - | 0.5623 | 56.23% |
| Glucocorticoid receptor binding | - | 0.6433 | 64.33% |
| Aromatase binding | - | 0.7208 | 72.08% |
| PPAR gamma | + | 0.5305 | 53.05% |
| Honey bee toxicity | - | 0.9542 | 95.42% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.7600 | 76.00% |
| Fish aquatic toxicity | - | 0.6122 | 61.22% |
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 | 99.60% | 98.95% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 96.73% | 90.20% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.97% | 94.45% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.96% | 99.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.51% | 91.11% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 93.37% | 83.82% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 92.72% | 90.17% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 92.72% | 97.23% |
| CHEMBL236 | P41143 | Delta opioid receptor | 92.50% | 99.35% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.29% | 96.09% |
| CHEMBL5261 | Q7L7X3 | Serine/threonine-protein kinase TAO1 | 91.97% | 89.33% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 91.31% | 97.21% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 90.96% | 100.00% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 90.33% | 92.29% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 89.81% | 95.50% |
| CHEMBL5701 | Q9H2K8 | Serine/threonine-protein kinase TAO3 | 88.87% | 96.67% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 86.39% | 100.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 85.61% | 96.95% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.34% | 90.71% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 83.68% | 99.15% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.46% | 95.56% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 83.25% | 93.56% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 82.23% | 93.10% |
| CHEMBL2535 | P11166 | Glucose transporter | 81.87% | 98.75% |
| CHEMBL4973 | P43004 | Excitatory amino acid transporter 2 | 81.30% | 98.75% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 54113898 |
| LOTUS | LTS0227898 |
| wikiData | Q27140457 |