Ala-Gly-His
| Internal ID | 9430bc59-5907-464b-9ca7-b1daf70285b1 |
| 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-(1H-imidazol-5-yl)propanoic acid |
| SMILES (Canonical) | CC(C(=O)NCC(=O)NC(CC1=CN=CN1)C(=O)O)N |
| SMILES (Isomeric) | C[C@@H](C(=O)NCC(=O)N[C@@H](CC1=CN=CN1)C(=O)O)N |
| InChI | InChI=1S/C11H17N5O4/c1-6(12)10(18)14-4-9(17)16-8(11(19)20)2-7-3-13-5-15-7/h3,5-6,8H,2,4,12H2,1H3,(H,13,15)(H,14,18)(H,16,17)(H,19,20)/t6-,8-/m0/s1 |
| InChI Key | BTBUEVAGZCKULD-XPUUQOCRSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C11H17N5O4 |
| Molecular Weight | 283.28 g/mol |
| Exact Mass | 283.12805404 g/mol |
| Topological Polar Surface Area (TPSA) | 150.00 Ų |
| XlogP | -4.10 |
| Atomic LogP (AlogP) | -2.01 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 7 |
| L-Ala-Gly-L-His |
| Alanyl-glycyl-histidine |
| L-alanylglycyl-L-histidine |
| A-G-H |
| L-Alanyl-glycyl-L-histidine |
| CHEBI:73348 |
| Q27140452 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6535 | 65.35% |
| Caco-2 | - | 0.8737 | 87.37% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.4996 | 49.96% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | - | 0.4013 | 40.13% |
| OATP1B3 inhibitior | + | 0.9428 | 94.28% |
| MATE1 inhibitior | - | 0.9809 | 98.09% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.9474 | 94.74% |
| P-glycoprotein inhibitior | - | 0.9676 | 96.76% |
| P-glycoprotein substrate | - | 0.6510 | 65.10% |
| CYP3A4 substrate | - | 0.5883 | 58.83% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8446 | 84.46% |
| CYP3A4 inhibition | - | 0.9702 | 97.02% |
| CYP2C9 inhibition | - | 0.9377 | 93.77% |
| CYP2C19 inhibition | - | 0.9497 | 94.97% |
| CYP2D6 inhibition | - | 0.9499 | 94.99% |
| CYP1A2 inhibition | - | 0.9471 | 94.71% |
| CYP2C8 inhibition | - | 0.8030 | 80.30% |
| CYP inhibitory promiscuity | - | 0.9860 | 98.60% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8400 | 84.00% |
| Carcinogenicity (trinary) | Non-required | 0.6537 | 65.37% |
| Eye corrosion | - | 0.9906 | 99.06% |
| Eye irritation | - | 0.9971 | 99.71% |
| Skin irritation | - | 0.8027 | 80.27% |
| Skin corrosion | - | 0.9412 | 94.12% |
| Ames mutagenesis | - | 0.7100 | 71.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7249 | 72.49% |
| Micronuclear | + | 0.7100 | 71.00% |
| Hepatotoxicity | - | 0.5842 | 58.42% |
| skin sensitisation | - | 0.9041 | 90.41% |
| Respiratory toxicity | + | 0.7667 | 76.67% |
| Reproductive toxicity | + | 0.9188 | 91.88% |
| Mitochondrial toxicity | + | 0.6875 | 68.75% |
| Nephrotoxicity | - | 0.8881 | 88.81% |
| Acute Oral Toxicity (c) | III | 0.6357 | 63.57% |
| Estrogen receptor binding | - | 0.7854 | 78.54% |
| Androgen receptor binding | - | 0.6880 | 68.80% |
| Thyroid receptor binding | - | 0.6505 | 65.05% |
| Glucocorticoid receptor binding | - | 0.6464 | 64.64% |
| Aromatase binding | - | 0.6831 | 68.31% |
| PPAR gamma | - | 0.5992 | 59.92% |
| Honey bee toxicity | - | 0.9444 | 94.44% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.8000 | 80.00% |
| Fish aquatic toxicity | - | 0.9078 | 90.78% |
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 | 97.94% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.13% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 96.61% | 90.17% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 96.14% | 89.63% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 95.51% | 90.20% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.78% | 94.45% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 94.31% | 97.23% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 93.15% | 92.29% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.53% | 99.17% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 87.59% | 83.82% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 85.04% | 93.56% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 84.02% | 85.14% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.70% | 90.71% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 83.55% | 100.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 83.38% | 91.11% |
| CHEMBL4296013 | Q5VWK5 | Interleukin-23 receptor | 82.62% | 88.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.66% | 96.00% |
| CHEMBL4816 | Q9Y243 | Serine/threonine-protein kinase AKT3 | 81.66% | 96.28% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 81.05% | 96.90% |
| CHEMBL2535 | P11166 | Glucose transporter | 80.26% | 98.75% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 71464564 |
| LOTUS | LTS0237418 |
| wikiData | Q27140452 |