Ala-Asn-Asp-Pro
| Internal ID | eaf28c6d-7921-453e-b11d-e62d7c675f45 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides |
| IUPAC Name | (2S)-1-[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-aminopropanoyl]amino]-4-oxobutanoyl]amino]-3-carboxypropanoyl]pyrrolidine-2-carboxylic acid |
| SMILES (Canonical) | CC(C(=O)NC(CC(=O)N)C(=O)NC(CC(=O)O)C(=O)N1CCCC1C(=O)O)N |
| SMILES (Isomeric) | C[C@@H](C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CC(=O)O)C(=O)N1CCC[C@H]1C(=O)O)N |
| InChI | InChI=1S/C16H25N5O8/c1-7(17)13(25)19-8(5-11(18)22)14(26)20-9(6-12(23)24)15(27)21-4-2-3-10(21)16(28)29/h7-10H,2-6,17H2,1H3,(H2,18,22)(H,19,25)(H,20,26)(H,23,24)(H,28,29)/t7-,8-,9-,10-/m0/s1 |
| InChI Key | YIQAOPNCIJVKDN-XKNYDFJKSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C16H25N5O8 |
| Molecular Weight | 415.40 g/mol |
| Exact Mass | 415.17031277 g/mol |
| Topological Polar Surface Area (TPSA) | 222.00 Ų |
| XlogP | -7.50 |
| Atomic LogP (AlogP) | -3.27 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 10 |
| ANDP |
| A-N-D-P |
| L-Ala-L-Asn-L-Asp-L-Pro |
| CHEBI:73329 |
| L-alanyl-L-asparaginyl-L-alpha-aspartyl-L-proline |
| Q27140439 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.7447 | 74.47% |
| Caco-2 | - | 0.8778 | 87.78% |
| Blood Brain Barrier | - | 0.8250 | 82.50% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.6711 | 67.11% |
| OATP2B1 inhibitior | - | 0.8619 | 86.19% |
| OATP1B1 inhibitior | + | 0.9215 | 92.15% |
| OATP1B3 inhibitior | + | 0.9403 | 94.03% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.9384 | 93.84% |
| P-glycoprotein inhibitior | - | 0.7694 | 76.94% |
| P-glycoprotein substrate | - | 0.5348 | 53.48% |
| CYP3A4 substrate | + | 0.5365 | 53.65% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8266 | 82.66% |
| CYP3A4 inhibition | - | 0.9841 | 98.41% |
| CYP2C9 inhibition | - | 0.9581 | 95.81% |
| CYP2C19 inhibition | - | 0.9378 | 93.78% |
| CYP2D6 inhibition | - | 0.9736 | 97.36% |
| CYP1A2 inhibition | - | 0.9397 | 93.97% |
| CYP2C8 inhibition | - | 0.9530 | 95.30% |
| CYP inhibitory promiscuity | - | 0.9882 | 98.82% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.6858 | 68.58% |
| Eye corrosion | - | 0.9876 | 98.76% |
| Eye irritation | - | 0.9770 | 97.70% |
| Skin irritation | - | 0.7825 | 78.25% |
| Skin corrosion | - | 0.9388 | 93.88% |
| Ames mutagenesis | - | 0.7200 | 72.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7638 | 76.38% |
| Micronuclear | + | 0.7400 | 74.00% |
| Hepatotoxicity | + | 0.8282 | 82.82% |
| skin sensitisation | - | 0.9151 | 91.51% |
| Respiratory toxicity | + | 0.8556 | 85.56% |
| Reproductive toxicity | + | 0.8667 | 86.67% |
| Mitochondrial toxicity | + | 0.7250 | 72.50% |
| Nephrotoxicity | - | 0.6206 | 62.06% |
| Acute Oral Toxicity (c) | III | 0.6307 | 63.07% |
| Estrogen receptor binding | - | 0.5356 | 53.56% |
| Androgen receptor binding | - | 0.5852 | 58.52% |
| Thyroid receptor binding | - | 0.5521 | 55.21% |
| Glucocorticoid receptor binding | + | 0.5645 | 56.45% |
| Aromatase binding | - | 0.6588 | 65.88% |
| PPAR gamma | - | 0.5575 | 55.75% |
| Honey bee toxicity | - | 0.9354 | 93.54% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.7400 | 74.00% |
| Fish aquatic toxicity | - | 0.6155 | 61.55% |
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 | 98.08% | 98.95% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 97.75% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.25% | 96.09% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 96.97% | 98.33% |
| CHEMBL4801 | P29466 | Caspase-1 | 96.62% | 96.85% |
| CHEMBL4979 | P13866 | Sodium/glucose cotransporter 1 | 96.43% | 98.24% |
| CHEMBL3468 | P55210 | Caspase-7 | 95.24% | 95.68% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 95.17% | 90.17% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 94.12% | 100.00% |
| CHEMBL4394 | Q9NYA1 | Sphingosine kinase 1 | 93.94% | 96.03% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 90.46% | 91.19% |
| CHEMBL4618 | P09960 | Leukotriene A4 hydrolase | 90.45% | 97.86% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 89.72% | 96.47% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 89.68% | 100.00% |
| CHEMBL2334 | P42574 | Caspase-3 | 89.67% | 98.25% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 89.18% | 93.00% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 88.72% | 98.10% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 88.62% | 93.56% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 88.18% | 97.64% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 87.20% | 89.63% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.09% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.57% | 97.09% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 85.38% | 94.33% |
| CHEMBL4777 | P25929 | Neuropeptide Y receptor type 1 | 85.06% | 96.67% |
| CHEMBL3776 | Q14790 | Caspase-8 | 84.76% | 97.06% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 84.22% | 90.20% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 84.14% | 94.66% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 83.66% | 96.95% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.45% | 100.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 82.81% | 82.69% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 82.47% | 94.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.34% | 95.89% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 82.26% | 90.24% |
| CHEMBL274 | P51681 | C-C chemokine receptor type 5 | 81.98% | 98.77% |
| CHEMBL4123 | P30989 | Neurotensin receptor 1 | 81.62% | 96.67% |
| CHEMBL5028 | O14672 | ADAM10 | 81.54% | 97.50% |
| CHEMBL4018 | P49146 | Neuropeptide Y receptor type 2 | 81.34% | 98.94% |
| CHEMBL4330 | Q9NS75 | Cysteinyl leukotriene receptor 2 | 81.33% | 98.00% |
| CHEMBL3784 | Q09472 | Histone acetyltransferase p300 | 81.07% | 93.33% |
| CHEMBL4198 | P98170 | Inhibitor of apoptosis protein 3 | 80.75% | 97.79% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.14% | 90.71% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 71464671 |
| LOTUS | LTS0214947 |
| wikiData | Q27140439 |