Asp-Val-Gly-Pro
| Internal ID | 7b94a467-c988-4bf8-a724-58c493709c35 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides |
| IUPAC Name | (2S)-1-[2-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-3-methylbutanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid |
| SMILES (Canonical) | CC(C)C(C(=O)NCC(=O)N1CCCC1C(=O)O)NC(=O)C(CC(=O)O)N |
| SMILES (Isomeric) | CC(C)[C@@H](C(=O)NCC(=O)N1CCC[C@H]1C(=O)O)NC(=O)[C@H](CC(=O)O)N |
| InChI | InChI=1S/C16H26N4O7/c1-8(2)13(19-14(24)9(17)6-12(22)23)15(25)18-7-11(21)20-5-3-4-10(20)16(26)27/h8-10,13H,3-7,17H2,1-2H3,(H,18,25)(H,19,24)(H,22,23)(H,26,27)/t9-,10-,13-/m0/s1 |
| InChI Key | VXEORMGBKTUUCM-KWBADKCTSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C16H26N4O7 |
| Molecular Weight | 386.40 g/mol |
| Exact Mass | 386.18014918 g/mol |
| Topological Polar Surface Area (TPSA) | 179.00 Ų |
| XlogP | -3.80 |
| Atomic LogP (AlogP) | -1.88 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 9 |
| DVGP |
| L-Asp-L-Val-Gly-L-Pro |
| D-V-G-P |
| CHEBI:73441 |
| L-alpha-aspartyl-L-valylglycyl-L-proline |
| Q27140528 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.6882 | 68.82% |
| Caco-2 | - | 0.8688 | 86.88% |
| Blood Brain Barrier | - | 0.8750 | 87.50% |
| Human oral bioavailability | + | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.4914 | 49.14% |
| OATP2B1 inhibitior | - | 0.8589 | 85.89% |
| OATP1B1 inhibitior | + | 0.9297 | 92.97% |
| OATP1B3 inhibitior | + | 0.9403 | 94.03% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.8638 | 86.38% |
| P-glycoprotein inhibitior | - | 0.7622 | 76.22% |
| P-glycoprotein substrate | - | 0.5227 | 52.27% |
| CYP3A4 substrate | + | 0.5363 | 53.63% |
| CYP2C9 substrate | - | 0.8005 | 80.05% |
| CYP2D6 substrate | - | 0.8236 | 82.36% |
| CYP3A4 inhibition | - | 0.9894 | 98.94% |
| CYP2C9 inhibition | - | 0.9589 | 95.89% |
| CYP2C19 inhibition | - | 0.8993 | 89.93% |
| CYP2D6 inhibition | - | 0.9673 | 96.73% |
| CYP1A2 inhibition | - | 0.9360 | 93.60% |
| CYP2C8 inhibition | - | 0.9301 | 93.01% |
| CYP inhibitory promiscuity | - | 0.9831 | 98.31% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8600 | 86.00% |
| Carcinogenicity (trinary) | Non-required | 0.6668 | 66.68% |
| Eye corrosion | - | 0.9845 | 98.45% |
| Eye irritation | - | 0.9845 | 98.45% |
| Skin irritation | - | 0.7824 | 78.24% |
| Skin corrosion | - | 0.9285 | 92.85% |
| Ames mutagenesis | - | 0.7200 | 72.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6999 | 69.99% |
| Micronuclear | + | 0.7200 | 72.00% |
| Hepatotoxicity | + | 0.7066 | 70.66% |
| skin sensitisation | - | 0.9069 | 90.69% |
| Respiratory toxicity | + | 0.8000 | 80.00% |
| Reproductive toxicity | + | 0.8000 | 80.00% |
| Mitochondrial toxicity | + | 0.6875 | 68.75% |
| Nephrotoxicity | - | 0.7121 | 71.21% |
| Acute Oral Toxicity (c) | III | 0.6083 | 60.83% |
| Estrogen receptor binding | - | 0.7160 | 71.60% |
| Androgen receptor binding | - | 0.5000 | 50.00% |
| Thyroid receptor binding | - | 0.5000 | 50.00% |
| Glucocorticoid receptor binding | - | 0.5055 | 50.55% |
| Aromatase binding | - | 0.6891 | 68.91% |
| PPAR gamma | - | 0.5969 | 59.69% |
| Honey bee toxicity | - | 0.9574 | 95.74% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.7100 | 71.00% |
| Fish aquatic toxicity | - | 0.6961 | 69.61% |
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 | 99.17% | 98.95% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 98.05% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.33% | 96.09% |
| CHEMBL4979 | P13866 | Sodium/glucose cotransporter 1 | 94.98% | 98.24% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 94.83% | 98.33% |
| CHEMBL4801 | P29466 | Caspase-1 | 94.33% | 96.85% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 92.21% | 100.00% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 91.82% | 96.47% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 91.52% | 90.17% |
| CHEMBL4394 | Q9NYA1 | Sphingosine kinase 1 | 90.98% | 96.03% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.81% | 94.45% |
| CHEMBL4361 | Q07820 | Induced myeloid leukemia cell differentiation protein Mcl-1 | 90.44% | 95.52% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 89.84% | 90.00% |
| CHEMBL3468 | P55210 | Caspase-7 | 89.32% | 95.68% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 88.93% | 91.19% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 88.80% | 94.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.72% | 97.25% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 88.10% | 93.56% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 87.99% | 94.66% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 87.28% | 90.71% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 87.17% | 98.10% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.00% | 97.09% |
| CHEMBL274 | P51681 | C-C chemokine receptor type 5 | 86.73% | 98.77% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 86.02% | 94.33% |
| CHEMBL236 | P41143 | Delta opioid receptor | 85.93% | 99.35% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 85.90% | 100.00% |
| CHEMBL4618 | P09960 | Leukotriene A4 hydrolase | 85.35% | 97.86% |
| CHEMBL1944495 | P28065 | Proteasome subunit beta type-9 | 85.00% | 97.50% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 84.39% | 93.03% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 84.03% | 93.00% |
| CHEMBL3384 | Q16512 | Protein kinase N1 | 83.65% | 80.71% |
| CHEMBL3784 | Q09472 | Histone acetyltransferase p300 | 83.59% | 93.33% |
| CHEMBL2534 | O15530 | 3-phosphoinositide dependent protein kinase-1 | 83.28% | 95.36% |
| CHEMBL3776 | Q14790 | Caspase-8 | 82.95% | 97.06% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 82.71% | 90.24% |
| CHEMBL4777 | P25929 | Neuropeptide Y receptor type 1 | 81.51% | 96.67% |
| CHEMBL1873 | P00750 | Tissue-type plasminogen activator | 81.04% | 93.33% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 80.97% | 97.21% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 80.75% | 95.50% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 80.62% | 99.18% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 80.21% | 93.10% |
| CHEMBL2730 | P21980 | Protein-glutamine gamma-glutamyltransferase | 80.20% | 92.38% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 80.10% | 93.04% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 71464672 |
| LOTUS | LTS0171590 |
| wikiData | Q27140528 |