Val-FMDP
| Internal ID | 0a1dabbb-6b50-46d4-a067-fed66cb38fcb |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Dipeptides |
| IUPAC Name | (2S)-2-[[2-amino-3-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]propanoyl]amino]-3-methylbutanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C13H21N3O6/c1-7(2)11(13(20)21)16-12(19)8(14)6-15-9(17)4-5-10(18)22-3/h4-5,7-8,11H,6,14H2,1-3H3,(H,15,17)(H,16,19)(H,20,21)/b5-4+/t8?,11-/m0/s1 |
| InChI Key | JRYYPGRGZBRRME-FPWJMTENSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C13H21N3O6 |
| Molecular Weight | 315.32 g/mol |
| Exact Mass | 315.14303540 g/mol |
| Topological Polar Surface Area (TPSA) | 148.00 Ų |
| XlogP | -3.20 |
| Atomic LogP (AlogP) | -1.62 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 8 |
| FMDP-Val |
| CHEBI:74509 |
| Q27144699 |
| 3-{[(2E)-4-methoxy-4-oxobut-2-enoyl]amino}alanyl-L-valine |
| (2S)-2-[(2-amino-3-{[(2E)-4-methoxy-4-oxobut-2-enoyl]amino}propanoyl)amino]-3-methylbutanoic acid |
| 2-{3-[3-(Methoxycarbonyl)prop-2-enoylamino]-2-aminopropanoylamino}(2S)-3-methylbutanoic acid |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6616 | 66.16% |
| Caco-2 | - | 0.6344 | 63.44% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.6307 | 63.07% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9431 | 94.31% |
| OATP1B3 inhibitior | + | 0.9393 | 93.93% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.9401 | 94.01% |
| P-glycoprotein inhibitior | - | 0.8636 | 86.36% |
| P-glycoprotein substrate | - | 0.7125 | 71.25% |
| CYP3A4 substrate | - | 0.5416 | 54.16% |
| CYP2C9 substrate | - | 0.8002 | 80.02% |
| CYP2D6 substrate | - | 0.8596 | 85.96% |
| CYP3A4 inhibition | - | 0.8969 | 89.69% |
| CYP2C9 inhibition | - | 0.9221 | 92.21% |
| CYP2C19 inhibition | - | 0.8766 | 87.66% |
| CYP2D6 inhibition | - | 0.9460 | 94.60% |
| CYP1A2 inhibition | - | 0.9186 | 91.86% |
| CYP2C8 inhibition | - | 0.8908 | 89.08% |
| CYP inhibitory promiscuity | - | 0.9842 | 98.42% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7400 | 74.00% |
| Carcinogenicity (trinary) | Non-required | 0.6665 | 66.65% |
| Eye corrosion | - | 0.9762 | 97.62% |
| Eye irritation | - | 0.9932 | 99.32% |
| Skin irritation | - | 0.8188 | 81.88% |
| Skin corrosion | - | 0.9614 | 96.14% |
| Ames mutagenesis | - | 0.6837 | 68.37% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5130 | 51.30% |
| Micronuclear | + | 0.6200 | 62.00% |
| Hepatotoxicity | - | 0.6065 | 60.65% |
| skin sensitisation | - | 0.8964 | 89.64% |
| Respiratory toxicity | - | 0.5333 | 53.33% |
| Reproductive toxicity | - | 0.6556 | 65.56% |
| Mitochondrial toxicity | - | 0.5875 | 58.75% |
| Nephrotoxicity | - | 0.6437 | 64.37% |
| Acute Oral Toxicity (c) | III | 0.6473 | 64.73% |
| Estrogen receptor binding | - | 0.7981 | 79.81% |
| Androgen receptor binding | - | 0.6767 | 67.67% |
| Thyroid receptor binding | + | 0.5136 | 51.36% |
| Glucocorticoid receptor binding | - | 0.5489 | 54.89% |
| Aromatase binding | - | 0.7518 | 75.18% |
| PPAR gamma | - | 0.7781 | 77.81% |
| Honey bee toxicity | - | 0.9263 | 92.63% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.7600 | 76.00% |
| Fish aquatic toxicity | - | 0.7575 | 75.75% |
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 | 99.47% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.08% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.74% | 98.95% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 95.97% | 97.21% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 95.43% | 92.29% |
| CHEMBL4072 | P07858 | Cathepsin B | 92.40% | 93.67% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 91.94% | 96.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.77% | 94.45% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 88.50% | 89.50% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 88.36% | 90.24% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 87.10% | 93.56% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 86.35% | 100.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.27% | 99.17% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 86.11% | 94.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 85.89% | 96.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 85.67% | 91.11% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 84.94% | 90.17% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 84.75% | 95.71% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 83.34% | 94.33% |
| CHEMBL3776 | Q14790 | Caspase-8 | 83.18% | 97.06% |
| CHEMBL3308 | P55212 | Caspase-6 | 81.77% | 97.56% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 80.89% | 96.47% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.42% | 90.00% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 80.23% | 90.20% |
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 | 6475745 |
| LOTUS | LTS0049865 |
| wikiData | Q27144699 |