Leu-Val-Asp
| Internal ID | a5fe328f-3a5c-4aba-9241-9d54e67d675f |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides |
| IUPAC Name | (2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]butanedioic acid |
| SMILES (Canonical) | CC(C)CC(C(=O)NC(C(C)C)C(=O)NC(CC(=O)O)C(=O)O)N |
| SMILES (Isomeric) | CC(C)C[C@@H](C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)O)N |
| InChI | InChI=1S/C15H27N3O6/c1-7(2)5-9(16)13(21)18-12(8(3)4)14(22)17-10(15(23)24)6-11(19)20/h7-10,12H,5-6,16H2,1-4H3,(H,17,22)(H,18,21)(H,19,20)(H,23,24)/t9-,10-,12-/m0/s1 |
| InChI Key | CGHXMODRYJISSK-NHCYSSNCSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H27N3O6 |
| Molecular Weight | 345.39 g/mol |
| Exact Mass | 345.18998559 g/mol |
| Topological Polar Surface Area (TPSA) | 159.00 Ų |
| XlogP | -3.90 |
| Atomic LogP (AlogP) | -0.46 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 10 |
| L-leucyl-L-valyl-L-aspartic acid |
| L-Leu-L-Val-L-Asp |
| Leucyl-valyl-aspartic acid |
| L-V-D |
| CHEBI:73576 |
| Q27141471 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6770 | 67.70% |
| Caco-2 | - | 0.8418 | 84.18% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.5535 | 55.35% |
| OATP2B1 inhibitior | - | 0.8555 | 85.55% |
| OATP1B1 inhibitior | + | 0.9353 | 93.53% |
| OATP1B3 inhibitior | + | 0.9405 | 94.05% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.9714 | 97.14% |
| P-glycoprotein inhibitior | - | 0.8388 | 83.88% |
| P-glycoprotein substrate | - | 0.6922 | 69.22% |
| CYP3A4 substrate | - | 0.5676 | 56.76% |
| CYP2C9 substrate | + | 0.5918 | 59.18% |
| CYP2D6 substrate | - | 0.8228 | 82.28% |
| CYP3A4 inhibition | - | 0.9003 | 90.03% |
| CYP2C9 inhibition | - | 0.9519 | 95.19% |
| CYP2C19 inhibition | - | 0.9341 | 93.41% |
| CYP2D6 inhibition | - | 0.9573 | 95.73% |
| CYP1A2 inhibition | - | 0.9440 | 94.40% |
| CYP2C8 inhibition | - | 0.9623 | 96.23% |
| CYP inhibitory promiscuity | - | 0.9910 | 99.10% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8000 | 80.00% |
| Carcinogenicity (trinary) | Non-required | 0.6966 | 69.66% |
| Eye corrosion | - | 0.9753 | 97.53% |
| Eye irritation | - | 0.9776 | 97.76% |
| Skin irritation | - | 0.8619 | 86.19% |
| Skin corrosion | - | 0.9711 | 97.11% |
| Ames mutagenesis | - | 0.7700 | 77.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8488 | 84.88% |
| Micronuclear | + | 0.5800 | 58.00% |
| Hepatotoxicity | + | 0.6000 | 60.00% |
| skin sensitisation | - | 0.9342 | 93.42% |
| Respiratory toxicity | + | 0.6556 | 65.56% |
| Reproductive toxicity | - | 0.5667 | 56.67% |
| Mitochondrial toxicity | - | 0.6250 | 62.50% |
| Nephrotoxicity | + | 0.4494 | 44.94% |
| Acute Oral Toxicity (c) | III | 0.5467 | 54.67% |
| Estrogen receptor binding | + | 0.5330 | 53.30% |
| Androgen receptor binding | - | 0.5759 | 57.59% |
| Thyroid receptor binding | - | 0.5155 | 51.55% |
| Glucocorticoid receptor binding | - | 0.5831 | 58.31% |
| Aromatase binding | - | 0.6849 | 68.49% |
| PPAR gamma | - | 0.6308 | 63.08% |
| Honey bee toxicity | - | 0.9624 | 96.24% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.8300 | 83.00% |
| Fish aquatic toxicity | - | 0.7187 | 71.87% |
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 | 98.53% | 98.95% |
| CHEMBL3776 | Q14790 | Caspase-8 | 98.30% | 97.06% |
| CHEMBL4801 | P29466 | Caspase-1 | 97.25% | 96.85% |
| CHEMBL3468 | P55210 | Caspase-7 | 97.10% | 95.68% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 96.85% | 90.17% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 95.29% | 93.56% |
| CHEMBL236 | P41143 | Delta opioid receptor | 94.57% | 99.35% |
| CHEMBL3308 | P55212 | Caspase-6 | 93.78% | 97.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.61% | 96.09% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 92.20% | 92.29% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 91.85% | 100.00% |
| CHEMBL2334 | P42574 | Caspase-3 | 91.32% | 98.25% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 90.92% | 83.82% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.92% | 99.17% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 87.79% | 96.47% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 87.70% | 100.00% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 86.68% | 98.33% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 86.39% | 97.21% |
| CHEMBL4822 | P56817 | Beta-secretase 1 | 86.18% | 97.35% |
| CHEMBL268 | P43235 | Cathepsin K | 85.77% | 96.85% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 85.65% | 89.50% |
| CHEMBL4618 | P09960 | Leukotriene A4 hydrolase | 85.53% | 97.86% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.89% | 96.00% |
| CHEMBL2095164 | P49354 | Geranylgeranyl transferase type I | 84.08% | 92.80% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 84.00% | 90.20% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 83.57% | 94.00% |
| CHEMBL3024 | P53350 | Serine/threonine-protein kinase PLK1 | 83.35% | 97.43% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 82.29% | 95.93% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.75% | 90.71% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 81.54% | 93.10% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.23% | 94.33% |
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compound!
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| PubChem | 71464639 |
| LOTUS | LTS0253438 |
| wikiData | Q27141471 |