Vazabitide B
| Internal ID | 4e58321c-5b58-4b7c-bfed-b1a391afecd0 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides |
| IUPAC Name | 2-[[(2S)-2-amino-3-methylbutanoyl]amino]-2-(4,5-dihydroxypiperidin-2-yl)acetic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C12H23N3O5/c1-5(2)9(13)11(18)15-10(12(19)20)6-3-7(16)8(17)4-14-6/h5-10,14,16-17H,3-4,13H2,1-2H3,(H,15,18)(H,19,20)/t6?,7?,8?,9-,10?/m0/s1 |
| InChI Key | QSPWYGGTCUYMRY-SPWRCNBUSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C12H23N3O5 |
| Molecular Weight | 289.33 g/mol |
| Exact Mass | 289.16377084 g/mol |
| Topological Polar Surface Area (TPSA) | 145.00 Ų |
| XlogP | -4.10 |
| Atomic LogP (AlogP) | -2.38 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 5 |
| 2-(2S-amino-3-methylbutanamido)-2-(4,5-dihydroxypiperidin-2-yl)acetic acid |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.6972 | 69.72% |
| Caco-2 | - | 0.9398 | 93.98% |
| Blood Brain Barrier | - | 0.9000 | 90.00% |
| Human oral bioavailability | + | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.6490 | 64.90% |
| OATP2B1 inhibitior | - | 0.8570 | 85.70% |
| OATP1B1 inhibitior | + | 0.9496 | 94.96% |
| OATP1B3 inhibitior | + | 0.9442 | 94.42% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | - | 0.9858 | 98.58% |
| P-glycoprotein inhibitior | - | 0.9469 | 94.69% |
| P-glycoprotein substrate | - | 0.5884 | 58.84% |
| CYP3A4 substrate | - | 0.5319 | 53.19% |
| CYP2C9 substrate | - | 0.6039 | 60.39% |
| CYP2D6 substrate | - | 0.7812 | 78.12% |
| CYP3A4 inhibition | - | 1.0000 | 100.00% |
| CYP2C9 inhibition | - | 0.9736 | 97.36% |
| CYP2C19 inhibition | - | 0.9586 | 95.86% |
| CYP2D6 inhibition | - | 0.9706 | 97.06% |
| CYP1A2 inhibition | - | 0.9564 | 95.64% |
| CYP2C8 inhibition | - | 0.9667 | 96.67% |
| CYP inhibitory promiscuity | - | 0.9970 | 99.70% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8600 | 86.00% |
| Carcinogenicity (trinary) | Non-required | 0.7193 | 71.93% |
| Eye corrosion | - | 0.9887 | 98.87% |
| Eye irritation | - | 0.9861 | 98.61% |
| Skin irritation | - | 0.7799 | 77.99% |
| Skin corrosion | - | 0.9349 | 93.49% |
| Ames mutagenesis | - | 0.6400 | 64.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7039 | 70.39% |
| Micronuclear | + | 0.7600 | 76.00% |
| Hepatotoxicity | + | 0.5250 | 52.50% |
| skin sensitisation | - | 0.8950 | 89.50% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.8444 | 84.44% |
| Mitochondrial toxicity | + | 0.8375 | 83.75% |
| Nephrotoxicity | - | 0.6398 | 63.98% |
| Acute Oral Toxicity (c) | III | 0.6486 | 64.86% |
| Estrogen receptor binding | - | 0.5950 | 59.50% |
| Androgen receptor binding | - | 0.7287 | 72.87% |
| Thyroid receptor binding | + | 0.5242 | 52.42% |
| Glucocorticoid receptor binding | - | 0.5447 | 54.47% |
| Aromatase binding | - | 0.6192 | 61.92% |
| PPAR gamma | - | 0.7328 | 73.28% |
| Honey bee toxicity | - | 0.9292 | 92.92% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.7800 | 78.00% |
| Fish aquatic toxicity | - | 0.9442 | 94.42% |
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 | 99.59% | 83.82% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 97.94% | 95.58% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.21% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.19% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.32% | 97.09% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 90.79% | 93.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.53% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 87.60% | 85.14% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 87.37% | 95.71% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 86.67% | 90.71% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 86.46% | 97.23% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 84.33% | 89.50% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 83.79% | 95.50% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 83.63% | 96.47% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 82.89% | 98.10% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.25% | 91.19% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 82.15% | 91.11% |
| CHEMBL233 | P35372 | Mu opioid receptor | 82.10% | 97.93% |
| CHEMBL4816 | Q9Y243 | Serine/threonine-protein kinase AKT3 | 81.98% | 96.28% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 81.62% | 97.21% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 81.35% | 90.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.26% | 95.56% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 80.89% | 96.95% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 80.82% | 100.00% |
| CHEMBL5028 | O14672 | ADAM10 | 80.77% | 97.50% |
| CHEMBL268 | P43235 | Cathepsin K | 80.34% | 96.85% |
| CHEMBL3776 | Q14790 | Caspase-8 | 80.07% | 97.06% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 121514023 |
| LOTUS | LTS0044426 |
| wikiData | Q75065005 |