H-DL-Val-DL-N(Me)Phe-DL-Leu-2Abz-OH
| Internal ID | fe5dc06f-f4b8-4157-ae8f-69283b53da04 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides |
| IUPAC Name | 2-[[2-[[2-[(2-amino-3-methylbutanoyl)-methylamino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]benzoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C28H38N4O5/c1-17(2)15-22(25(33)30-21-14-10-9-13-20(21)28(36)37)31-26(34)23(16-19-11-7-6-8-12-19)32(5)27(35)24(29)18(3)4/h6-14,17-18,22-24H,15-16,29H2,1-5H3,(H,30,33)(H,31,34)(H,36,37) |
| InChI Key | WVSUPNBMEHZSFN-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H38N4O5 |
| Molecular Weight | 510.60 g/mol |
| Exact Mass | 510.28422033 g/mol |
| Topological Polar Surface Area (TPSA) | 142.00 Ų |
| XlogP | 1.90 |
| Atomic LogP (AlogP) | 2.91 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 12 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.4848 | 48.48% |
| Caco-2 | - | 0.7028 | 70.28% |
| Blood Brain Barrier | - | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.5425 | 54.25% |
| OATP2B1 inhibitior | - | 0.8593 | 85.93% |
| OATP1B1 inhibitior | + | 0.9279 | 92.79% |
| OATP1B3 inhibitior | + | 0.9273 | 92.73% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | + | 0.9663 | 96.63% |
| P-glycoprotein inhibitior | + | 0.7576 | 75.76% |
| P-glycoprotein substrate | + | 0.7656 | 76.56% |
| CYP3A4 substrate | + | 0.5464 | 54.64% |
| CYP2C9 substrate | + | 0.6085 | 60.85% |
| CYP2D6 substrate | - | 0.8505 | 85.05% |
| CYP3A4 inhibition | - | 0.6119 | 61.19% |
| CYP2C9 inhibition | - | 0.8550 | 85.50% |
| CYP2C19 inhibition | - | 0.6941 | 69.41% |
| CYP2D6 inhibition | - | 0.8995 | 89.95% |
| CYP1A2 inhibition | - | 0.8413 | 84.13% |
| CYP2C8 inhibition | - | 0.6351 | 63.51% |
| CYP inhibitory promiscuity | - | 0.8930 | 89.30% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6907 | 69.07% |
| Carcinogenicity (trinary) | Non-required | 0.6779 | 67.79% |
| Eye corrosion | - | 0.9902 | 99.02% |
| Eye irritation | - | 0.9791 | 97.91% |
| Skin irritation | - | 0.8307 | 83.07% |
| Skin corrosion | - | 0.9535 | 95.35% |
| Ames mutagenesis | - | 0.6100 | 61.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7161 | 71.61% |
| Micronuclear | + | 0.8000 | 80.00% |
| Hepatotoxicity | + | 0.6375 | 63.75% |
| skin sensitisation | - | 0.8934 | 89.34% |
| Respiratory toxicity | + | 0.7778 | 77.78% |
| Reproductive toxicity | + | 0.7111 | 71.11% |
| Mitochondrial toxicity | + | 0.7875 | 78.75% |
| Nephrotoxicity | + | 0.7305 | 73.05% |
| Acute Oral Toxicity (c) | III | 0.5975 | 59.75% |
| Estrogen receptor binding | + | 0.6337 | 63.37% |
| Androgen receptor binding | + | 0.7519 | 75.19% |
| Thyroid receptor binding | + | 0.5920 | 59.20% |
| Glucocorticoid receptor binding | + | 0.7533 | 75.33% |
| Aromatase binding | - | 0.5262 | 52.62% |
| PPAR gamma | + | 0.7607 | 76.07% |
| Honey bee toxicity | - | 0.8712 | 87.12% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.6900 | 69.00% |
| Fish aquatic toxicity | + | 0.9868 | 98.68% |
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 | 99.67% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 98.41% | 90.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.12% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.73% | 95.56% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 94.51% | 93.00% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 94.34% | 90.20% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.06% | 99.17% |
| CHEMBL3837 | P07711 | Cathepsin L | 91.66% | 96.61% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 91.65% | 95.50% |
| CHEMBL3891 | P07384 | Calpain 1 | 91.05% | 93.04% |
| CHEMBL3308 | P55212 | Caspase-6 | 90.56% | 97.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.27% | 94.73% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 88.79% | 90.24% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 88.10% | 93.56% |
| CHEMBL268 | P43235 | Cathepsin K | 87.57% | 96.85% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 85.12% | 97.36% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 84.82% | 100.00% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 83.95% | 95.93% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.87% | 97.14% |
| CHEMBL5847 | P52895 | Aldo-keto reductase family 1 member C2 | 81.39% | 92.50% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 81.37% | 89.34% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163065650 |
| LOTUS | LTS0018554 |
| wikiData | Q104200679 |