H-DL-Glu-DL-Arg-Gly-DL-Met-DL-xiThr-OH
| Internal ID | b6744138-7fc9-416b-a11d-8e270986f364 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides |
| IUPAC Name | 4-amino-5-[[1-[[2-[[1-[(1-carboxy-2-hydroxypropyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-oxopentanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H40N8O9S/c1-11(31)17(21(38)39)30-20(37)14(7-9-40-2)28-15(32)10-27-19(36)13(4-3-8-26-22(24)25)29-18(35)12(23)5-6-16(33)34/h11-14,17,31H,3-10,23H2,1-2H3,(H,27,36)(H,28,32)(H,29,35)(H,30,37)(H,33,34)(H,38,39)(H4,24,25,26) |
| InChI Key | UADFBAYKKYBIBS-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H40N8O9S |
| Molecular Weight | 592.70 g/mol |
| Exact Mass | 592.26389606 g/mol |
| Topological Polar Surface Area (TPSA) | 327.00 Ų |
| XlogP | -6.10 |
| Atomic LogP (AlogP) | -3.98 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 10 |
| Rotatable Bonds | 20 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.5719 | 57.19% |
| Caco-2 | - | 0.8812 | 88.12% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.6144 | 61.44% |
| OATP2B1 inhibitior | + | 0.5733 | 57.33% |
| OATP1B1 inhibitior | + | 0.8587 | 85.87% |
| OATP1B3 inhibitior | + | 0.9403 | 94.03% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | - | 0.7284 | 72.84% |
| P-glycoprotein inhibitior | + | 0.6570 | 65.70% |
| P-glycoprotein substrate | + | 0.6867 | 68.67% |
| CYP3A4 substrate | + | 0.6250 | 62.50% |
| CYP2C9 substrate | - | 0.8022 | 80.22% |
| CYP2D6 substrate | - | 0.8201 | 82.01% |
| CYP3A4 inhibition | - | 0.9569 | 95.69% |
| CYP2C9 inhibition | - | 0.7935 | 79.35% |
| CYP2C19 inhibition | - | 0.7636 | 76.36% |
| CYP2D6 inhibition | - | 0.8670 | 86.70% |
| CYP1A2 inhibition | - | 0.8583 | 85.83% |
| CYP2C8 inhibition | - | 0.6661 | 66.61% |
| CYP inhibitory promiscuity | - | 0.9909 | 99.09% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.8700 | 87.00% |
| Carcinogenicity (trinary) | Non-required | 0.6775 | 67.75% |
| Eye corrosion | - | 0.9833 | 98.33% |
| Eye irritation | - | 0.9276 | 92.76% |
| Skin irritation | - | 0.7986 | 79.86% |
| Skin corrosion | - | 0.9381 | 93.81% |
| Ames mutagenesis | - | 0.6500 | 65.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5000 | 50.00% |
| Micronuclear | + | 0.5400 | 54.00% |
| Hepatotoxicity | - | 0.6309 | 63.09% |
| skin sensitisation | - | 0.8624 | 86.24% |
| Respiratory toxicity | + | 0.7222 | 72.22% |
| Reproductive toxicity | - | 0.5222 | 52.22% |
| Mitochondrial toxicity | - | 0.5250 | 52.50% |
| Nephrotoxicity | - | 0.5866 | 58.66% |
| Acute Oral Toxicity (c) | III | 0.6339 | 63.39% |
| Estrogen receptor binding | + | 0.5778 | 57.78% |
| Androgen receptor binding | - | 0.5959 | 59.59% |
| Thyroid receptor binding | + | 0.5656 | 56.56% |
| Glucocorticoid receptor binding | - | 0.5172 | 51.72% |
| Aromatase binding | + | 0.6606 | 66.06% |
| PPAR gamma | + | 0.6061 | 60.61% |
| Honey bee toxicity | - | 0.8341 | 83.41% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.7400 | 74.00% |
| Fish aquatic toxicity | - | 0.8781 | 87.81% |
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 | 99.96% | 83.82% |
| CHEMBL2581 | P07339 | Cathepsin D | 99.46% | 98.95% |
| CHEMBL236 | P41143 | Delta opioid receptor | 99.31% | 99.35% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.77% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.75% | 91.11% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 96.56% | 90.20% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 96.40% | 99.17% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 94.79% | 90.17% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 94.75% | 89.63% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 94.61% | 100.00% |
| CHEMBL4777 | P25929 | Neuropeptide Y receptor type 1 | 94.52% | 96.67% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 94.20% | 93.56% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 93.87% | 92.29% |
| CHEMBL3286 | P00749 | Urokinase-type plasminogen activator | 93.69% | 97.88% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.51% | 94.45% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 93.24% | 100.00% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 92.89% | 97.21% |
| CHEMBL2001 | Q9H244 | Purinergic receptor P2Y12 | 92.56% | 96.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 92.23% | 96.00% |
| CHEMBL4018 | P49146 | Neuropeptide Y receptor type 2 | 91.70% | 98.94% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 91.47% | 97.23% |
| CHEMBL4608 | P33032 | Melanocortin receptor 5 | 91.28% | 97.00% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 90.88% | 89.50% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 90.05% | 98.33% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 89.67% | 90.71% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 88.35% | 95.00% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 88.35% | 95.38% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 88.19% | 98.05% |
| CHEMBL4816 | Q9Y243 | Serine/threonine-protein kinase AKT3 | 87.16% | 96.28% |
| CHEMBL2492 | P36544 | Neuronal acetylcholine receptor protein alpha-7 subunit | 87.10% | 88.42% |
| CHEMBL3784 | Q09472 | Histone acetyltransferase p300 | 87.06% | 93.33% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 86.37% | 93.00% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 86.29% | 85.31% |
| CHEMBL4394 | Q9NYA1 | Sphingosine kinase 1 | 85.67% | 96.03% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 85.55% | 96.47% |
| CHEMBL204 | P00734 | Thrombin | 85.02% | 96.01% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 84.86% | 93.10% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 84.70% | 96.90% |
| CHEMBL3018 | Q9Y5Y6 | Matriptase | 83.40% | 98.33% |
| CHEMBL1795117 | Q8TEK3 | Histone-lysine N-methyltransferase, H3 lysine-79 specific | 83.28% | 93.56% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.93% | 91.19% |
| CHEMBL3308 | P55212 | Caspase-6 | 82.92% | 97.56% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 82.29% | 96.95% |
| CHEMBL5701 | Q9H2K8 | Serine/threonine-protein kinase TAO3 | 82.04% | 96.67% |
| CHEMBL249 | P25103 | Neurokinin 1 receptor | 81.96% | 99.17% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 81.44% | 95.00% |
| CHEMBL2815 | P04629 | Nerve growth factor receptor Trk-A | 80.96% | 87.16% |
| CHEMBL3776 | Q14790 | Caspase-8 | 80.79% | 97.06% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 78052528 |
| LOTUS | LTS0017794 |
| wikiData | Q105268646 |