l-d-(a-Aminoadipoyl)-l-cysteinyl-d-valine
| Internal ID | 09d5b392-6a50-41ee-b2ea-1f85083d230f |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Dipeptides |
| IUPAC Name | (2S)-2-amino-6-[[(2R)-1-[[(1R)-1-carboxy-2-methylpropyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-6-oxohexanoic acid |
| SMILES (Canonical) | CC(C)C(C(=O)O)NC(=O)C(CS)NC(=O)CCCC(C(=O)O)N |
| SMILES (Isomeric) | CC(C)[C@H](C(=O)O)NC(=O)[C@H](CS)NC(=O)CCC[C@@H](C(=O)O)N |
| InChI | InChI=1S/C14H25N3O6S/c1-7(2)11(14(22)23)17-12(19)9(6-24)16-10(18)5-3-4-8(15)13(20)21/h7-9,11,24H,3-6,15H2,1-2H3,(H,16,18)(H,17,19)(H,20,21)(H,22,23)/t8-,9-,11+/m0/s1 |
| InChI Key | BYEIJZFKOAXBBV-ATZCPNFKSA-N |
| Popularity | 55 references in papers |
| Molecular Formula | C14H25N3O6S |
| Molecular Weight | 363.43 g/mol |
| Exact Mass | 363.14640670 g/mol |
| Topological Polar Surface Area (TPSA) | 160.00 Ų |
| XlogP | -2.80 |
| Atomic LogP (AlogP) | -0.79 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 11 |
| AADCV |
| 32467-88-2 |
| Tripeptides, acv |
| Acv [MI] |
| l-d-(a-aminoadipoyl)-l-cysteinyl-d-valine |
| Aminoadipyl-L-cys-D-val (acv) |
| UNII-O3VOU3H9VS |
| O3VOU3H9VS |
| 5-(2-Aminoad)-cys-val |
| (alpha-Aminoadipyl)-cys-val |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.5290 | 52.90% |
| Caco-2 | - | 0.9189 | 91.89% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.6569 | 65.69% |
| OATP2B1 inhibitior | - | 0.8563 | 85.63% |
| OATP1B1 inhibitior | + | 0.9302 | 93.02% |
| OATP1B3 inhibitior | + | 0.9449 | 94.49% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | - | 0.9118 | 91.18% |
| P-glycoprotein inhibitior | - | 0.8399 | 83.99% |
| P-glycoprotein substrate | - | 0.6130 | 61.30% |
| CYP3A4 substrate | - | 0.5438 | 54.38% |
| CYP2C9 substrate | + | 0.5918 | 59.18% |
| CYP2D6 substrate | - | 0.8191 | 81.91% |
| CYP3A4 inhibition | - | 0.9326 | 93.26% |
| CYP2C9 inhibition | - | 0.9232 | 92.32% |
| CYP2C19 inhibition | - | 0.9309 | 93.09% |
| CYP2D6 inhibition | - | 0.9523 | 95.23% |
| CYP1A2 inhibition | - | 0.9580 | 95.80% |
| CYP2C8 inhibition | - | 0.9388 | 93.88% |
| CYP inhibitory promiscuity | - | 0.9872 | 98.72% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8400 | 84.00% |
| Carcinogenicity (trinary) | Non-required | 0.7356 | 73.56% |
| Eye corrosion | - | 0.9866 | 98.66% |
| Eye irritation | - | 0.9936 | 99.36% |
| Skin irritation | - | 0.8565 | 85.65% |
| Skin corrosion | - | 0.9372 | 93.72% |
| Ames mutagenesis | - | 0.5200 | 52.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6852 | 68.52% |
| Micronuclear | - | 0.5100 | 51.00% |
| Hepatotoxicity | - | 0.5725 | 57.25% |
| skin sensitisation | - | 0.9313 | 93.13% |
| Respiratory toxicity | + | 0.6000 | 60.00% |
| Reproductive toxicity | - | 0.5719 | 57.19% |
| Mitochondrial toxicity | - | 0.5500 | 55.00% |
| Nephrotoxicity | - | 0.7104 | 71.04% |
| Acute Oral Toxicity (c) | III | 0.6545 | 65.45% |
| Estrogen receptor binding | - | 0.5732 | 57.32% |
| Androgen receptor binding | - | 0.7932 | 79.32% |
| Thyroid receptor binding | - | 0.4947 | 49.47% |
| Glucocorticoid receptor binding | + | 0.7224 | 72.24% |
| Aromatase binding | - | 0.6559 | 65.59% |
| PPAR gamma | + | 0.5705 | 57.05% |
| Honey bee toxicity | - | 0.9501 | 95.01% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.8200 | 82.00% |
| Fish aquatic toxicity | - | 0.7621 | 76.21% |
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 | 98.58% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 96.93% | 99.17% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 95.91% | 92.29% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.91% | 96.09% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 93.73% | 96.47% |
| CHEMBL236 | P41143 | Delta opioid receptor | 92.55% | 99.35% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 92.22% | 100.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.80% | 94.45% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 91.36% | 97.21% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 91.01% | 83.82% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 90.58% | 93.31% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 89.08% | 93.56% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 88.98% | 89.50% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 88.96% | 90.71% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 87.97% | 100.00% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 87.40% | 97.23% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 86.53% | 98.33% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 86.25% | 95.17% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 86.03% | 90.17% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 85.91% | 90.24% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 85.90% | 91.11% |
| CHEMBL1795117 | Q8TEK3 | Histone-lysine N-methyltransferase, H3 lysine-79 specific | 84.33% | 93.56% |
| CHEMBL3837 | P07711 | Cathepsin L | 84.12% | 96.61% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 83.58% | 90.20% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 83.27% | 96.95% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 83.17% | 93.00% |
| CHEMBL3776 | Q14790 | Caspase-8 | 82.17% | 97.06% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 81.55% | 98.05% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.49% | 95.89% |
| CHEMBL3308 | P55212 | Caspase-6 | 80.82% | 97.56% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 448130 |
| LOTUS | LTS0094388 |
| wikiData | Q27093113 |