Phe-Asp-Cys
| Internal ID | 604e8617-b818-4a26-af3b-437df54c0f19 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides |
| IUPAC Name | (3S)-3-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-4-oxobutanoic acid |
| SMILES (Canonical) | C1=CC=C(C=C1)CC(C(=O)NC(CC(=O)O)C(=O)NC(CS)C(=O)O)N |
| SMILES (Isomeric) | C1=CC=C(C=C1)C[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CS)C(=O)O)N |
| InChI | InChI=1S/C16H21N3O6S/c17-10(6-9-4-2-1-3-5-9)14(22)18-11(7-13(20)21)15(23)19-12(8-26)16(24)25/h1-5,10-12,26H,6-8,17H2,(H,18,22)(H,19,23)(H,20,21)(H,24,25)/t10-,11-,12-/m0/s1 |
| InChI Key | UEXCHCYDPAIVDE-SRVKXCTJSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C16H21N3O6S |
| Molecular Weight | 383.40 g/mol |
| Exact Mass | 383.11510657 g/mol |
| Topological Polar Surface Area (TPSA) | 160.00 Ų |
| XlogP | -2.90 |
| Atomic LogP (AlogP) | -0.98 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 10 |
| L-Phe-L-Asp-L-Cys |
| F-D-C |
| Phenylalanyl-aspartyl-cysteine |
| CHEBI:73629 |
| L-Phenylalanyl-L-aspartyl-L-cysteine |
| L-phenylalanyl-L-alpha-aspartyl-L-cysteine |
| Q27141944 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6678 | 66.78% |
| Caco-2 | - | 0.9244 | 92.44% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.5965 | 59.65% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9423 | 94.23% |
| OATP1B3 inhibitior | + | 0.9412 | 94.12% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.7855 | 78.55% |
| P-glycoprotein inhibitior | - | 0.8797 | 87.97% |
| P-glycoprotein substrate | - | 0.8109 | 81.09% |
| CYP3A4 substrate | - | 0.5741 | 57.41% |
| CYP2C9 substrate | - | 0.6198 | 61.98% |
| CYP2D6 substrate | - | 0.7825 | 78.25% |
| CYP3A4 inhibition | - | 0.9531 | 95.31% |
| CYP2C9 inhibition | - | 0.9459 | 94.59% |
| CYP2C19 inhibition | - | 0.9584 | 95.84% |
| CYP2D6 inhibition | - | 0.9488 | 94.88% |
| CYP1A2 inhibition | - | 0.9464 | 94.64% |
| CYP2C8 inhibition | - | 0.8507 | 85.07% |
| CYP inhibitory promiscuity | - | 0.9898 | 98.98% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8100 | 81.00% |
| Carcinogenicity (trinary) | Non-required | 0.7776 | 77.76% |
| Eye corrosion | - | 0.9952 | 99.52% |
| Eye irritation | - | 0.9961 | 99.61% |
| Skin irritation | - | 0.8360 | 83.60% |
| Skin corrosion | - | 0.9799 | 97.99% |
| Ames mutagenesis | - | 0.5900 | 59.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5782 | 57.82% |
| Micronuclear | + | 0.7100 | 71.00% |
| Hepatotoxicity | - | 0.5320 | 53.20% |
| skin sensitisation | - | 0.9055 | 90.55% |
| Respiratory toxicity | + | 0.7222 | 72.22% |
| Reproductive toxicity | + | 0.7111 | 71.11% |
| Mitochondrial toxicity | + | 0.7000 | 70.00% |
| Nephrotoxicity | - | 0.7366 | 73.66% |
| Acute Oral Toxicity (c) | III | 0.5660 | 56.60% |
| Estrogen receptor binding | + | 0.6734 | 67.34% |
| Androgen receptor binding | - | 0.5744 | 57.44% |
| Thyroid receptor binding | - | 0.7468 | 74.68% |
| Glucocorticoid receptor binding | + | 0.5370 | 53.70% |
| Aromatase binding | - | 0.6147 | 61.47% |
| PPAR gamma | - | 0.5000 | 50.00% |
| Honey bee toxicity | - | 0.9092 | 90.92% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.7600 | 76.00% |
| Fish aquatic toxicity | - | 0.6978 | 69.78% |
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 | 99.00% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 98.67% | 90.17% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 97.92% | 90.20% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 93.00% | 95.50% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.80% | 96.09% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 91.01% | 97.21% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.97% | 99.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.30% | 91.11% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 88.33% | 98.33% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 88.23% | 100.00% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 87.46% | 94.62% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.56% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.81% | 94.45% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.67% | 93.56% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 84.64% | 92.29% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 84.46% | 96.95% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 81.48% | 93.00% |
| CHEMBL2327 | P21452 | Neurokinin 2 receptor | 81.38% | 98.89% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 80.49% | 99.15% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 71728358 |
| LOTUS | LTS0196852 |
| wikiData | Q27141944 |