[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(1H-indol-3-yl)propanoyl] (2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(1H-indol-3-yl)propanoate
| Internal ID | 9c44fdb7-838d-40d1-a5f3-e2d7b886ce06 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides |
| IUPAC Name | [(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(1H-indol-3-yl)propanoyl] (2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(1H-indol-3-yl)propanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C28H32N6O5/c1-15(29)25(35)33-23(11-17-13-31-21-9-5-3-7-19(17)21)27(37)39-28(38)24(34-26(36)16(2)30)12-18-14-32-22-10-6-4-8-20(18)22/h3-10,13-16,23-24,31-32H,11-12,29-30H2,1-2H3,(H,33,35)(H,34,36)/t15-,16-,23-,24-/m0/s1 |
| InChI Key | XTPPZKIGZGTKKH-TWJSWXTQSA-N |
| Popularity | 7 references in papers |
| Molecular Formula | C28H32N6O5 |
| Molecular Weight | 532.60 g/mol |
| Exact Mass | 532.24341814 g/mol |
| Topological Polar Surface Area (TPSA) | 185.00 Ų |
| XlogP | 1.40 |
| Atomic LogP (AlogP) | 1.17 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 10 |
| There are no found synonyms. |
![2D Structure of [(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(1H-indol-3-yl)propanoyl] (2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(1H-indol-3-yl)propanoate](https://plantaedb.com/storage/docs/compounds/2023/11/l-alanyl-l-tryptophan-anhydride.jpg "2D Structure of [(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(1H-indol-3-yl)propanoyl] (2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(1H-indol-3-yl)propanoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9696 | 96.96% |
| Caco-2 | - | 0.8284 | 82.84% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.5247 | 52.47% |
| OATP2B1 inhibitior | - | 0.7149 | 71.49% |
| OATP1B1 inhibitior | + | 0.9421 | 94.21% |
| OATP1B3 inhibitior | + | 0.9366 | 93.66% |
| MATE1 inhibitior | - | 0.8409 | 84.09% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.9954 | 99.54% |
| P-glycoprotein inhibitior | + | 0.8345 | 83.45% |
| P-glycoprotein substrate | - | 0.6181 | 61.81% |
| CYP3A4 substrate | + | 0.5607 | 56.07% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7470 | 74.70% |
| CYP3A4 inhibition | + | 0.5000 | 50.00% |
| CYP2C9 inhibition | - | 0.8346 | 83.46% |
| CYP2C19 inhibition | - | 0.6845 | 68.45% |
| CYP2D6 inhibition | - | 0.8090 | 80.90% |
| CYP1A2 inhibition | - | 0.7277 | 72.77% |
| CYP2C8 inhibition | - | 0.7520 | 75.20% |
| CYP inhibitory promiscuity | + | 0.6064 | 60.64% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8700 | 87.00% |
| Carcinogenicity (trinary) | Non-required | 0.6045 | 60.45% |
| Eye corrosion | - | 0.9928 | 99.28% |
| Eye irritation | - | 0.9436 | 94.36% |
| Skin irritation | - | 0.8446 | 84.46% |
| Skin corrosion | - | 0.9592 | 95.92% |
| Ames mutagenesis | - | 0.7600 | 76.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7646 | 76.46% |
| Micronuclear | + | 0.7700 | 77.00% |
| Hepatotoxicity | - | 0.5146 | 51.46% |
| skin sensitisation | - | 0.9236 | 92.36% |
| Respiratory toxicity | + | 0.7778 | 77.78% |
| Reproductive toxicity | + | 0.9111 | 91.11% |
| Mitochondrial toxicity | + | 0.7125 | 71.25% |
| Nephrotoxicity | - | 0.7061 | 70.61% |
| Acute Oral Toxicity (c) | III | 0.6236 | 62.36% |
| Estrogen receptor binding | + | 0.7618 | 76.18% |
| Androgen receptor binding | + | 0.7120 | 71.20% |
| Thyroid receptor binding | + | 0.6687 | 66.87% |
| Glucocorticoid receptor binding | + | 0.7573 | 75.73% |
| Aromatase binding | - | 0.5620 | 56.20% |
| PPAR gamma | + | 0.7152 | 71.52% |
| Honey bee toxicity | - | 0.9043 | 90.43% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.7249 | 72.49% |
| Fish aquatic toxicity | + | 0.7381 | 73.81% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.17% | 91.11% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 97.21% | 83.82% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.44% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.08% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.12% | 95.56% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 92.96% | 83.10% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.51% | 94.45% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 87.44% | 88.56% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 87.29% | 90.20% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 87.01% | 90.17% |
| CHEMBL2535 | P11166 | Glucose transporter | 86.18% | 98.75% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 85.41% | 97.64% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 84.41% | 95.56% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 84.28% | 89.62% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 83.05% | 91.81% |
| CHEMBL5028 | O14672 | ADAM10 | 82.89% | 97.50% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.76% | 99.17% |
| CHEMBL1287628 | Q9Y5S8 | NADPH oxidase 1 | 82.08% | 95.48% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 81.56% | 100.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 81.29% | 96.95% |
| CHEMBL3837 | P07711 | Cathepsin L | 80.94% | 96.61% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 80.82% | 97.21% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.69% | 95.50% |
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 | 91219585 |
| LOTUS | LTS0107942 |
| wikiData | Q105341760 |