Indole-3-acetyl-epsilon-L-lysine
| Internal ID | d0500287-428b-47a5-b6f5-f06fa33c75ee |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Alpha amino acids |
| IUPAC Name | 2-amino-6-[[2-(1H-indol-3-yl)acetyl]amino]hexanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C16H21N3O3/c17-13(16(21)22)6-3-4-8-18-15(20)9-11-10-19-14-7-2-1-5-12(11)14/h1-2,5,7,10,13,19H,3-4,6,8-9,17H2,(H,18,20)(H,21,22) |
| InChI Key | FKIGOUKDKBOZID-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C16H21N3O3 |
| Molecular Weight | 303.36 g/mol |
| Exact Mass | 303.15829154 g/mol |
| Topological Polar Surface Area (TPSA) | 108.00 Ų |
| XlogP | -1.40 |
| Atomic LogP (AlogP) | 1.41 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 8 |
| Indole-3-acetyl-epsilon-L-lysine |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9637 | 96.37% |
| Caco-2 | - | 0.5891 | 58.91% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.6972 | 69.72% |
| OATP2B1 inhibitior | - | 0.8603 | 86.03% |
| OATP1B1 inhibitior | + | 0.9463 | 94.63% |
| OATP1B3 inhibitior | + | 0.9518 | 95.18% |
| MATE1 inhibitior | - | 0.9409 | 94.09% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.5520 | 55.20% |
| P-glycoprotein inhibitior | - | 0.8854 | 88.54% |
| P-glycoprotein substrate | - | 0.6076 | 60.76% |
| CYP3A4 substrate | + | 0.5281 | 52.81% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7314 | 73.14% |
| CYP3A4 inhibition | - | 0.9524 | 95.24% |
| CYP2C9 inhibition | - | 0.9259 | 92.59% |
| CYP2C19 inhibition | - | 0.9181 | 91.81% |
| CYP2D6 inhibition | - | 0.9578 | 95.78% |
| CYP1A2 inhibition | - | 0.8218 | 82.18% |
| CYP2C8 inhibition | - | 0.8151 | 81.51% |
| CYP inhibitory promiscuity | - | 0.9674 | 96.74% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8900 | 89.00% |
| Carcinogenicity (trinary) | Non-required | 0.7020 | 70.20% |
| Eye corrosion | - | 0.9947 | 99.47% |
| Eye irritation | - | 0.9961 | 99.61% |
| Skin irritation | - | 0.8573 | 85.73% |
| Skin corrosion | - | 0.9553 | 95.53% |
| Ames mutagenesis | - | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7634 | 76.34% |
| Micronuclear | + | 0.6000 | 60.00% |
| Hepatotoxicity | - | 0.6375 | 63.75% |
| skin sensitisation | - | 0.9217 | 92.17% |
| Respiratory toxicity | + | 0.7000 | 70.00% |
| Reproductive toxicity | + | 0.8706 | 87.06% |
| Mitochondrial toxicity | + | 0.8000 | 80.00% |
| Nephrotoxicity | - | 0.9259 | 92.59% |
| Acute Oral Toxicity (c) | III | 0.6033 | 60.33% |
| Estrogen receptor binding | + | 0.6422 | 64.22% |
| Androgen receptor binding | - | 0.6545 | 65.45% |
| Thyroid receptor binding | + | 0.5701 | 57.01% |
| Glucocorticoid receptor binding | - | 0.5112 | 51.12% |
| Aromatase binding | + | 0.5856 | 58.56% |
| PPAR gamma | + | 0.8055 | 80.55% |
| Honey bee toxicity | - | 0.9358 | 93.58% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.7600 | 76.00% |
| Fish aquatic toxicity | - | 0.5972 | 59.72% |
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 | 99.43% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.30% | 98.95% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 97.40% | 83.82% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 95.32% | 90.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.46% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.43% | 95.56% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 89.85% | 90.20% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 89.45% | 94.08% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.97% | 99.17% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 88.89% | 94.62% |
| CHEMBL4101 | P17612 | cAMP-dependent protein kinase alpha-catalytic subunit | 85.11% | 82.86% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.63% | 94.45% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 82.74% | 95.00% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 82.63% | 97.00% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 82.52% | 88.56% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.20% | 100.00% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 80.86% | 90.24% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 80.77% | 89.67% |
| CHEMBL2535 | P11166 | Glucose transporter | 80.04% | 98.75% |
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 | 3344370 |
| LOTUS | LTS0178800 |
| wikiData | Q75053122 |