Konbamidin
| Internal ID | 2a79f4fb-ee66-4236-bbdc-f10719aabe08 |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Indolyl carboxylic acids and derivatives |
| IUPAC Name | (2R)-2-(carboxymethylamino)-3-(1H-indol-3-yl)propanoic acid |
| SMILES (Canonical) | C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)NCC(=O)O |
| SMILES (Isomeric) | C1=CC=C2C(=C1)C(=CN2)C[C@H](C(=O)O)NCC(=O)O |
| InChI | InChI=1S/C13H14N2O4/c16-12(17)7-15-11(13(18)19)5-8-6-14-10-4-2-1-3-9(8)10/h1-4,6,11,14-15H,5,7H2,(H,16,17)(H,18,19)/t11-/m1/s1 |
| InChI Key | FRPVVBUDVXSUGF-LLVKDONJSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C13H14N2O4 |
| Molecular Weight | 262.26 g/mol |
| Exact Mass | 262.09535693 g/mol |
| Topological Polar Surface Area (TPSA) | 102.00 Ų |
| XlogP | -1.00 |
| Atomic LogP (AlogP) | 0.84 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 6 |
| CHEMBL451995 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9374 | 93.74% |
| Caco-2 | - | 0.7264 | 72.64% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | + | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.6242 | 62.42% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9429 | 94.29% |
| OATP1B3 inhibitior | + | 0.9483 | 94.83% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.9082 | 90.82% |
| P-glycoprotein inhibitior | - | 0.9922 | 99.22% |
| P-glycoprotein substrate | - | 0.9105 | 91.05% |
| CYP3A4 substrate | - | 0.5762 | 57.62% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.6662 | 66.62% |
| CYP3A4 inhibition | - | 0.9875 | 98.75% |
| CYP2C9 inhibition | - | 0.9244 | 92.44% |
| CYP2C19 inhibition | - | 0.9323 | 93.23% |
| CYP2D6 inhibition | - | 0.9391 | 93.91% |
| CYP1A2 inhibition | - | 0.7637 | 76.37% |
| CYP2C8 inhibition | - | 0.8347 | 83.47% |
| CYP inhibitory promiscuity | - | 0.9838 | 98.38% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8900 | 89.00% |
| Carcinogenicity (trinary) | Non-required | 0.7386 | 73.86% |
| Eye corrosion | - | 0.9926 | 99.26% |
| Eye irritation | - | 0.7853 | 78.53% |
| Skin irritation | - | 0.8436 | 84.36% |
| Skin corrosion | - | 0.9594 | 95.94% |
| Ames mutagenesis | - | 0.8500 | 85.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4027 | 40.27% |
| Micronuclear | + | 0.6500 | 65.00% |
| Hepatotoxicity | - | 0.5458 | 54.58% |
| skin sensitisation | - | 0.9115 | 91.15% |
| Respiratory toxicity | + | 0.7556 | 75.56% |
| Reproductive toxicity | + | 0.8778 | 87.78% |
| Mitochondrial toxicity | + | 0.8000 | 80.00% |
| Nephrotoxicity | - | 0.9205 | 92.05% |
| Acute Oral Toxicity (c) | III | 0.5265 | 52.65% |
| Estrogen receptor binding | - | 0.7374 | 73.74% |
| Androgen receptor binding | - | 0.6452 | 64.52% |
| Thyroid receptor binding | - | 0.8995 | 89.95% |
| Glucocorticoid receptor binding | - | 0.6495 | 64.95% |
| Aromatase binding | - | 0.4840 | 48.40% |
| PPAR gamma | - | 0.6346 | 63.46% |
| Honey bee toxicity | - | 0.8969 | 89.69% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.6749 | 67.49% |
| Fish aquatic toxicity | - | 0.4465 | 44.65% |
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 | 97.41% | 91.11% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 96.42% | 90.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.88% | 98.95% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 93.99% | 90.20% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.76% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.60% | 96.09% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 88.79% | 94.62% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 86.66% | 95.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.40% | 99.17% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 84.27% | 97.00% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 82.64% | 88.56% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 82.30% | 85.14% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 82.30% | 94.23% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.69% | 94.45% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 80.76% | 83.10% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 80.67% | 89.62% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.04% | 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 | 10015554 |
| LOTUS | LTS0258209 |
| wikiData | Q105000360 |