H-Leu-Trp-D-Pro-Phe-Pyr-OH
| Internal ID | 8976356b-237b-4641-af3a-68d216951e06 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides |
| IUPAC Name | (2S)-1-[(2S)-2-[[(2R)-1-[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]-5-oxopyrrolidine-2-carboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C36H44N6O7/c1-21(2)17-25(37)32(44)39-28(19-23-20-38-26-12-7-6-11-24(23)26)34(46)41-16-8-13-29(41)33(45)40-27(18-22-9-4-3-5-10-22)35(47)42-30(36(48)49)14-15-31(42)43/h3-7,9-12,20-21,25,27-30,38H,8,13-19,37H2,1-2H3,(H,39,44)(H,40,45)(H,48,49)/t25-,27-,28-,29+,30-/m0/s1 |
| InChI Key | XLAQITNWJKTPHN-KWWFGEDRSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C36H44N6O7 |
| Molecular Weight | 672.80 g/mol |
| Exact Mass | 672.32714776 g/mol |
| Topological Polar Surface Area (TPSA) | 195.00 Ų |
| XlogP | 0.20 |
| Atomic LogP (AlogP) | 1.89 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 13 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8552 | 85.52% |
| Caco-2 | - | 0.8943 | 89.43% |
| Blood Brain Barrier | - | 0.8500 | 85.00% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.6067 | 60.67% |
| OATP2B1 inhibitior | + | 0.5604 | 56.04% |
| OATP1B1 inhibitior | + | 0.9012 | 90.12% |
| OATP1B3 inhibitior | + | 0.9321 | 93.21% |
| MATE1 inhibitior | - | 0.9009 | 90.09% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.9336 | 93.36% |
| P-glycoprotein inhibitior | + | 0.7642 | 76.42% |
| P-glycoprotein substrate | + | 0.7793 | 77.93% |
| CYP3A4 substrate | + | 0.7283 | 72.83% |
| CYP2C9 substrate | - | 0.8071 | 80.71% |
| CYP2D6 substrate | - | 0.8030 | 80.30% |
| CYP3A4 inhibition | - | 0.7437 | 74.37% |
| CYP2C9 inhibition | - | 0.8394 | 83.94% |
| CYP2C19 inhibition | - | 0.8724 | 87.24% |
| CYP2D6 inhibition | - | 0.9655 | 96.55% |
| CYP1A2 inhibition | - | 0.9434 | 94.34% |
| CYP2C8 inhibition | - | 0.5807 | 58.07% |
| CYP inhibitory promiscuity | - | 0.9424 | 94.24% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.6219 | 62.19% |
| Eye corrosion | - | 0.9924 | 99.24% |
| Eye irritation | - | 0.9393 | 93.93% |
| Skin irritation | - | 0.8008 | 80.08% |
| Skin corrosion | - | 0.9415 | 94.15% |
| Ames mutagenesis | - | 0.7700 | 77.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5699 | 56.99% |
| Micronuclear | + | 0.8200 | 82.00% |
| Hepatotoxicity | + | 0.5304 | 53.04% |
| skin sensitisation | - | 0.9112 | 91.12% |
| Respiratory toxicity | + | 0.8889 | 88.89% |
| Reproductive toxicity | + | 0.9778 | 97.78% |
| Mitochondrial toxicity | + | 0.9375 | 93.75% |
| Nephrotoxicity | - | 0.9536 | 95.36% |
| Acute Oral Toxicity (c) | III | 0.6886 | 68.86% |
| Estrogen receptor binding | + | 0.7818 | 78.18% |
| Androgen receptor binding | + | 0.6264 | 62.64% |
| Thyroid receptor binding | + | 0.5826 | 58.26% |
| Glucocorticoid receptor binding | + | 0.6351 | 63.51% |
| Aromatase binding | - | 0.4830 | 48.30% |
| PPAR gamma | + | 0.7450 | 74.50% |
| Honey bee toxicity | - | 0.8463 | 84.63% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.6200 | 62.00% |
| Fish aquatic toxicity | + | 0.9403 | 94.03% |
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 | 99.90% | 98.95% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 99.20% | 97.64% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 99.05% | 98.33% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.73% | 91.11% |
| CHEMBL3837 | P07711 | Cathepsin L | 97.49% | 96.61% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 97.44% | 90.20% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 97.38% | 95.56% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 95.25% | 95.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 94.70% | 90.17% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 94.64% | 89.63% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 93.94% | 91.81% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 93.91% | 88.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.28% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.34% | 94.45% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 92.25% | 90.08% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.10% | 97.09% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 91.68% | 100.00% |
| CHEMBL3155 | P34969 | Serotonin 7 (5-HT7) receptor | 91.51% | 90.71% |
| CHEMBL4979 | P13866 | Sodium/glucose cotransporter 1 | 91.24% | 98.24% |
| CHEMBL2535 | P11166 | Glucose transporter | 91.12% | 98.75% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.03% | 95.89% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 88.36% | 96.47% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 88.04% | 91.19% |
| CHEMBL2492 | P36544 | Neuronal acetylcholine receptor protein alpha-7 subunit | 87.92% | 88.42% |
| CHEMBL333 | P08253 | Matrix metalloproteinase-2 | 87.88% | 96.31% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 87.65% | 97.14% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 86.38% | 83.82% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 85.12% | 93.10% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 85.05% | 90.00% |
| CHEMBL4644 | P41968 | Melanocortin receptor 3 | 84.93% | 99.52% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 84.80% | 98.59% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 84.76% | 100.00% |
| CHEMBL321 | P14780 | Matrix metalloproteinase 9 | 84.73% | 92.12% |
| CHEMBL204 | P00734 | Thrombin | 84.69% | 96.01% |
| CHEMBL5939 | Q9NZ08 | Endoplasmic reticulum aminopeptidase 1 | 84.61% | 100.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 84.35% | 82.69% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 84.07% | 93.99% |
| CHEMBL5028 | O14672 | ADAM10 | 84.04% | 97.50% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 83.95% | 93.03% |
| CHEMBL4101 | P17612 | cAMP-dependent protein kinase alpha-catalytic subunit | 83.20% | 82.86% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 82.78% | 83.10% |
| CHEMBL332 | P03956 | Matrix metalloproteinase-1 | 82.25% | 94.50% |
| CHEMBL4394 | Q9NYA1 | Sphingosine kinase 1 | 82.19% | 96.03% |
| CHEMBL261 | P00915 | Carbonic anhydrase I | 82.14% | 96.76% |
| CHEMBL1944495 | P28065 | Proteasome subunit beta type-9 | 81.90% | 97.50% |
| CHEMBL3729 | P22748 | Carbonic anhydrase IV | 81.67% | 99.23% |
| CHEMBL4393 | P39900 | Matrix metalloproteinase 12 | 81.04% | 92.22% |
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 | 163189365 |
| LOTUS | LTS0262516 |
| wikiData | Q105329817 |