H-Pyr-Phe-Pro-Trp-Phe-NH2
| Internal ID | 0d630c1d-cac2-43e4-92fa-2e46d79633bb |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides |
| IUPAC Name | (2S)-N-[(2S)-1-[(2S)-2-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-5-oxopyrrolidine-2-carboxamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C39H43N7O6/c40-35(48)30(20-24-10-3-1-4-11-24)43-37(50)31(22-26-23-41-28-15-8-7-14-27(26)28)44-38(51)33-16-9-19-46(33)39(52)32(21-25-12-5-2-6-13-25)45-36(49)29-17-18-34(47)42-29/h1-8,10-15,23,29-33,41H,9,16-22H2,(H2,40,48)(H,42,47)(H,43,50)(H,44,51)(H,45,49)/t29-,30-,31-,32-,33-/m0/s1 |
| InChI Key | ISCVDEFSZSHAOC-ZTTXAYQISA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C39H43N7O6 |
| Molecular Weight | 705.80 g/mol |
| Exact Mass | 705.32748212 g/mol |
| Topological Polar Surface Area (TPSA) | 196.00 Ų |
| XlogP | 2.40 |
| Atomic LogP (AlogP) | 1.41 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 14 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9100 | 91.00% |
| Caco-2 | - | 0.9139 | 91.39% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.5250 | 52.50% |
| OATP2B1 inhibitior | + | 0.5644 | 56.44% |
| OATP1B1 inhibitior | + | 0.9011 | 90.11% |
| OATP1B3 inhibitior | + | 0.9407 | 94.07% |
| MATE1 inhibitior | - | 0.8209 | 82.09% |
| OCT2 inhibitior | - | 0.7612 | 76.12% |
| BSEP inhibitior | + | 0.9859 | 98.59% |
| P-glycoprotein inhibitior | + | 0.8336 | 83.36% |
| P-glycoprotein substrate | + | 0.7614 | 76.14% |
| CYP3A4 substrate | + | 0.7041 | 70.41% |
| CYP2C9 substrate | - | 0.7953 | 79.53% |
| CYP2D6 substrate | - | 0.8067 | 80.67% |
| CYP3A4 inhibition | + | 0.5284 | 52.84% |
| CYP2C9 inhibition | - | 0.6087 | 60.87% |
| CYP2C19 inhibition | - | 0.7316 | 73.16% |
| CYP2D6 inhibition | - | 0.9477 | 94.77% |
| CYP1A2 inhibition | - | 0.9283 | 92.83% |
| CYP2C8 inhibition | - | 0.5765 | 57.65% |
| CYP inhibitory promiscuity | - | 0.7757 | 77.57% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8800 | 88.00% |
| Carcinogenicity (trinary) | Non-required | 0.6490 | 64.90% |
| Eye corrosion | - | 0.9932 | 99.32% |
| Eye irritation | - | 0.9400 | 94.00% |
| Skin irritation | - | 0.8064 | 80.64% |
| Skin corrosion | - | 0.9457 | 94.57% |
| Ames mutagenesis | - | 0.8470 | 84.70% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6706 | 67.06% |
| Micronuclear | + | 0.7900 | 79.00% |
| Hepatotoxicity | + | 0.5500 | 55.00% |
| skin sensitisation | - | 0.9243 | 92.43% |
| Respiratory toxicity | + | 0.9000 | 90.00% |
| Reproductive toxicity | + | 0.9444 | 94.44% |
| Mitochondrial toxicity | + | 0.9000 | 90.00% |
| Nephrotoxicity | - | 0.8966 | 89.66% |
| Acute Oral Toxicity (c) | III | 0.6998 | 69.98% |
| Estrogen receptor binding | + | 0.7814 | 78.14% |
| Androgen receptor binding | - | 0.6136 | 61.36% |
| Thyroid receptor binding | + | 0.6130 | 61.30% |
| Glucocorticoid receptor binding | + | 0.6303 | 63.03% |
| Aromatase binding | + | 0.5245 | 52.45% |
| PPAR gamma | + | 0.7720 | 77.20% |
| Honey bee toxicity | - | 0.8090 | 80.90% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.6249 | 62.49% |
| Fish aquatic toxicity | + | 0.7000 | 70.00% |
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 |
|---|---|---|---|---|
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 99.80% | 97.64% |
| CHEMBL2581 | P07339 | Cathepsin D | 99.64% | 98.95% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 99.07% | 91.81% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 98.76% | 98.33% |
| CHEMBL3837 | P07711 | Cathepsin L | 98.68% | 96.61% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 98.01% | 88.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.31% | 91.11% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 96.97% | 93.99% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.74% | 95.56% |
| CHEMBL4644 | P41968 | Melanocortin receptor 3 | 96.20% | 99.52% |
| CHEMBL4979 | P13866 | Sodium/glucose cotransporter 1 | 96.13% | 98.24% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.25% | 96.09% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 94.96% | 90.20% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.77% | 94.45% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 94.64% | 90.08% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 93.90% | 95.38% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.73% | 97.09% |
| CHEMBL4123 | P30989 | Neurotensin receptor 1 | 93.72% | 96.67% |
| CHEMBL5939 | Q9NZ08 | Endoplasmic reticulum aminopeptidase 1 | 92.41% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 91.92% | 95.89% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 91.53% | 82.69% |
| CHEMBL4393 | P39900 | Matrix metalloproteinase 12 | 91.13% | 92.22% |
| CHEMBL333 | P08253 | Matrix metalloproteinase-2 | 90.94% | 96.31% |
| CHEMBL4394 | Q9NYA1 | Sphingosine kinase 1 | 90.55% | 96.03% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 90.28% | 100.00% |
| CHEMBL2327 | P21452 | Neurokinin 2 receptor | 89.96% | 98.89% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 89.74% | 95.56% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 89.09% | 90.17% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 88.93% | 91.19% |
| CHEMBL261 | P00915 | Carbonic anhydrase I | 88.29% | 96.76% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 88.08% | 94.66% |
| CHEMBL2535 | P11166 | Glucose transporter | 87.27% | 98.75% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.61% | 99.23% |
| CHEMBL321 | P14780 | Matrix metalloproteinase 9 | 85.46% | 92.12% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 85.43% | 97.14% |
| CHEMBL5028 | O14672 | ADAM10 | 85.15% | 97.50% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 84.57% | 93.03% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 84.41% | 89.63% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 83.87% | 95.00% |
| CHEMBL2492 | P36544 | Neuronal acetylcholine receptor protein alpha-7 subunit | 83.72% | 88.42% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 83.48% | 83.10% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.82% | 92.62% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.82% | 90.00% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 82.09% | 98.59% |
| CHEMBL4895 | P30530 | Tyrosine-protein kinase receptor UFO | 81.29% | 90.95% |
| CHEMBL3155 | P34969 | Serotonin 7 (5-HT7) receptor | 80.80% | 90.71% |
| CHEMBL4101 | P17612 | cAMP-dependent protein kinase alpha-catalytic subunit | 80.38% | 82.86% |
| CHEMBL3384 | Q16512 | Protein kinase N1 | 80.30% | 80.71% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 80.12% | 100.00% |
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 | 102532771 |
| LOTUS | LTS0053755 |
| wikiData | Q105119420 |