H-Pyr-Phe-D-Pro-Trp-Leu-NH2
| Internal ID | e97da6c4-0218-44e7-840f-9bd4976f1531 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides |
| IUPAC Name | (2S)-N-[(2S)-1-[(2R)-2-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-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) | CC(C)CC(C(=O)N)NC(=O)C(CC1=CNC2=CC=CC=C21)NC(=O)C3CCCN3C(=O)C(CC4=CC=CC=C4)NC(=O)C5CCC(=O)N5 |
| SMILES (Isomeric) | CC(C)C[C@@H](C(=O)N)NC(=O)[C@H](CC1=CNC2=CC=CC=C21)NC(=O)[C@H]3CCCN3C(=O)[C@H](CC4=CC=CC=C4)NC(=O)[C@@H]5CCC(=O)N5 |
| InChI | InChI=1S/C36H45N7O6/c1-21(2)17-27(32(37)45)40-34(47)28(19-23-20-38-25-12-7-6-11-24(23)25)41-35(48)30-13-8-16-43(30)36(49)29(18-22-9-4-3-5-10-22)42-33(46)26-14-15-31(44)39-26/h3-7,9-12,20-21,26-30,38H,8,13-19H2,1-2H3,(H2,37,45)(H,39,44)(H,40,47)(H,41,48)(H,42,46)/t26-,27-,28-,29-,30+/m0/s1 |
| InChI Key | NMSLHZMPOUBQSA-VFFRCKCKSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C36H45N7O6 |
| Molecular Weight | 671.80 g/mol |
| Exact Mass | 671.34313218 g/mol |
| Topological Polar Surface Area (TPSA) | 196.00 Ų |
| XlogP | 2.20 |
| Atomic LogP (AlogP) | 1.21 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 14 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9535 | 95.35% |
| Caco-2 | - | 0.8921 | 89.21% |
| Blood Brain Barrier | - | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.5601 | 56.01% |
| OATP2B1 inhibitior | + | 0.5667 | 56.67% |
| OATP1B1 inhibitior | + | 0.8932 | 89.32% |
| OATP1B3 inhibitior | + | 0.9384 | 93.84% |
| MATE1 inhibitior | - | 0.7667 | 76.67% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.9711 | 97.11% |
| P-glycoprotein inhibitior | + | 0.8063 | 80.63% |
| P-glycoprotein substrate | + | 0.8558 | 85.58% |
| CYP3A4 substrate | + | 0.7270 | 72.70% |
| CYP2C9 substrate | - | 0.7896 | 78.96% |
| CYP2D6 substrate | - | 0.8279 | 82.79% |
| CYP3A4 inhibition | - | 0.5173 | 51.73% |
| CYP2C9 inhibition | - | 0.5807 | 58.07% |
| CYP2C19 inhibition | - | 0.6643 | 66.43% |
| CYP2D6 inhibition | - | 0.9519 | 95.19% |
| CYP1A2 inhibition | - | 0.9297 | 92.97% |
| CYP2C8 inhibition | - | 0.5767 | 57.67% |
| CYP inhibitory promiscuity | - | 0.7803 | 78.03% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8700 | 87.00% |
| Carcinogenicity (trinary) | Non-required | 0.6530 | 65.30% |
| Eye corrosion | - | 0.9922 | 99.22% |
| Eye irritation | - | 0.9389 | 93.89% |
| Skin irritation | - | 0.8065 | 80.65% |
| Skin corrosion | - | 0.9363 | 93.63% |
| Ames mutagenesis | - | 0.8700 | 87.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6765 | 67.65% |
| Micronuclear | + | 0.8000 | 80.00% |
| Hepatotoxicity | + | 0.5375 | 53.75% |
| skin sensitisation | - | 0.9154 | 91.54% |
| Respiratory toxicity | + | 0.8667 | 86.67% |
| Reproductive toxicity | + | 0.9667 | 96.67% |
| Mitochondrial toxicity | + | 0.9000 | 90.00% |
| Nephrotoxicity | - | 0.9117 | 91.17% |
| Acute Oral Toxicity (c) | III | 0.7214 | 72.14% |
| Estrogen receptor binding | + | 0.7799 | 77.99% |
| Androgen receptor binding | - | 0.6283 | 62.83% |
| Thyroid receptor binding | + | 0.5958 | 59.58% |
| Glucocorticoid receptor binding | + | 0.6347 | 63.47% |
| Aromatase binding | + | 0.5750 | 57.50% |
| PPAR gamma | + | 0.7724 | 77.24% |
| Honey bee toxicity | - | 0.8094 | 80.94% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.6649 | 66.49% |
| Fish aquatic toxicity | + | 0.9045 | 90.45% |
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 | 99.93% | 98.95% |
| CHEMBL3837 | P07711 | Cathepsin L | 99.92% | 96.61% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 99.81% | 97.64% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 98.97% | 98.33% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 98.85% | 91.81% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.39% | 96.09% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 97.77% | 88.56% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 97.09% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.59% | 91.11% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 96.28% | 90.08% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 96.20% | 93.99% |
| CHEMBL333 | P08253 | Matrix metalloproteinase-2 | 95.20% | 96.31% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 94.99% | 95.38% |
| CHEMBL4979 | P13866 | Sodium/glucose cotransporter 1 | 94.61% | 98.24% |
| CHEMBL4123 | P30989 | Neurotensin receptor 1 | 93.96% | 96.67% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.50% | 97.09% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 93.44% | 90.20% |
| CHEMBL5939 | Q9NZ08 | Endoplasmic reticulum aminopeptidase 1 | 93.29% | 100.00% |
| CHEMBL4644 | P41968 | Melanocortin receptor 3 | 92.89% | 99.52% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 91.99% | 95.89% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 91.68% | 90.17% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 91.61% | 97.14% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 91.60% | 100.00% |
| CHEMBL3155 | P34969 | Serotonin 7 (5-HT7) receptor | 91.03% | 90.71% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 90.83% | 83.10% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 90.44% | 90.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.31% | 94.45% |
| CHEMBL321 | P14780 | Matrix metalloproteinase 9 | 90.28% | 92.12% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 89.83% | 96.47% |
| CHEMBL261 | P00915 | Carbonic anhydrase I | 89.62% | 96.76% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 89.04% | 94.66% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 88.62% | 95.56% |
| CHEMBL5028 | O14672 | ADAM10 | 87.79% | 97.50% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.21% | 91.19% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 86.83% | 89.63% |
| CHEMBL4394 | Q9NYA1 | Sphingosine kinase 1 | 85.81% | 96.03% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 85.46% | 100.00% |
| CHEMBL4073 | P09237 | Matrix metalloproteinase 7 | 85.23% | 97.56% |
| CHEMBL2535 | P11166 | Glucose transporter | 84.90% | 98.75% |
| CHEMBL4462 | Q8IXJ6 | NAD-dependent deacetylase sirtuin 2 | 84.46% | 90.24% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 84.18% | 82.69% |
| CHEMBL4393 | P39900 | Matrix metalloproteinase 12 | 83.87% | 92.22% |
| CHEMBL1944495 | P28065 | Proteasome subunit beta type-9 | 83.65% | 97.50% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.78% | 100.00% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 82.07% | 98.59% |
| CHEMBL2327 | P21452 | Neurokinin 2 receptor | 81.88% | 98.89% |
| CHEMBL4361 | Q07820 | Induced myeloid leukemia cell differentiation protein Mcl-1 | 81.71% | 95.52% |
| CHEMBL3176 | O43603 | Galanin receptor 2 | 81.62% | 98.89% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 81.61% | 98.10% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.43% | 99.23% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 81.11% | 93.03% |
| CHEMBL3729 | P22748 | Carbonic anhydrase IV | 80.76% | 99.23% |
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 | 163185478 |
| LOTUS | LTS0184563 |
| wikiData | Q105181947 |