H-Leu-D-Pro-Trp-Tyr-NH2
| Internal ID | b0b7737b-46e3-42ee-827b-7106f90c8ec4 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides |
| IUPAC Name | (2R)-N-[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-1-[(2S)-2-amino-4-methylpentanoyl]pyrrolidine-2-carboxamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C31H40N6O5/c1-18(2)14-23(32)31(42)37-13-5-8-27(37)30(41)36-26(16-20-17-34-24-7-4-3-6-22(20)24)29(40)35-25(28(33)39)15-19-9-11-21(38)12-10-19/h3-4,6-7,9-12,17-18,23,25-27,34,38H,5,8,13-16,32H2,1-2H3,(H2,33,39)(H,35,40)(H,36,41)/t23-,25-,26-,27+/m0/s1 |
| InChI Key | GRKOFOPHGTYGCQ-PGXSJUQOSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C31H40N6O5 |
| Molecular Weight | 576.70 g/mol |
| Exact Mass | 576.30601840 g/mol |
| Topological Polar Surface Area (TPSA) | 184.00 Ų |
| XlogP | 2.10 |
| Atomic LogP (AlogP) | 1.48 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 12 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9263 | 92.63% |
| Caco-2 | - | 0.8980 | 89.80% |
| Blood Brain Barrier | - | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.6981 | 69.81% |
| OATP2B1 inhibitior | - | 0.5702 | 57.02% |
| OATP1B1 inhibitior | + | 0.9051 | 90.51% |
| OATP1B3 inhibitior | + | 0.9378 | 93.78% |
| MATE1 inhibitior | - | 0.8267 | 82.67% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | + | 0.9705 | 97.05% |
| P-glycoprotein inhibitior | + | 0.7757 | 77.57% |
| P-glycoprotein substrate | + | 0.8299 | 82.99% |
| CYP3A4 substrate | + | 0.7198 | 71.98% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7670 | 76.70% |
| CYP3A4 inhibition | + | 0.5403 | 54.03% |
| CYP2C9 inhibition | - | 0.6983 | 69.83% |
| CYP2C19 inhibition | - | 0.7485 | 74.85% |
| CYP2D6 inhibition | - | 0.9202 | 92.02% |
| CYP1A2 inhibition | - | 0.9257 | 92.57% |
| CYP2C8 inhibition | + | 0.5145 | 51.45% |
| CYP inhibitory promiscuity | - | 0.7213 | 72.13% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8600 | 86.00% |
| Carcinogenicity (trinary) | Non-required | 0.6463 | 64.63% |
| Eye corrosion | - | 0.9920 | 99.20% |
| Eye irritation | - | 0.9574 | 95.74% |
| Skin irritation | - | 0.7963 | 79.63% |
| Skin corrosion | - | 0.9378 | 93.78% |
| Ames mutagenesis | - | 0.7700 | 77.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5708 | 57.08% |
| Micronuclear | + | 0.8400 | 84.00% |
| Hepatotoxicity | - | 0.5750 | 57.50% |
| skin sensitisation | - | 0.9081 | 90.81% |
| Respiratory toxicity | + | 0.8778 | 87.78% |
| Reproductive toxicity | + | 0.9889 | 98.89% |
| Mitochondrial toxicity | + | 0.9250 | 92.50% |
| Nephrotoxicity | - | 0.8959 | 89.59% |
| Acute Oral Toxicity (c) | III | 0.7074 | 70.74% |
| Estrogen receptor binding | + | 0.7489 | 74.89% |
| Androgen receptor binding | + | 0.6239 | 62.39% |
| Thyroid receptor binding | + | 0.5686 | 56.86% |
| Glucocorticoid receptor binding | + | 0.6862 | 68.62% |
| Aromatase binding | - | 0.4946 | 49.46% |
| PPAR gamma | + | 0.7606 | 76.06% |
| Honey bee toxicity | - | 0.8268 | 82.68% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.6349 | 63.49% |
| Fish aquatic toxicity | + | 0.9436 | 94.36% |
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 |
|---|---|---|---|---|
| CHEMBL3837 | P07711 | Cathepsin L | 99.88% | 96.61% |
| CHEMBL2581 | P07339 | Cathepsin D | 99.76% | 98.95% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 98.93% | 97.64% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.73% | 91.11% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 98.18% | 91.81% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.75% | 96.09% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 97.64% | 93.10% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 97.03% | 83.10% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 97.00% | 98.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.34% | 95.56% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 96.04% | 88.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.88% | 97.09% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 95.27% | 90.20% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 95.15% | 100.00% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 94.84% | 90.08% |
| CHEMBL5939 | Q9NZ08 | Endoplasmic reticulum aminopeptidase 1 | 93.37% | 100.00% |
| CHEMBL4123 | P30989 | Neurotensin receptor 1 | 93.17% | 96.67% |
| CHEMBL4979 | P13866 | Sodium/glucose cotransporter 1 | 93.02% | 98.24% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 92.67% | 95.89% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 92.39% | 95.38% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.35% | 94.45% |
| CHEMBL2535 | P11166 | Glucose transporter | 92.01% | 98.75% |
| CHEMBL4777 | P25929 | Neuropeptide Y receptor type 1 | 91.06% | 96.67% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 91.01% | 89.63% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 90.96% | 97.14% |
| CHEMBL4393 | P39900 | Matrix metalloproteinase 12 | 89.71% | 92.22% |
| CHEMBL4394 | Q9NYA1 | Sphingosine kinase 1 | 89.52% | 96.03% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 89.43% | 91.19% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 89.11% | 97.23% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 89.03% | 92.29% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 88.87% | 96.95% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 88.18% | 90.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 87.75% | 90.17% |
| CHEMBL1808 | P12821 | Angiotensin-converting enzyme | 87.07% | 93.39% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 86.79% | 100.00% |
| CHEMBL4101 | P17612 | cAMP-dependent protein kinase alpha-catalytic subunit | 86.77% | 82.86% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 86.50% | 93.99% |
| CHEMBL3176 | O43603 | Galanin receptor 2 | 86.39% | 98.89% |
| CHEMBL3155 | P34969 | Serotonin 7 (5-HT7) receptor | 85.96% | 90.71% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 85.51% | 95.56% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 84.52% | 100.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 84.36% | 97.25% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 84.29% | 97.21% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 84.11% | 82.69% |
| CHEMBL4073 | P09237 | Matrix metalloproteinase 7 | 81.89% | 97.56% |
| CHEMBL321 | P14780 | Matrix metalloproteinase 9 | 80.12% | 92.12% |
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 | 163192926 |
| LOTUS | LTS0258984 |
| wikiData | Q105016136 |