Asn-Asn-Pro-Ser
| Internal ID | 1f4553f3-4f4d-4483-87a3-a71d0850818e |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides |
| IUPAC Name | (2S)-2-[[(2S)-1-[(2S)-4-amino-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C16H26N6O8/c17-7(4-11(18)24)13(26)20-8(5-12(19)25)15(28)22-3-1-2-10(22)14(27)21-9(6-23)16(29)30/h7-10,23H,1-6,17H2,(H2,18,24)(H2,19,25)(H,20,26)(H,21,27)(H,29,30)/t7-,8-,9-,10-/m0/s1 |
| InChI Key | ABMMIOIRQJNRHG-XKNYDFJKSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C16H26N6O8 |
| Molecular Weight | 430.41 g/mol |
| Exact Mass | 430.18121181 g/mol |
| Topological Polar Surface Area (TPSA) | 248.00 Ų |
| XlogP | -9.10 |
| Atomic LogP (AlogP) | -4.90 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 7 |
| Rotatable Bonds | 11 |
| NNPS |
| N-N-P-S |
| L-Asn-L-Asn-L-Pro-L-Ser |
| CHEBI:73407 |
| L-asparaginyl-L-asparaginyl-L-prolyl-L-serine |
| Q27140498 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.5839 | 58.39% |
| Caco-2 | - | 0.9101 | 91.01% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.5154 | 51.54% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9358 | 93.58% |
| OATP1B3 inhibitior | + | 0.9387 | 93.87% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.9380 | 93.80% |
| P-glycoprotein inhibitior | - | 0.6488 | 64.88% |
| P-glycoprotein substrate | - | 0.6336 | 63.36% |
| CYP3A4 substrate | + | 0.5618 | 56.18% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8162 | 81.62% |
| CYP3A4 inhibition | - | 0.9764 | 97.64% |
| CYP2C9 inhibition | - | 0.9650 | 96.50% |
| CYP2C19 inhibition | - | 0.9235 | 92.35% |
| CYP2D6 inhibition | - | 0.9551 | 95.51% |
| CYP1A2 inhibition | - | 0.9206 | 92.06% |
| CYP2C8 inhibition | - | 0.8997 | 89.97% |
| CYP inhibitory promiscuity | - | 0.9896 | 98.96% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.6562 | 65.62% |
| Eye corrosion | - | 0.9799 | 97.99% |
| Eye irritation | - | 0.9670 | 96.70% |
| Skin irritation | - | 0.7478 | 74.78% |
| Skin corrosion | - | 0.9321 | 93.21% |
| Ames mutagenesis | - | 0.6600 | 66.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7572 | 75.72% |
| Micronuclear | + | 0.7400 | 74.00% |
| Hepatotoxicity | + | 0.5419 | 54.19% |
| skin sensitisation | - | 0.9008 | 90.08% |
| Respiratory toxicity | + | 0.7000 | 70.00% |
| Reproductive toxicity | + | 0.8667 | 86.67% |
| Mitochondrial toxicity | + | 0.7125 | 71.25% |
| Nephrotoxicity | - | 0.6527 | 65.27% |
| Acute Oral Toxicity (c) | III | 0.5554 | 55.54% |
| Estrogen receptor binding | - | 0.6100 | 61.00% |
| Androgen receptor binding | - | 0.5803 | 58.03% |
| Thyroid receptor binding | - | 0.5213 | 52.13% |
| Glucocorticoid receptor binding | + | 0.5856 | 58.56% |
| Aromatase binding | - | 0.5798 | 57.98% |
| PPAR gamma | + | 0.5421 | 54.21% |
| Honey bee toxicity | - | 0.8913 | 89.13% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.7400 | 74.00% |
| Fish aquatic toxicity | - | 0.8153 | 81.53% |
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 |
|---|---|---|---|---|
| CHEMBL204 | P00734 | Thrombin | 99.47% | 96.01% |
| CHEMBL4394 | Q9NYA1 | Sphingosine kinase 1 | 98.53% | 96.03% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 98.01% | 98.33% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 96.63% | 100.00% |
| CHEMBL4979 | P13866 | Sodium/glucose cotransporter 1 | 95.93% | 98.24% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.70% | 98.95% |
| CHEMBL3024 | P53350 | Serine/threonine-protein kinase PLK1 | 95.66% | 97.43% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.65% | 96.09% |
| CHEMBL4123 | P30989 | Neurotensin receptor 1 | 95.58% | 96.67% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 94.82% | 98.10% |
| CHEMBL2730 | P21980 | Protein-glutamine gamma-glutamyltransferase | 94.56% | 92.38% |
| CHEMBL4198 | P98170 | Inhibitor of apoptosis protein 3 | 94.51% | 97.79% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 94.46% | 93.10% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 93.73% | 91.19% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 93.31% | 82.69% |
| CHEMBL4801 | P29466 | Caspase-1 | 93.07% | 96.85% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 91.88% | 93.56% |
| CHEMBL233 | P35372 | Mu opioid receptor | 91.34% | 97.93% |
| CHEMBL274 | P51681 | C-C chemokine receptor type 5 | 90.35% | 98.77% |
| CHEMBL1873 | P00750 | Tissue-type plasminogen activator | 90.24% | 93.33% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 89.89% | 90.20% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.87% | 97.09% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 89.71% | 94.66% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 88.97% | 100.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 88.60% | 100.00% |
| CHEMBL4361 | Q07820 | Induced myeloid leukemia cell differentiation protein Mcl-1 | 88.15% | 95.52% |
| CHEMBL4018 | P49146 | Neuropeptide Y receptor type 2 | 88.03% | 98.94% |
| CHEMBL2492 | P36544 | Neuronal acetylcholine receptor protein alpha-7 subunit | 87.48% | 88.42% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 87.37% | 95.17% |
| CHEMBL4777 | P25929 | Neuropeptide Y receptor type 1 | 86.85% | 96.67% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.83% | 94.45% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 86.31% | 94.33% |
| CHEMBL3023 | Q9NRA0 | Sphingosine kinase 2 | 86.21% | 95.61% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 86.14% | 97.64% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 86.08% | 93.00% |
| CHEMBL4625 | Q07817 | Apoptosis regulator Bcl-X | 85.97% | 99.77% |
| CHEMBL3468 | P55210 | Caspase-7 | 85.58% | 95.68% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 85.56% | 96.95% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 85.44% | 95.50% |
| CHEMBL3176 | O43603 | Galanin receptor 2 | 85.38% | 98.89% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 84.84% | 94.00% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 84.76% | 93.04% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 84.47% | 97.21% |
| CHEMBL333 | P08253 | Matrix metalloproteinase-2 | 84.44% | 96.31% |
| CHEMBL321 | P14780 | Matrix metalloproteinase 9 | 84.39% | 92.12% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 83.65% | 96.47% |
| CHEMBL4660 | P28907 | Lymphocyte differentiation antigen CD38 | 83.11% | 95.27% |
| CHEMBL1978 | P11511 | Cytochrome P450 19A1 | 82.96% | 91.76% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 82.18% | 95.93% |
| CHEMBL249 | P25103 | Neurokinin 1 receptor | 82.07% | 99.17% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 81.92% | 90.17% |
| CHEMBL1944495 | P28065 | Proteasome subunit beta type-9 | 81.51% | 97.50% |
| CHEMBL236 | P41143 | Delta opioid receptor | 81.38% | 99.35% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.38% | 95.89% |
| CHEMBL2073 | P07947 | Tyrosine-protein kinase YES | 80.87% | 83.14% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 80.59% | 97.25% |
| CHEMBL4246 | P42680 | Tyrosine-protein kinase TEC | 80.38% | 82.05% |
| CHEMBL2095194 | P08709 | Coagulation factor VII/tissue factor | 80.27% | 99.17% |
| CHEMBL2319 | P06870 | Kallikrein 1 | 80.20% | 90.95% |
| CHEMBL3018 | Q9Y5Y6 | Matriptase | 80.08% | 98.33% |
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.
To see more specific details click the taxa you are interested in.
| There are no matching plants. |
| PubChem | 71464612 |
| LOTUS | LTS0245034 |
| wikiData | Q27140498 |