(Thr6)-bradykinin
| Internal ID | 09615002-4581-4011-87b8-96477091e5e4 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides |
| IUPAC Name | 2-[[2-[[1-[2-[[2-[[2-[[1-[1-[2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C51H75N15O11/c1-30(67)41(48(75)65-25-11-20-38(65)45(72)62-36(28-32-15-6-3-7-16-32)42(69)61-34(49(76)77)18-9-23-58-51(55)56)63-43(70)35(27-31-13-4-2-5-14-31)60-40(68)29-59-44(71)37-19-10-24-64(37)47(74)39-21-12-26-66(39)46(73)33(52)17-8-22-57-50(53)54/h2-7,13-16,30,33-39,41,67H,8-12,17-29,52H2,1H3,(H,59,71)(H,60,68)(H,61,69)(H,62,72)(H,63,70)(H,76,77)(H4,53,54,57)(H4,55,56,58) |
| InChI Key | KEENLDNPNYUZAH-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C51H75N15O11 |
| Molecular Weight | 1074.20 g/mol |
| Exact Mass | 1073.57704827 g/mol |
| Topological Polar Surface Area (TPSA) | 419.00 Ų |
| XlogP | -4.30 |
| Atomic LogP (AlogP) | -3.60 |
| H-Bond Acceptor | 13 |
| H-Bond Donor | 12 |
| Rotatable Bonds | 27 |
| 6120-63-4 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6666 | 66.66% |
| Caco-2 | - | 0.8665 | 86.65% |
| Blood Brain Barrier | - | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.7105 | 71.05% |
| OATP2B1 inhibitior | - | 0.8579 | 85.79% |
| OATP1B1 inhibitior | + | 0.8448 | 84.48% |
| OATP1B3 inhibitior | + | 0.9392 | 93.92% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | + | 0.9797 | 97.97% |
| P-glycoprotein inhibitior | + | 0.7435 | 74.35% |
| P-glycoprotein substrate | + | 0.8081 | 80.81% |
| CYP3A4 substrate | + | 0.7162 | 71.62% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7961 | 79.61% |
| CYP3A4 inhibition | - | 0.6757 | 67.57% |
| CYP2C9 inhibition | - | 0.8961 | 89.61% |
| CYP2C19 inhibition | - | 0.7795 | 77.95% |
| CYP2D6 inhibition | - | 0.9193 | 91.93% |
| CYP1A2 inhibition | - | 0.9000 | 90.00% |
| CYP2C8 inhibition | + | 0.5234 | 52.34% |
| CYP inhibitory promiscuity | - | 0.9697 | 96.97% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8600 | 86.00% |
| Carcinogenicity (trinary) | Non-required | 0.5953 | 59.53% |
| Eye corrosion | - | 0.9906 | 99.06% |
| Eye irritation | - | 0.8985 | 89.85% |
| Skin irritation | - | 0.7738 | 77.38% |
| Skin corrosion | - | 0.9337 | 93.37% |
| Ames mutagenesis | - | 0.6978 | 69.78% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6469 | 64.69% |
| Micronuclear | + | 0.8700 | 87.00% |
| Hepatotoxicity | + | 0.5071 | 50.71% |
| skin sensitisation | - | 0.8752 | 87.52% |
| Respiratory toxicity | + | 0.8556 | 85.56% |
| Reproductive toxicity | + | 0.9667 | 96.67% |
| Mitochondrial toxicity | + | 0.8500 | 85.00% |
| Nephrotoxicity | - | 0.8260 | 82.60% |
| Acute Oral Toxicity (c) | III | 0.6349 | 63.49% |
| Estrogen receptor binding | + | 0.7685 | 76.85% |
| Androgen receptor binding | + | 0.6806 | 68.06% |
| Thyroid receptor binding | + | 0.6209 | 62.09% |
| Glucocorticoid receptor binding | + | 0.5804 | 58.04% |
| Aromatase binding | + | 0.6846 | 68.46% |
| PPAR gamma | + | 0.6484 | 64.84% |
| Honey bee toxicity | - | 0.8233 | 82.33% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.6500 | 65.00% |
| Fish aquatic toxicity | + | 0.6516 | 65.16% |
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 | 99.92% | 98.95% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 99.45% | 98.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.18% | 96.09% |
| CHEMBL3837 | P07711 | Cathepsin L | 98.73% | 96.61% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 98.45% | 90.17% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 97.91% | 100.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.54% | 91.11% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 94.18% | 90.20% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 93.70% | 97.64% |
| CHEMBL4777 | P25929 | Neuropeptide Y receptor type 1 | 93.66% | 96.67% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.51% | 99.17% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 93.35% | 100.00% |
| CHEMBL4361 | Q07820 | Induced myeloid leukemia cell differentiation protein Mcl-1 | 93.30% | 95.52% |
| CHEMBL4394 | Q9NYA1 | Sphingosine kinase 1 | 92.90% | 96.03% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 92.85% | 90.71% |
| CHEMBL4123 | P30989 | Neurotensin receptor 1 | 92.67% | 96.67% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 92.13% | 89.63% |
| CHEMBL4979 | P13866 | Sodium/glucose cotransporter 1 | 91.96% | 98.24% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.51% | 94.45% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 91.42% | 93.10% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.39% | 97.09% |
| CHEMBL236 | P41143 | Delta opioid receptor | 91.00% | 99.35% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 90.89% | 93.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 90.75% | 95.89% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 90.72% | 91.81% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 90.55% | 95.89% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 90.52% | 93.56% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.96% | 95.56% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 89.29% | 97.21% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 89.11% | 96.00% |
| CHEMBL5701 | Q9H2K8 | Serine/threonine-protein kinase TAO3 | 88.88% | 96.67% |
| CHEMBL2492 | P36544 | Neuronal acetylcholine receptor protein alpha-7 subunit | 88.58% | 88.42% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 88.36% | 97.14% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 87.98% | 100.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 87.82% | 98.75% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 87.82% | 97.23% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 87.65% | 96.47% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 87.11% | 95.17% |
| CHEMBL5028 | O14672 | ADAM10 | 86.94% | 97.50% |
| CHEMBL3202 | P48147 | Prolyl endopeptidase | 86.28% | 90.65% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 85.69% | 98.10% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 85.20% | 90.00% |
| CHEMBL4198 | P98170 | Inhibitor of apoptosis protein 3 | 85.08% | 97.79% |
| CHEMBL5261 | Q7L7X3 | Serine/threonine-protein kinase TAO1 | 84.29% | 89.33% |
| CHEMBL2327 | P21452 | Neurokinin 2 receptor | 82.99% | 98.89% |
| CHEMBL1944495 | P28065 | Proteasome subunit beta type-9 | 82.82% | 97.50% |
| CHEMBL2803 | P43403 | Tyrosine-protein kinase ZAP-70 | 82.30% | 82.50% |
| CHEMBL1873 | P00750 | Tissue-type plasminogen activator | 82.06% | 93.33% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 81.62% | 95.00% |
| CHEMBL5939 | Q9NZ08 | Endoplasmic reticulum aminopeptidase 1 | 81.57% | 100.00% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 81.47% | 82.38% |
| CHEMBL4644 | P41968 | Melanocortin receptor 3 | 81.38% | 99.52% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 80.45% | 99.18% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 21151289 |
| LOTUS | LTS0137189 |
| wikiData | Q105139907 |