H-Pyr-Gln-Asp-Tyr-Thr-Gly-Ala-His-Met-Asp-Phe-NH2
| Internal ID | e707d6e8-c331-4b3b-8a45-61fbb066318f |
| Taxonomy | Organic Polymers > Polypeptides |
| IUPAC Name | (3S)-3-[[(2S)-5-amino-5-oxo-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]pentanoyl]amino]-4-[[(2S)-1-[[(2S,3R)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C56H75N15O19S/c1-27(48(82)67-38(21-31-24-59-26-61-31)52(86)65-35(17-18-91-3)51(85)70-39(22-44(77)78)53(87)66-36(47(58)81)19-29-7-5-4-6-8-29)62-43(76)25-60-56(90)46(28(2)72)71-55(89)37(20-30-9-11-32(73)12-10-30)68-54(88)40(23-45(79)80)69-50(84)34(13-15-41(57)74)64-49(83)33-14-16-42(75)63-33/h4-12,24,26-28,33-40,46,72-73H,13-23,25H2,1-3H3,(H2,57,74)(H2,58,81)(H,59,61)(H,60,90)(H,62,76)(H,63,75)(H,64,83)(H,65,86)(H,66,87)(H,67,82)(H,68,88)(H,69,84)(H,70,85)(H,71,89)(H,77,78)(H,79,80)/t27-,28+,33-,34-,35-,36-,37-,38-,39-,40-,46-/m0/s1 |
| InChI Key | QRIVCNZEBFSZIP-SIQYUGDLSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C56H75N15O19S |
| Molecular Weight | 1294.40 g/mol |
| Exact Mass | 1293.50843640 g/mol |
| Topological Polar Surface Area (TPSA) | 575.00 Ų |
| XlogP | -4.60 |
| Atomic LogP (AlogP) | -6.24 |
| H-Bond Acceptor | 19 |
| H-Bond Donor | 18 |
| Rotatable Bonds | 38 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7347 | 73.47% |
| Caco-2 | - | 0.8682 | 86.82% |
| Blood Brain Barrier | - | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.3304 | 33.04% |
| OATP2B1 inhibitior | - | 0.8591 | 85.91% |
| OATP1B1 inhibitior | + | 0.7837 | 78.37% |
| OATP1B3 inhibitior | + | 0.9340 | 93.40% |
| MATE1 inhibitior | - | 0.8609 | 86.09% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.9671 | 96.71% |
| P-glycoprotein inhibitior | + | 0.7422 | 74.22% |
| P-glycoprotein substrate | + | 0.8760 | 87.60% |
| CYP3A4 substrate | + | 0.7316 | 73.16% |
| CYP2C9 substrate | - | 0.6100 | 61.00% |
| CYP2D6 substrate | - | 0.8626 | 86.26% |
| CYP3A4 inhibition | - | 0.8654 | 86.54% |
| CYP2C9 inhibition | - | 0.8043 | 80.43% |
| CYP2C19 inhibition | - | 0.8331 | 83.31% |
| CYP2D6 inhibition | - | 0.8743 | 87.43% |
| CYP1A2 inhibition | - | 0.8765 | 87.65% |
| CYP2C8 inhibition | + | 0.7915 | 79.15% |
| CYP inhibitory promiscuity | - | 0.9117 | 91.17% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8400 | 84.00% |
| Carcinogenicity (trinary) | Non-required | 0.6100 | 61.00% |
| Eye corrosion | - | 0.9888 | 98.88% |
| Eye irritation | - | 0.8962 | 89.62% |
| Skin irritation | - | 0.7902 | 79.02% |
| Skin corrosion | - | 0.9310 | 93.10% |
| Ames mutagenesis | - | 0.8100 | 81.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7224 | 72.24% |
| Micronuclear | + | 0.6800 | 68.00% |
| Hepatotoxicity | - | 0.6125 | 61.25% |
| skin sensitisation | - | 0.8702 | 87.02% |
| Respiratory toxicity | + | 0.9111 | 91.11% |
| Reproductive toxicity | + | 0.9333 | 93.33% |
| Mitochondrial toxicity | + | 0.8500 | 85.00% |
| Nephrotoxicity | - | 0.8602 | 86.02% |
| Acute Oral Toxicity (c) | III | 0.6340 | 63.40% |
| Estrogen receptor binding | + | 0.6174 | 61.74% |
| Androgen receptor binding | + | 0.7142 | 71.42% |
| Thyroid receptor binding | + | 0.7230 | 72.30% |
| Glucocorticoid receptor binding | + | 0.7382 | 73.82% |
| Aromatase binding | + | 0.7417 | 74.17% |
| PPAR gamma | + | 0.6746 | 67.46% |
| Honey bee toxicity | - | 0.6976 | 69.76% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.6600 | 66.00% |
| Fish aquatic toxicity | - | 0.7136 | 71.36% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 99.95% | 98.95% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 99.87% | 83.82% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 99.52% | 97.23% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 99.38% | 97.64% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 99.16% | 90.17% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 98.72% | 90.20% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 98.25% | 89.63% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 98.02% | 95.38% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.34% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.28% | 91.11% |
| CHEMBL236 | P41143 | Delta opioid receptor | 97.03% | 99.35% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 96.87% | 90.08% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 96.32% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.00% | 94.45% |
| CHEMBL2492 | P36544 | Neuronal acetylcholine receptor protein alpha-7 subunit | 95.21% | 88.42% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 95.02% | 99.17% |
| CHEMBL4777 | P25929 | Neuropeptide Y receptor type 1 | 94.41% | 96.67% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 94.33% | 93.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.88% | 95.56% |
| CHEMBL2535 | P11166 | Glucose transporter | 93.70% | 98.75% |
| CHEMBL4018 | P49146 | Neuropeptide Y receptor type 2 | 93.13% | 98.94% |
| CHEMBL5939 | Q9NZ08 | Endoplasmic reticulum aminopeptidase 1 | 92.82% | 100.00% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 92.74% | 100.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 92.43% | 99.23% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 92.26% | 100.00% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 92.23% | 88.56% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 91.61% | 98.33% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 91.31% | 91.81% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 89.75% | 82.69% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 87.51% | 98.05% |
| CHEMBL4361 | Q07820 | Induced myeloid leukemia cell differentiation protein Mcl-1 | 87.13% | 95.52% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 86.66% | 97.14% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 86.42% | 95.89% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 86.16% | 90.71% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 85.04% | 95.50% |
| CHEMBL3038469 | P24941 | CDK2/Cyclin A | 84.91% | 91.38% |
| CHEMBL2803 | P43403 | Tyrosine-protein kinase ZAP-70 | 84.85% | 82.50% |
| CHEMBL4979 | P13866 | Sodium/glucose cotransporter 1 | 84.03% | 98.24% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.55% | 95.89% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 83.40% | 93.03% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 83.29% | 98.59% |
| CHEMBL249 | P25103 | Neurokinin 1 receptor | 82.97% | 99.17% |
| CHEMBL1907589 | P17787 | Neuronal acetylcholine receptor; alpha4/beta2 | 82.39% | 94.55% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.00% | 93.56% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 81.99% | 99.15% |
| CHEMBL4447 | Q9Y337 | Kallikrein 5 | 81.92% | 87.50% |
| CHEMBL5701 | Q9H2K8 | Serine/threonine-protein kinase TAO3 | 81.59% | 96.67% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 80.75% | 95.00% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 80.55% | 94.00% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 80.27% | 91.71% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 101008417 |
| LOTUS | LTS0023270 |
| wikiData | Q105226400 |