H-DL-Pyr-DL-Gln-DL-Asp-DL-Tyr(SO3H)-DL-xiThr-Gly-DL-Ser-DL-His-DL-Met-DL-Asp-DL-Phe-NH2
| Internal ID | acfdd6ab-c74f-4e68-9d61-d6119f247ec9 |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Hybrid peptides |
| IUPAC Name | 3-[[5-amino-5-oxo-2-[(5-oxopyrrolidine-2-carbonyl)amino]pentanoyl]amino]-4-[[1-[[1-[[2-[[1-[[1-[[1-[[1-[(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]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxo-3-(4-sulfooxyphenyl)propan-2-yl]amino]-4-oxobutanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C56H75N15O23S2/c1-27(73)46(71-54(88)36(19-29-8-10-31(11-9-29)94-96(91,92)93)67-53(87)39(22-45(79)80)69-49(83)33(12-14-41(57)74)64-48(82)32-13-15-42(75)62-32)56(90)60-24-43(76)63-40(25-72)55(89)68-37(20-30-23-59-26-61-30)51(85)65-34(16-17-95-2)50(84)70-38(21-44(77)78)52(86)66-35(47(58)81)18-28-6-4-3-5-7-28/h3-11,23,26-27,32-40,46,72-73H,12-22,24-25H2,1-2H3,(H2,57,74)(H2,58,81)(H,59,61)(H,60,90)(H,62,75)(H,63,76)(H,64,82)(H,65,85)(H,66,86)(H,67,87)(H,68,89)(H,69,83)(H,70,84)(H,71,88)(H,77,78)(H,79,80)(H,91,92,93) |
| InChI Key | ZDCLUECBLKCGMB-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C56H75N15O23S2 |
| Molecular Weight | 1390.40 g/mol |
| Exact Mass | 1389.46016605 g/mol |
| Topological Polar Surface Area (TPSA) | 647.00 Ų |
| XlogP | -6.30 |
| Atomic LogP (AlogP) | -7.80 |
| H-Bond Acceptor | 22 |
| H-Bond Donor | 19 |
| Rotatable Bonds | 41 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7899 | 78.99% |
| Caco-2 | - | 0.8651 | 86.51% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Lysosomes | 0.3824 | 38.24% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.7979 | 79.79% |
| OATP1B3 inhibitior | + | 0.9317 | 93.17% |
| MATE1 inhibitior | - | 0.8428 | 84.28% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | + | 0.9487 | 94.87% |
| P-glycoprotein inhibitior | + | 0.7420 | 74.20% |
| P-glycoprotein substrate | + | 0.8418 | 84.18% |
| CYP3A4 substrate | + | 0.7386 | 73.86% |
| CYP2C9 substrate | - | 0.8043 | 80.43% |
| CYP2D6 substrate | - | 0.8670 | 86.70% |
| CYP3A4 inhibition | - | 0.8700 | 87.00% |
| CYP2C9 inhibition | - | 0.7508 | 75.08% |
| CYP2C19 inhibition | - | 0.7477 | 74.77% |
| CYP2D6 inhibition | - | 0.8536 | 85.36% |
| CYP1A2 inhibition | - | 0.7909 | 79.09% |
| CYP2C8 inhibition | + | 0.8000 | 80.00% |
| CYP inhibitory promiscuity | - | 0.9002 | 90.02% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | + | 0.5400 | 54.00% |
| Carcinogenicity (trinary) | Non-required | 0.6017 | 60.17% |
| Eye corrosion | - | 0.9789 | 97.89% |
| Eye irritation | - | 0.8958 | 89.58% |
| Skin irritation | - | 0.7666 | 76.66% |
| Skin corrosion | - | 0.9145 | 91.45% |
| Ames mutagenesis | - | 0.7800 | 78.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7080 | 70.80% |
| Micronuclear | + | 0.8700 | 87.00% |
| Hepatotoxicity | - | 0.6164 | 61.64% |
| skin sensitisation | - | 0.8386 | 83.86% |
| Respiratory toxicity | + | 0.8889 | 88.89% |
| Reproductive toxicity | + | 0.8667 | 86.67% |
| Mitochondrial toxicity | + | 0.7250 | 72.50% |
| Nephrotoxicity | - | 0.8487 | 84.87% |
| Acute Oral Toxicity (c) | III | 0.5711 | 57.11% |
| Estrogen receptor binding | + | 0.5836 | 58.36% |
| Androgen receptor binding | + | 0.7095 | 70.95% |
| Thyroid receptor binding | + | 0.7276 | 72.76% |
| Glucocorticoid receptor binding | + | 0.7621 | 76.21% |
| Aromatase binding | + | 0.7596 | 75.96% |
| PPAR gamma | + | 0.6988 | 69.88% |
| Honey bee toxicity | - | 0.6724 | 67.24% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.6800 | 68.00% |
| Fish aquatic toxicity | + | 0.7346 | 73.46% |
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% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 99.11% | 97.64% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 98.21% | 90.17% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 98.11% | 90.20% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.90% | 96.09% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 97.80% | 97.23% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 97.78% | 95.38% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 97.43% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 97.27% | 97.09% |
| CHEMBL2492 | P36544 | Neuronal acetylcholine receptor protein alpha-7 subunit | 97.18% | 88.42% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 95.74% | 99.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.55% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.04% | 91.11% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 94.70% | 93.00% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 94.24% | 94.66% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 93.99% | 98.33% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 93.82% | 96.00% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 93.52% | 90.08% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 92.93% | 97.14% |
| CHEMBL2535 | P11166 | Glucose transporter | 92.72% | 98.75% |
| CHEMBL5939 | Q9NZ08 | Endoplasmic reticulum aminopeptidase 1 | 92.47% | 100.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 91.81% | 82.69% |
| CHEMBL3729 | P22748 | Carbonic anhydrase IV | 90.89% | 99.23% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 90.23% | 98.59% |
| CHEMBL4018 | P49146 | Neuropeptide Y receptor type 2 | 90.21% | 98.94% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 90.09% | 91.81% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 89.85% | 94.00% |
| CHEMBL4777 | P25929 | Neuropeptide Y receptor type 1 | 89.37% | 96.67% |
| CHEMBL4361 | Q07820 | Induced myeloid leukemia cell differentiation protein Mcl-1 | 89.21% | 95.52% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.05% | 95.89% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 88.27% | 93.03% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 88.04% | 95.89% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.73% | 99.23% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 86.57% | 100.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 85.53% | 99.15% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 85.52% | 89.63% |
| CHEMBL2803 | P43403 | Tyrosine-protein kinase ZAP-70 | 85.30% | 82.50% |
| CHEMBL2001 | Q9H244 | Purinergic receptor P2Y12 | 84.84% | 96.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.51% | 90.71% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 84.26% | 100.00% |
| CHEMBL1744525 | P43490 | Nicotinamide phosphoribosyltransferase | 84.03% | 96.25% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 83.66% | 88.56% |
| CHEMBL4101 | P17612 | cAMP-dependent protein kinase alpha-catalytic subunit | 81.87% | 82.86% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 81.83% | 85.31% |
| CHEMBL5028 | O14672 | ADAM10 | 81.54% | 97.50% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.28% | 94.00% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 80.19% | 95.83% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 162991701 |
| LOTUS | LTS0115022 |
| wikiData | Q105372072 |