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Polymyxin E4

Table of Contents

Details
Physical and Chemical Properties
Synonyms
2D Structure
3D Structure
ADMET Properties
Targets (proven and/or predicted)
Plants that contains it
Cross-Links

Details

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Internal ID ff88150f-b529-40df-8a76-d5ee3d091302
Taxonomy Organic Polymers > Polypeptides
IUPAC Name N-[4-amino-1-[[1-[[4-amino-1-oxo-1-[[6,9,18-tris(2-aminoethyl)-3-(1-hydroxyethyl)-12,15-bis(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]heptanamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C51H96N16O13/c1-8-9-10-11-12-39(70)58-31(13-19-52)46(75)67-41(30(7)69)51(80)63-34(16-22-55)43(72)62-36-18-24-57-50(79)40(29(6)68)66-47(76)35(17-23-56)60-42(71)32(14-20-53)61-48(77)37(25-27(2)3)65-49(78)38(26-28(4)5)64-44(73)33(15-21-54)59-45(36)74/h27-38,40-41,68-69H,8-26,52-56H2,1-7H3,(H,57,79)(H,58,70)(H,59,74)(H,60,71)(H,61,77)(H,62,72)(H,63,80)(H,64,73)(H,65,78)(H,66,76)(H,67,75)
InChI Key IGZOTOYZJGHBOQ-UHFFFAOYSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C51H96N16O13
Molecular Weight 1141.40 g/mol
Exact Mass 1140.73427718 g/mol
Topological Polar Surface Area (TPSA) 491.00 Ų
XlogP -3.60

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Polymyxin E4

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
No predicted properties yet!

Targets

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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 99.71% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.58% 96.09%
CHEMBL3837 P07711 Cathepsin L 98.32% 96.61%
CHEMBL3060 Q9Y345 Glycine transporter 2 98.18% 99.17%
CHEMBL3137262 O60341 LSD1/CoREST complex 98.00% 97.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.30% 91.11%
CHEMBL2094135 Q96BI3 Gamma-secretase 96.97% 98.05%
CHEMBL220 P22303 Acetylcholinesterase 96.86% 94.45%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.52% 94.45%
CHEMBL1907589 P17787 Neuronal acetylcholine receptor; alpha4/beta2 96.01% 94.55%
CHEMBL299 P17252 Protein kinase C alpha 95.65% 98.03%
CHEMBL4296 Q15858 Sodium channel protein type IX alpha subunit 95.39% 96.11%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 95.16% 98.33%
CHEMBL2492 P36544 Neuronal acetylcholine receptor protein alpha-7 subunit 95.05% 88.42%
CHEMBL1907594 P30926 Neuronal acetylcholine receptor; alpha3/beta4 94.67% 97.23%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 94.13% 96.47%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 93.91% 90.71%
CHEMBL2208 P49137 MAP kinase-activated protein kinase 2 93.39% 95.20%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 93.34% 95.50%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 93.22% 95.00%
CHEMBL230 P35354 Cyclooxygenase-2 92.84% 89.63%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 92.35% 92.88%
CHEMBL253 P34972 Cannabinoid CB2 receptor 91.76% 97.25%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 91.70% 97.29%
CHEMBL4588 P22894 Matrix metalloproteinase 8 91.66% 94.66%
CHEMBL2996 Q05655 Protein kinase C delta 90.97% 97.79%
CHEMBL3359 P21462 Formyl peptide receptor 1 90.67% 93.56%
CHEMBL4581 P52732 Kinesin-like protein 1 90.67% 93.18%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 90.29% 96.90%
CHEMBL1801 P00747 Plasminogen 89.70% 92.44%
CHEMBL4018 P49146 Neuropeptide Y receptor type 2 89.48% 98.94%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 89.43% 97.14%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 89.24% 93.03%
CHEMBL259 P32245 Melanocortin receptor 4 88.86% 95.38%
CHEMBL222 P23975 Norepinephrine transporter 88.02% 96.06%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 87.99% 91.03%
CHEMBL5255 O00206 Toll-like receptor 4 87.92% 92.50%
CHEMBL5103 Q969S8 Histone deacetylase 10 87.70% 90.08%
CHEMBL1075317 P61964 WD repeat-containing protein 5 87.25% 96.33%
CHEMBL3524 P56524 Histone deacetylase 4 86.77% 92.97%
CHEMBL4227 P25090 Lipoxin A4 receptor 86.62% 100.00%
CHEMBL4979 P13866 Sodium/glucose cotransporter 1 86.41% 98.24%
CHEMBL2514 O95665 Neurotensin receptor 2 85.49% 100.00%
CHEMBL2413 P32246 C-C chemokine receptor type 1 85.21% 89.50%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 85.13% 97.64%
CHEMBL226 P30542 Adenosine A1 receptor 85.05% 95.93%
CHEMBL2001 Q9H244 Purinergic receptor P2Y12 85.05% 96.00%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 84.63% 100.00%
CHEMBL236 P41143 Delta opioid receptor 84.60% 99.35%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 84.49% 95.71%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 83.73% 82.38%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 83.59% 94.80%
CHEMBL4462 Q8IXJ6 NAD-dependent deacetylase sirtuin 2 83.55% 90.24%
CHEMBL255 P29275 Adenosine A2b receptor 83.10% 98.59%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 82.75% 93.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 82.48% 95.89%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 81.50% 100.00%
CHEMBL4072 P07858 Cathepsin B 81.37% 93.67%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 80.39% 94.33%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 76383776
LOTUS LTS0223018
wikiData Q77375404