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Bacitracin E

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 e14601e8-0652-4ab7-93c1-001f0456c917
Taxonomy Organic acids and derivatives > Peptidomimetics > Hybrid peptides
IUPAC Name (4R)-4-[[(2S)-2-[[(4R)-2-[(1S)-1-amino-2-methylpropyl]-4,5-dihydro-1,3-thiazole-4-carbonyl]amino]-4-methylpentanoyl]amino]-5-[[(2S)-1-[4-[(2S,5R,8S,11R,14S,17R,20S)-20-(2-amino-2-oxoethyl)-5-(3-aminopropyl)-11-benzyl-17-(carboxymethyl)-14-(1H-imidazol-5-ylmethyl)-3,6,9,12,15,18,21-heptaoxo-8-propan-2-yl-1,4,7,10,13,16,19-heptazacyclohenicos-2-yl]butylamino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C63H97N17O16S/c1-31(2)23-40(73-60(94)45-29-97-63(78-45)49(66)32(3)4)55(89)72-39(19-20-47(82)83)54(88)79-50(33(5)6)61(95)68-22-13-12-17-37-52(86)70-38(18-14-21-64)53(87)80-51(34(7)8)62(96)77-41(24-35-15-10-9-11-16-35)56(90)74-42(25-36-28-67-30-69-36)57(91)76-44(27-48(84)85)59(93)75-43(26-46(65)81)58(92)71-37/h9-11,15-16,28,30-34,37-45,49-51H,12-14,17-27,29,64,66H2,1-8H3,(H2,65,81)(H,67,69)(H,68,95)(H,70,86)(H,71,92)(H,72,89)(H,73,94)(H,74,90)(H,75,93)(H,76,91)(H,77,96)(H,79,88)(H,80,87)(H,82,83)(H,84,85)/t37-,38+,39+,40-,41+,42-,43-,44+,45-,49-,50-,51-/m0/s1
InChI Key ZJMVHDNOCAUOCL-GMSINAEZSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C63H97N17O16S
Molecular Weight 1380.60 g/mol
Exact Mass 1379.70199125 g/mol
Topological Polar Surface Area (TPSA) 556.00 Ų
XlogP -5.20
Atomic LogP (AlogP) -2.85
H-Bond Acceptor 19
H-Bond Donor 17
Rotatable Bonds 32

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Bacitracin E

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.5425 54.25%
Caco-2 - 0.8645 86.45%
Blood Brain Barrier - 0.9250 92.50%
Human oral bioavailability - 0.5000 50.00%
Subcellular localzation Mitochondria 0.4972 49.72%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8732 87.32%
OATP1B3 inhibitior + 0.9458 94.58%
MATE1 inhibitior - 0.9209 92.09%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.9696 96.96%
P-glycoprotein inhibitior + 0.7421 74.21%
P-glycoprotein substrate + 0.8958 89.58%
CYP3A4 substrate + 0.7397 73.97%
CYP2C9 substrate - 0.8067 80.67%
CYP2D6 substrate - 0.8493 84.93%
CYP3A4 inhibition - 0.9510 95.10%
CYP2C9 inhibition - 0.8956 89.56%
CYP2C19 inhibition - 0.8758 87.58%
CYP2D6 inhibition - 0.9277 92.77%
CYP1A2 inhibition - 0.8628 86.28%
CYP2C8 inhibition + 0.7930 79.30%
CYP inhibitory promiscuity - 0.9115 91.15%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8700 87.00%
Carcinogenicity (trinary) Non-required 0.6107 61.07%
Eye corrosion - 0.9865 98.65%
Eye irritation - 0.8958 89.58%
Skin irritation - 0.7750 77.50%
Skin corrosion - 0.9246 92.46%
Ames mutagenesis - 0.7100 71.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7066 70.66%
Micronuclear + 0.6800 68.00%
Hepatotoxicity + 0.7250 72.50%
skin sensitisation - 0.8344 83.44%
Respiratory toxicity + 0.8444 84.44%
Reproductive toxicity + 0.9484 94.84%
Mitochondrial toxicity + 0.8500 85.00%
Nephrotoxicity - 0.6577 65.77%
Acute Oral Toxicity (c) III 0.5936 59.36%
Estrogen receptor binding + 0.5349 53.49%
Androgen receptor binding + 0.7156 71.56%
Thyroid receptor binding + 0.7496 74.96%
Glucocorticoid receptor binding + 0.8022 80.22%
Aromatase binding + 0.7987 79.87%
PPAR gamma + 0.7526 75.26%
Honey bee toxicity - 0.7044 70.44%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.5000 50.00%
Fish aquatic toxicity + 0.7712 77.12%

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 99.86% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.52% 96.09%
CHEMBL221 P23219 Cyclooxygenase-1 98.92% 90.17%
CHEMBL1907594 P30926 Neuronal acetylcholine receptor; alpha3/beta4 98.86% 97.23%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 98.42% 97.64%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 97.58% 98.33%
CHEMBL4040 P28482 MAP kinase ERK2 97.46% 83.82%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.23% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.01% 94.45%
CHEMBL5103 Q969S8 Histone deacetylase 10 96.77% 90.08%
CHEMBL2492 P36544 Neuronal acetylcholine receptor protein alpha-7 subunit 96.68% 88.42%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 95.68% 85.14%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 95.34% 96.90%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 95.28% 93.00%
CHEMBL220 P22303 Acetylcholinesterase 95.10% 94.45%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.71% 95.56%
CHEMBL1293287 P14735 Insulin-degrading enzyme 94.09% 88.10%
CHEMBL4462 Q8IXJ6 NAD-dependent deacetylase sirtuin 2 94.00% 90.24%
CHEMBL1255126 O15151 Protein Mdm4 93.30% 90.20%
CHEMBL3060 Q9Y345 Glycine transporter 2 93.24% 99.17%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 92.68% 95.00%
CHEMBL202 P00374 Dihydrofolate reductase 92.19% 89.92%
CHEMBL4227 P25090 Lipoxin A4 receptor 91.88% 100.00%
CHEMBL2514 O95665 Neurotensin receptor 2 90.80% 100.00%
CHEMBL4018 P49146 Neuropeptide Y receptor type 2 90.06% 98.94%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.43% 97.09%
CHEMBL2094135 Q96BI3 Gamma-secretase 89.33% 98.05%
CHEMBL4777 P25929 Neuropeptide Y receptor type 1 89.21% 96.67%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 89.21% 95.71%
CHEMBL3891 P07384 Calpain 1 88.96% 93.04%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 88.79% 95.50%
CHEMBL3492 P49721 Proteasome Macropain subunit 88.77% 90.24%
CHEMBL3359 P21462 Formyl peptide receptor 1 88.53% 93.56%
CHEMBL3310 Q96DB2 Histone deacetylase 11 88.02% 88.56%
CHEMBL2179 P04062 Beta-glucocerebrosidase 88.00% 85.31%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 86.12% 93.03%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 86.09% 96.47%
CHEMBL255 P29275 Adenosine A2b receptor 85.66% 98.59%
CHEMBL5028 O14672 ADAM10 85.57% 97.50%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 85.50% 100.00%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 84.98% 96.00%
CHEMBL2072 P35499 Sodium channel protein type IV alpha subunit 84.84% 92.32%
CHEMBL3830 Q2M2I8 Adaptor-associated kinase 84.30% 83.10%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 84.06% 90.71%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 83.75% 97.14%
CHEMBL1781 P11387 DNA topoisomerase I 83.74% 97.00%
CHEMBL3776 Q14790 Caspase-8 83.71% 97.06%
CHEMBL2535 P11166 Glucose transporter 83.05% 98.75%
CHEMBL3468 P55210 Caspase-7 82.85% 95.68%
CHEMBL1628481 P35414 Apelin receptor 82.71% 97.89%
CHEMBL1744525 P43490 Nicotinamide phosphoribosyltransferase 82.07% 96.25%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.03% 95.89%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 81.85% 99.23%
CHEMBL2208 P49137 MAP kinase-activated protein kinase 2 81.72% 95.20%
CHEMBL3401 O75469 Pregnane X receptor 81.35% 94.73%
CHEMBL4101 P17612 cAMP-dependent protein kinase alpha-catalytic subunit 81.29% 82.86%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 81.15% 95.89%
CHEMBL4071 P08311 Cathepsin G 80.95% 94.64%
CHEMBL3837 P07711 Cathepsin L 80.84% 96.61%
CHEMBL4296 Q15858 Sodium channel protein type IX alpha subunit 80.60% 96.11%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 80.29% 82.38%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 80.03% 89.34%

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 139587956
LOTUS LTS0256009
wikiData Q105377981