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Bacitracin B1

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 039439ee-c2b1-4b08-8b91-ae22755cecc0
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
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,3S)-1-[4-[(2S,5R,8S,11R,14S,17R,20S)-20-(2-amino-2-oxoethyl)-5-(3-aminopropyl)-11-benzyl-8-[(2S)-butan-2-yl]-17-(carboxymethyl)-14-(1H-imidazol-5-ylmethyl)-3,6,9,12,15,18,21-heptaoxo-1,4,7,10,13,16,19-heptazacyclohenicos-2-yl]butylamino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C65H101N17O16S/c1-9-35(7)52(81-56(90)41(21-22-49(84)85)74-57(91)42(25-33(3)4)75-62(96)47-31-99-65(80-47)51(68)34(5)6)63(97)70-24-15-14-19-39-54(88)72-40(20-16-23-66)55(89)82-53(36(8)10-2)64(98)79-43(26-37-17-12-11-13-18-37)58(92)76-44(27-38-30-69-32-71-38)59(93)78-46(29-50(86)87)61(95)77-45(28-48(67)83)60(94)73-39/h11-13,17-18,30,32-36,39-47,51-53H,9-10,14-16,19-29,31,66,68H2,1-8H3,(H2,67,83)(H,69,71)(H,70,97)(H,72,88)(H,73,94)(H,74,91)(H,75,96)(H,76,92)(H,77,95)(H,78,93)(H,79,98)(H,81,90)(H,82,89)(H,84,85)(H,86,87)/t35-,36-,39-,40+,41+,42-,43+,44-,45-,46+,47-,51-,52-,53-/m0/s1
InChI Key KKMIAJKJYONBLV-QTFUODODSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C65H101N17O16S
Molecular Weight 1408.70 g/mol
Exact Mass 1407.73329138 g/mol
Topological Polar Surface Area (TPSA) 556.00 Ų
XlogP -4.40
Atomic LogP (AlogP) -2.07
H-Bond Acceptor 19
H-Bond Donor 17
Rotatable Bonds 34

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Bacitracin B1

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.5965 59.65%
Caco-2 - 0.8650 86.50%
Blood Brain Barrier - 0.9500 95.00%
Human oral bioavailability - 0.5000 50.00%
Subcellular localzation Mitochondria 0.4652 46.52%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8872 88.72%
OATP1B3 inhibitior + 0.9465 94.65%
MATE1 inhibitior - 0.9209 92.09%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.9775 97.75%
P-glycoprotein inhibitior + 0.7421 74.21%
P-glycoprotein substrate + 0.8896 88.96%
CYP3A4 substrate + 0.7417 74.17%
CYP2C9 substrate - 0.8067 80.67%
CYP2D6 substrate - 0.8493 84.93%
CYP3A4 inhibition - 0.9321 93.21%
CYP2C9 inhibition - 0.8885 88.85%
CYP2C19 inhibition - 0.8735 87.35%
CYP2D6 inhibition - 0.9271 92.71%
CYP1A2 inhibition - 0.8621 86.21%
CYP2C8 inhibition + 0.8072 80.72%
CYP inhibitory promiscuity - 0.9068 90.68%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8600 86.00%
Carcinogenicity (trinary) Non-required 0.6056 60.56%
Eye corrosion - 0.9859 98.59%
Eye irritation - 0.8957 89.57%
Skin irritation - 0.7743 77.43%
Skin corrosion - 0.9232 92.32%
Ames mutagenesis - 0.7700 77.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7009 70.09%
Micronuclear + 0.6900 69.00%
Hepatotoxicity + 0.8177 81.77%
skin sensitisation - 0.8324 83.24%
Respiratory toxicity + 0.8111 81.11%
Reproductive toxicity + 0.9373 93.73%
Mitochondrial toxicity + 0.8375 83.75%
Nephrotoxicity + 0.5000 50.00%
Acute Oral Toxicity (c) III 0.5888 58.88%
Estrogen receptor binding - 0.4777 47.77%
Androgen receptor binding + 0.7270 72.70%
Thyroid receptor binding + 0.7650 76.50%
Glucocorticoid receptor binding + 0.8167 81.67%
Aromatase binding + 0.8065 80.65%
PPAR gamma + 0.7568 75.68%
Honey bee toxicity - 0.6829 68.29%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.5300 53.00%
Fish aquatic toxicity + 0.8278 82.78%

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 99.89% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.59% 96.09%
CHEMBL221 P23219 Cyclooxygenase-1 99.20% 90.17%
CHEMBL1907594 P30926 Neuronal acetylcholine receptor; alpha3/beta4 99.16% 97.23%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 98.70% 97.64%
CHEMBL4040 P28482 MAP kinase ERK2 98.61% 83.82%
CHEMBL4462 Q8IXJ6 NAD-dependent deacetylase sirtuin 2 98.45% 90.24%
CHEMBL2492 P36544 Neuronal acetylcholine receptor protein alpha-7 subunit 97.12% 88.42%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 96.96% 98.33%
CHEMBL202 P00374 Dihydrofolate reductase 95.93% 89.92%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 95.85% 96.90%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.15% 95.56%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.68% 91.11%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 94.53% 93.00%
CHEMBL1255126 O15151 Protein Mdm4 93.97% 90.20%
CHEMBL3060 Q9Y345 Glycine transporter 2 93.70% 99.17%
CHEMBL1293287 P14735 Insulin-degrading enzyme 93.43% 88.10%
CHEMBL4018 P49146 Neuropeptide Y receptor type 2 92.88% 98.94%
CHEMBL5103 Q969S8 Histone deacetylase 10 92.80% 90.08%
CHEMBL220 P22303 Acetylcholinesterase 92.54% 94.45%
CHEMBL2514 O95665 Neurotensin receptor 2 92.54% 100.00%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 92.51% 95.00%
CHEMBL4227 P25090 Lipoxin A4 receptor 92.45% 100.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.34% 94.45%
CHEMBL3359 P21462 Formyl peptide receptor 1 91.76% 93.56%
CHEMBL2094135 Q96BI3 Gamma-secretase 91.35% 98.05%
CHEMBL4777 P25929 Neuropeptide Y receptor type 1 90.56% 96.67%
CHEMBL3837 P07711 Cathepsin L 90.54% 96.61%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.53% 97.09%
CHEMBL3024 P53350 Serine/threonine-protein kinase PLK1 90.10% 97.43%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 89.58% 95.50%
CHEMBL255 P29275 Adenosine A2b receptor 89.10% 98.59%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 88.01% 95.71%
CHEMBL4071 P08311 Cathepsin G 87.99% 94.64%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 87.53% 100.00%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 87.18% 93.03%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 86.13% 96.00%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 85.38% 82.38%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 85.16% 97.14%
CHEMBL2072 P35499 Sodium channel protein type IV alpha subunit 85.03% 92.32%
CHEMBL1781 P11387 DNA topoisomerase I 84.89% 97.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 84.89% 90.71%
CHEMBL1628481 P35414 Apelin receptor 84.81% 97.89%
CHEMBL3492 P49721 Proteasome Macropain subunit 84.44% 90.24%
CHEMBL3310 Q96DB2 Histone deacetylase 11 84.39% 88.56%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 84.25% 99.23%
CHEMBL2535 P11166 Glucose transporter 84.25% 98.75%
CHEMBL5028 O14672 ADAM10 83.36% 97.50%
CHEMBL3401 O75469 Pregnane X receptor 83.18% 94.73%
CHEMBL2996 Q05655 Protein kinase C delta 83.17% 97.79%
CHEMBL3776 Q14790 Caspase-8 83.04% 97.06%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 83.04% 85.14%
CHEMBL262 P49841 Glycogen synthase kinase-3 beta 82.83% 95.72%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 82.39% 96.47%
CHEMBL2179 P04062 Beta-glucocerebrosidase 81.09% 85.31%
CHEMBL3891 P07384 Calpain 1 80.64% 93.04%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.41% 95.89%

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 10103008
LOTUS LTS0139053
wikiData Q77422811