Bacillopeptin B

Details

• Internal ID: f24962e2-7021-4103-900a-8c65bf85e929
• Taxonomy: Organic acids and derivatives > Peptidomimetics > Hybrid peptides
• IUPAC Name: 3-[(3S,6R,9S,12S,15R,18R,21S)-15,21-bis(2-amino-2-oxoethyl)-3-[(1R)-1-hydroxyethyl]-6,12-bis(hydroxymethyl)-18-[(4-hydroxyphenyl)methyl]-25-(10-methylundecyl)-2,5,8,11,14,17,20,23-octaoxo-1,4,7,10,13,16,19,22-octazacyclopentacos-9-yl]propanoic acid
• InChI: InChI=1S/C47H74N10O16/c1-25(2)11-9-7-5-4-6-8-10-12-28-20-38(64)51-32(21-36(48)62)43(69)53-31(19-27-13-15-29(61)16-14-27)42(68)54-33(22-37(49)63)44(70)56-34(23-58)45(71)52-30(17-18-39(65)66)41(67)55-35(24-59)46(72)57-40(26(3)60)47(73)50-28/h13-16,25-26,28,30-35,40,58-61H,4-12,17-24H2,1-3H3,(H2,48,62)(H2,49,63)(H,50,73)(H,51,64)(H,52,71)(H,53,69)(H,54,68)(H,55,67)(H,56,70)(H,57,72)(H,65,66)/t26-,28?,30+,31-,32+,33-,34+,35-,40+/m1/s1
• InChI Key: GVLISDGZEVBRHD-DMKJRJMVSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₇H₇₄N₁₀O₁₆
• Molecular Weight: 1035.10 g/mol
• Exact Mass: 1034.52842631 g/mol
• Topological Polar Surface Area (TPSA): 437.00 Ų
• XlogP: 0.00

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

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

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.78%	98.95%
CHEMBL4040	P28482	MAP kinase ERK2	99.30%	83.82%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	99.07%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	98.90%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.04%	91.11%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	94.87%	97.29%
CHEMBL5103	Q969S8	Histone deacetylase 10	94.78%	90.08%
CHEMBL3060	Q9Y345	Glycine transporter 2	94.77%	99.17%
CHEMBL236	P41143	Delta opioid receptor	94.41%	99.35%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.52%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.09%	97.09%
CHEMBL2996	Q05655	Protein kinase C delta	92.95%	97.79%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	92.53%	90.71%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	91.20%	85.14%
CHEMBL5608	Q16288	NT-3 growth factor receptor	90.12%	95.89%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	89.82%	97.64%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	89.42%	97.23%
CHEMBL5852	Q96P65	Pyroglutamylated RFamide peptide receptor	89.07%	85.00%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	88.80%	100.00%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	88.53%	93.00%
CHEMBL1937	Q92769	Histone deacetylase 2	87.39%	94.75%
CHEMBL3230	O95977	Sphingosine 1-phosphate receptor Edg-6	86.09%	94.01%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	85.24%	96.47%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	84.95%	95.89%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	84.83%	95.50%
CHEMBL2514	O95665	Neurotensin receptor 2	84.33%	100.00%
CHEMBL4071	P08311	Cathepsin G	84.19%	94.64%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	83.75%	90.93%
CHEMBL3359	P21462	Formyl peptide receptor 1	82.47%	93.56%
CHEMBL340	P08684	Cytochrome P450 3A4	82.08%	91.19%
CHEMBL3045	P05771	Protein kinase C beta	81.60%	97.63%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	81.33%	95.00%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	81.16%	82.38%
CHEMBL3024	P53350	Serine/threonine-protein kinase PLK1	80.95%	97.43%
CHEMBL4227	P25090	Lipoxin A4 receptor	80.83%	100.00%
CHEMBL2327	P21452	Neurokinin 2 receptor	80.33%	98.89%
CHEMBL4447	Q9Y337	Kallikrein 5	80.30%	87.50%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	80.22%	96.90%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 10677563
• LOTUS: LTS0120929
• wikiData: Q77517779