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Bleomycin A2'-C

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 76c130f5-3d29-4f6e-9e15-789ecfc28450
Taxonomy Organic acids and derivatives > Peptidomimetics > Hybrid peptides > Hybrid glycopeptides
IUPAC Name [(2S,3S,4R,5S,6S)-2-[(2S,3S,4R,5R,6R)-2-[(1R,2R)-2-[[6-amino-2-[(1R)-3-amino-1-[[(2R)-2,3-diamino-3-oxopropyl]amino]-3-oxopropyl]-5-methylpyrimidine-4-carbonyl]amino]-3-[[(2S,3S,4S)-3-hydroxy-5-[[(2S,3R)-3-hydroxy-1-[2-[4-[4-[2-(1H-imidazol-5-yl)ethylcarbamoyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]ethylamino]-1-oxobutan-2-yl]amino]-4-methyl-5-oxopentan-2-yl]amino]-1-(1H-imidazol-5-yl)-3-oxopropoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] carbamate
SMILES (Canonical) CC1=C(N=C(N=C1N)C(CC(=O)N)NCC(C(=O)N)N)C(=O)NC(C(C2=CN=CN2)OC3C(C(C(C(O3)CO)O)O)OC4C(C(C(C(O4)CO)O)OC(=O)N)O)C(=O)NC(C)C(C(C)C(=O)NC(C(C)O)C(=O)NCCC5=NC(=CS5)C6=NC(=CS6)C(=O)NCCC7=CN=CN7)O
SMILES (Isomeric) CC1=C(N=C(N=C1N)[C@@H](CC(=O)N)NC[C@H](C(=O)N)N)C(=O)N[C@H]([C@H](C2=CN=CN2)O[C@@H]3[C@H]([C@@H]([C@H]([C@H](O3)CO)O)O)O[C@H]4[C@H]([C@@H]([C@H]([C@@H](O4)CO)O)OC(=O)N)O)C(=O)N[C@@H](C)[C@H]([C@H](C)C(=O)N[C@@H]([C@@H](C)O)C(=O)NCCC5=NC(=CS5)C6=NC(=CS6)C(=O)NCCC7=CN=CN7)O
InChI InChI=1S/C55H79N19O21S2/c1-19-33(71-46(74-44(19)58)25(9-31(57)78)65-11-24(56)45(59)84)50(88)73-35(41(26-12-62-18-67-26)93-54-43(39(82)37(80)29(13-75)92-54)94-53-40(83)42(95-55(60)90)38(81)30(14-76)91-53)51(89)68-21(3)36(79)20(2)47(85)72-34(22(4)77)49(87)64-8-6-32-69-28(16-96-32)52-70-27(15-97-52)48(86)63-7-5-23-10-61-17-66-23/h10,12,15-18,20-22,24-25,29-30,34-43,53-54,65,75-77,79-83H,5-9,11,13-14,56H2,1-4H3,(H2,57,78)(H2,59,84)(H2,60,90)(H,61,66)(H,62,67)(H,63,86)(H,64,87)(H,68,89)(H,72,85)(H,73,88)(H2,58,71,74)/t20-,21-,22+,24+,25+,29+,30-,34-,35+,36-,37-,38-,39+,40-,41-,42+,43-,53-,54+/m0/s1
InChI Key XONNZOVMPIEEMM-WJSXNDPGSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C55H79N19O21S2
Molecular Weight 1406.50 g/mol
Exact Mass 1405.51393295 g/mol
Topological Polar Surface Area (TPSA) 712.00 Ų
XlogP -8.40

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Bleomycin A2'-C

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.49% 96.09%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 99.23% 96.21%
CHEMBL3401 O75469 Pregnane X receptor 97.34% 94.73%
CHEMBL3976 Q9UHL4 Dipeptidyl peptidase II 97.11% 92.29%
CHEMBL2581 P07339 Cathepsin D 97.00% 98.95%
CHEMBL2094135 Q96BI3 Gamma-secretase 96.82% 98.05%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.98% 94.45%
CHEMBL2243 O00519 Anandamide amidohydrolase 95.32% 97.53%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.76% 91.11%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 94.54% 99.23%
CHEMBL4040 P28482 MAP kinase ERK2 94.09% 83.82%
CHEMBL253 P34972 Cannabinoid CB2 receptor 94.04% 97.25%
CHEMBL3714130 P46095 G-protein coupled receptor 6 93.91% 97.36%
CHEMBL4208 P20618 Proteasome component C5 93.73% 90.00%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 93.70% 89.34%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 93.40% 93.03%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 92.99% 96.00%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 92.87% 96.90%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 91.94% 95.00%
CHEMBL4816 Q9Y243 Serine/threonine-protein kinase AKT3 91.34% 96.28%
CHEMBL3359 P21462 Formyl peptide receptor 1 90.66% 93.56%
CHEMBL213 P08588 Beta-1 adrenergic receptor 90.15% 95.56%
CHEMBL3060 Q9Y345 Glycine transporter 2 89.75% 99.17%
CHEMBL2492 P36544 Neuronal acetylcholine receptor protein alpha-7 subunit 88.86% 88.42%
CHEMBL1881 P43116 Prostanoid EP2 receptor 88.81% 93.00%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 87.83% 95.17%
CHEMBL1293277 O15118 Niemann-Pick C1 protein 87.33% 81.11%
CHEMBL5028 O14672 ADAM10 87.09% 97.50%
CHEMBL1937 Q92769 Histone deacetylase 2 87.06% 94.75%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.67% 97.09%
CHEMBL4101 P17612 cAMP-dependent protein kinase alpha-catalytic subunit 86.10% 82.86%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 85.99% 94.00%
CHEMBL1287628 Q9Y5S8 NADPH oxidase 1 85.92% 95.48%
CHEMBL3437 Q16853 Amine oxidase, copper containing 85.79% 94.00%
CHEMBL1255126 O15151 Protein Mdm4 85.05% 90.20%
CHEMBL3776 Q14790 Caspase-8 84.08% 97.06%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 83.98% 85.14%
CHEMBL3663 P62993 Growth factor receptor-bound protein 2 83.91% 90.00%
CHEMBL2996 Q05655 Protein kinase C delta 82.00% 97.79%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 81.97% 89.67%
CHEMBL2885 P07451 Carbonic anhydrase III 81.80% 87.45%
CHEMBL3784 Q09472 Histone acetyltransferase p300 81.57% 93.33%
CHEMBL4005 P42336 PI3-kinase p110-alpha subunit 81.57% 97.47%
CHEMBL5852 Q96P65 Pyroglutamylated RFamide peptide receptor 80.66% 85.00%
CHEMBL4071 P08311 Cathepsin G 80.55% 94.64%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 80.26% 94.33%
CHEMBL4506 Q96EB6 NAD-dependent deacetylase sirtuin 1 80.06% 88.33%

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 139589345
LOTUS LTS0037321
wikiData Q105337829