Thuricin 439A

Details

• Internal ID: 225280dc-358f-4b77-a909-c67b7050b3fe
• Taxonomy: Organic Polymers > Polypeptides
• IUPAC Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[2-[[(2R)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-3-sulfanylpropanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]propanoyl]amino]-3-sulfanylpropanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-N-[(2S)-1-[[(2S)-1-[[2-[[2-[[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-4-methylpentanamide
• InChI: InChI=1S/C79H130N22O22S2/c1-34(2)23-48(71(115)88-42(16)67(111)92-50(31-102)69(113)84-27-54(105)83-28-56(107)95-60(37(7)8)77(121)97-58(35(3)4)65(81)109)91-76(120)62(39(11)12)100-78(122)63(40(13)14)101-79(123)64(44(18)103)96-57(108)30-85-70(114)51(32-124)93-66(110)41(15)87-55(106)29-86-74(118)59(36(5)6)98-73(117)52(33-125)94-68(112)43(17)89-75(119)61(38(9)10)99-72(116)49(90-53(104)25-80)24-45-26-82-47-22-20-19-21-46(45)47/h19-22,26,34-44,48-52,58-64,82,102-103,124-125H,23-25,27-33,80H2,1-18H3,(H2,81,109)(H,83,105)(H,84,113)(H,85,114)(H,86,118)(H,87,106)(H,88,115)(H,89,119)(H,90,104)(H,91,120)(H,92,111)(H,93,110)(H,94,112)(H,95,107)(H,96,108)(H,97,121)(H,98,117)(H,99,116)(H,100,122)(H,101,123)/t41-,42-,43-,44+,48-,49-,50-,51-,52-,58-,59-,60-,61-,62-,63-,64-/m0/s1
• InChI Key: LCBKCUWHVJLAKY-SWDWMASZSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₇₉H₁₃₀N₂₂O₂₂S₂
• Molecular Weight: 1804.10 g/mol
• Exact Mass: 1802.91714621 g/mol
• Topological Polar Surface Area (TPSA): 680.00 Ų
• XlogP: -1.20

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	99.84%	98.95%
CHEMBL3837	P07711	Cathepsin L	99.62%	96.61%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.39%	91.11%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	98.94%	97.23%
CHEMBL230	P35354	Cyclooxygenase-2	98.91%	89.63%
CHEMBL2492	P36544	Neuronal acetylcholine receptor protein alpha-7 subunit	97.30%	88.42%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	96.14%	100.00%
CHEMBL3176	O43603	Galanin receptor 2	95.77%	98.89%
CHEMBL1255126	O15151	Protein Mdm4	95.26%	90.20%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	94.62%	96.00%
CHEMBL2885	P07451	Carbonic anhydrase III	94.41%	87.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.32%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.64%	97.09%
CHEMBL1914	P06276	Butyrylcholinesterase	92.54%	95.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.24%	95.56%
CHEMBL2535	P11166	Glucose transporter	91.87%	98.75%
CHEMBL5261	Q7L7X3	Serine/threonine-protein kinase TAO1	90.90%	89.33%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.67%	94.45%
CHEMBL4816	Q9Y243	Serine/threonine-protein kinase AKT3	89.99%	96.28%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	89.90%	98.33%
CHEMBL221	P23219	Cyclooxygenase-1	89.89%	90.17%
CHEMBL259	P32245	Melanocortin receptor 4	89.86%	95.38%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	89.40%	97.21%
CHEMBL2095164	P49354	Geranylgeranyl transferase type I	89.36%	92.80%
CHEMBL3830	Q2M2I8	Adaptor-associated kinase	89.24%	83.10%
CHEMBL3310	Q96DB2	Histone deacetylase 11	88.93%	88.56%
CHEMBL5939	Q9NZ08	Endoplasmic reticulum aminopeptidase 1	88.49%	100.00%
CHEMBL4101	P17612	cAMP-dependent protein kinase alpha-catalytic subunit	88.48%	82.86%
CHEMBL213	P08588	Beta-1 adrenergic receptor	88.39%	95.56%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	88.30%	89.62%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.92%	99.17%
CHEMBL2094135	Q96BI3	Gamma-secretase	87.80%	98.05%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	87.68%	96.47%
CHEMBL5701	Q9H2K8	Serine/threonine-protein kinase TAO3	87.50%	96.67%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	86.29%	95.50%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	86.10%	93.10%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	85.55%	96.95%
CHEMBL2431	P31751	Serine/threonine-protein kinase AKT2	83.92%	98.33%
CHEMBL1287628	Q9Y5S8	NADPH oxidase 1	82.99%	95.48%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	82.64%	97.64%
CHEMBL4040	P28482	MAP kinase ERK2	82.62%	83.82%
CHEMBL3155	P34969	Serotonin 7 (5-HT7) receptor	82.58%	90.71%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.51%	89.00%
CHEMBL4208	P20618	Proteasome component C5	81.45%	90.00%
CHEMBL2413	P32246	C-C chemokine receptor type 1	81.20%	89.50%
CHEMBL3308	P55212	Caspase-6	81.13%	97.56%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	80.59%	93.03%
CHEMBL3004	P33527	Multidrug resistance-associated protein 1	80.43%	96.37%
CHEMBL5103	Q969S8	Histone deacetylase 10	80.02%	90.08%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139583241
• LOTUS: LTS0079335
• wikiData: Q75057481