GlyTouCan:G31575RS

Details

• Internal ID: 7aaaf69c-5dda-465a-a6c1-690d7118205e
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Cyclic peptides
• IUPAC Name: (3S,6R,9S,12R)-6,9-dimethyl-3-[6-(oxiran-2-yl)-6-oxohexyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone
• InChI: InChI=1S/C21H32N4O6/c1-12-18(27)22-13(2)19(28)24-14(7-4-3-5-9-16(26)17-11-31-17)21(30)25-10-6-8-15(25)20(29)23-12/h12-15,17H,3-11H2,1-2H3,(H,22,27)(H,23,29)(H,24,28)/t12-,13+,14-,15+,17?/m0/s1
• InChI Key: GNYCTMYOHGBSBI-KVUCBBCISA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₃₂N₄O₆
• Molecular Weight: 436.50 g/mol
• Exact Mass: 436.23218475 g/mol
• Topological Polar Surface Area (TPSA): 137.00 Ų
• XlogP: -0.10

Synonyms

• GlyTouCan:G31575RS
• G31575RS
• SCHEMBL4741062
• Q27120910

2D Structure

ADMET Properties (via admetSAR 2)

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

Targets

Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
CHEMBL325	Q13547	Histone deacetylase 1	190 nM	Ki	via Super-PRED
CHEMBL1937	Q92769	Histone deacetylase 2	470 nM	Ki	via Super-PRED

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	98.35%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.36%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.04%	91.11%
CHEMBL1902	P62942	FK506-binding protein 1A	92.65%	97.05%
CHEMBL3524	P56524	Histone deacetylase 4	91.74%	92.97%
CHEMBL5103	Q969S8	Histone deacetylase 10	90.70%	90.08%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.37%	97.09%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	89.29%	90.71%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	89.22%	82.38%
CHEMBL253	P34972	Cannabinoid CB2 receptor	88.03%	97.25%
CHEMBL217	P14416	Dopamine D2 receptor	86.93%	95.62%
CHEMBL333	P08253	Matrix metalloproteinase-2	86.37%	96.31%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.90%	99.23%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	85.71%	95.50%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.98%	95.56%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	84.27%	85.14%
CHEMBL332	P03956	Matrix metalloproteinase-1	83.73%	94.50%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.89%	100.00%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	82.19%	97.64%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.45%	99.17%
CHEMBL321	P14780	Matrix metalloproteinase 9	81.33%	92.12%
CHEMBL5255	O00206	Toll-like receptor 4	81.16%	92.50%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	80.56%	100.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.30%	94.45%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 107864
• LOTUS: LTS0157395
• wikiData: Q27120910