L-Cysteine, N-(N-L-gamma-glutamyl-L-gamma-glutamyl)-S-methyl-

Details

• Internal ID: 7dfb70d1-b99f-4651-8eaa-4c6cf480af25
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
• IUPAC Name: (2S)-2-amino-5-[[(1S)-1-carboxy-4-[[(1R)-1-carboxy-2-methylsulfanylethyl]amino]-4-oxobutyl]amino]-5-oxopentanoic acid
• SMILES (Canonical): CSCC(C(=O)O)NC(=O)CCC(C(=O)O)NC(=O)CCC(C(=O)O)N
• SMILES (Isomeric): CSC[C@@H](C(=O)O)NC(=O)CC[C@@H](C(=O)O)NC(=O)CC[C@@H](C(=O)O)N
• InChI: InChI=1S/C14H23N3O8S/c1-26-6-9(14(24)25)17-11(19)5-3-8(13(22)23)16-10(18)4-2-7(15)12(20)21/h7-9H,2-6,15H2,1H3,(H,16,18)(H,17,19)(H,20,21)(H,22,23)(H,24,25)/t7-,8-,9-/m0/s1
• InChI Key: GKIHDWYFYBDIIK-CIUDSAMLSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₂₃N₃O₈S
• Molecular Weight: 393.42 g/mol
• Exact Mass: 393.12058587 g/mol
• Topological Polar Surface Area (TPSA): 221.00 Ų
• XlogP: -4.20

Synonyms

• L-Cysteine, N-(N-L-gamma-glutamyl-L-gamma-glutamyl)-S-methyl-
• 102148-93-6

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
CHEMBL4040	P28482	MAP kinase ERK2	98.91%	83.82%
CHEMBL3060	Q9Y345	Glycine transporter 2	96.00%	99.17%
CHEMBL3976	Q9UHL4	Dipeptidyl peptidase II	95.57%	92.29%
CHEMBL2581	P07339	Cathepsin D	95.31%	98.95%
CHEMBL236	P41143	Delta opioid receptor	94.57%	99.35%
CHEMBL221	P23219	Cyclooxygenase-1	93.77%	90.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.61%	96.09%
CHEMBL230	P35354	Cyclooxygenase-2	88.47%	89.63%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	86.57%	100.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	85.33%	90.71%
CHEMBL2413	P32246	C-C chemokine receptor type 1	85.02%	89.50%
CHEMBL1255126	O15151	Protein Mdm4	84.53%	90.20%
CHEMBL340	P08684	Cytochrome P450 3A4	83.96%	91.19%
CHEMBL3359	P21462	Formyl peptide receptor 1	82.52%	93.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.91%	94.45%
CHEMBL2001	Q9H244	Purinergic receptor P2Y12	81.41%	96.00%
CHEMBL226	P30542	Adenosine A1 receptor	81.26%	95.93%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	80.86%	93.10%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	80.70%	96.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	80.07%	91.11%

Plants that contains it

• Vigna radiata

Cross-Links

• PubChem: 162994726
• LOTUS: LTS0247653
• wikiData: Q105010038