gammaGluCys(IAN)

Details

• Internal ID: d4470d0a-d47e-4538-ab90-d9d1e1e6c915
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Dipeptides
• IUPAC Name: (2S)-2-amino-5-[[(1R)-1-carboxy-2-[cyano(1H-indol-3-yl)methyl]sulfanylethyl]amino]-5-oxopentanoic acid
• SMILES (Canonical): C1=CC=C2C(=C1)C(=CN2)C(C#N)SCC(C(=O)O)NC(=O)CCC(C(=O)O)N
• SMILES (Isomeric): C1=CC=C2C(=C1)C(=CN2)C(C#N)SC[C@@H](C(=O)O)NC(=O)CC[C@@H](C(=O)O)N
• InChI: InChI=1S/C18H20N4O5S/c19-7-15(11-8-21-13-4-2-1-3-10(11)13)28-9-14(18(26)27)22-16(23)6-5-12(20)17(24)25/h1-4,8,12,14-15,21H,5-6,9,20H2,(H,22,23)(H,24,25)(H,26,27)/t12-,14-,15?/m0/s1
• InChI Key: FGSKBDHSKRORJJ-XRJCJLGXSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₂₀N₄O₅S
• Molecular Weight: 404.40 g/mol
• Exact Mass: 404.11544092 g/mol
• Topological Polar Surface Area (TPSA): 195.00 Ų
• XlogP: -1.90

Synonyms

• L-gamma-Glu-L-Cys-(IAN)
• indole-3-acetonitrile-gamma-glutamylcysteine conjugate
• indole-3-acetonitrile-L-gamma-glutamyl-L-cysteine conjugate
• L-gamma-glutamyl-S-[cyano(1H-indol-3-yl)methyl]-L-cysteine
• CHEBI:65022
• Q27133585

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.75%	91.11%
CHEMBL2581	P07339	Cathepsin D	96.19%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	93.74%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.41%	96.09%
CHEMBL221	P23219	Cyclooxygenase-1	92.76%	90.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.76%	95.56%
CHEMBL3976	Q9UHL4	Dipeptidyl peptidase II	91.19%	92.29%
CHEMBL2535	P11166	Glucose transporter	89.67%	98.75%
CHEMBL3830	Q2M2I8	Adaptor-associated kinase	89.52%	83.10%
CHEMBL1255126	O15151	Protein Mdm4	88.71%	90.20%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	87.39%	94.62%
CHEMBL4101	P17612	cAMP-dependent protein kinase alpha-catalytic subunit	87.09%	82.86%
CHEMBL4040	P28482	MAP kinase ERK2	86.69%	83.82%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.60%	94.45%
CHEMBL5028	O14672	ADAM10	81.29%	97.50%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	80.30%	94.08%

Plants that contains it

• Arabidopsis thaliana

Cross-Links

• PubChem: 70678683
• LOTUS: LTS0220860
• wikiData: Q27133585