His-Asp

Details

• Internal ID: d0722fc6-3c29-4a81-854f-b302c27bff40
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Dipeptides
• IUPAC Name: (2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]butanedioic acid
• SMILES (Canonical): C1=C(NC=N1)CC(C(=O)NC(CC(=O)O)C(=O)O)N
• SMILES (Isomeric): C1=C(NC=N1)C[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)O)N
• InChI: InChI=1S/C10H14N4O5/c11-6(1-5-3-12-4-13-5)9(17)14-7(10(18)19)2-8(15)16/h3-4,6-7H,1-2,11H2,(H,12,13)(H,14,17)(H,15,16)(H,18,19)/t6-,7-/m0/s1
• InChI Key: MDCTVRUPVLZSPG-BQBZGAKWSA-N
• Popularity: 4 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₄N₄O₅
• Molecular Weight: 270.24 g/mol
• Exact Mass: 270.09641956 g/mol
• Topological Polar Surface Area (TPSA): 158.00 Ų
• XlogP: -4.40

Synonyms

• His-Asp
• 41658-60-0
• histidylaspartic acid
• L-histidyl-L-aspartic acid
• (2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]butanedioic acid
• histidylaspartate
• HD dipeptide
• (S)-2-((S)-2-Amino-3-(1H-imidazol-4-yl)Propanamido)succinic acid
• H-D Dipeptide
• Histidinylaspartate
• Histidinyl-Aspartate
• L-His-L-Asp
• Histidyl-aspartic acid
• L-Histidinyl-L-Aspartate
• Histidine Aspartate dipeptide
• Histidine-Aspartate dipeptide
• CHEBI:73925
• HY-P4598
• MFCD00237980
• BS-49323
• CS-0655375
• D81940
• Q27144248

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
CHEMBL1255126	O15151	Protein Mdm4	97.85%	90.20%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.56%	96.09%
CHEMBL221	P23219	Cyclooxygenase-1	96.52%	90.17%
CHEMBL3976	Q9UHL4	Dipeptidyl peptidase II	94.25%	92.29%
CHEMBL2581	P07339	Cathepsin D	92.18%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.47%	94.45%
CHEMBL3776	Q14790	Caspase-8	88.97%	97.06%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	88.87%	97.23%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.47%	99.17%
CHEMBL3359	P21462	Formyl peptide receptor 1	86.48%	93.56%
CHEMBL4040	P28482	MAP kinase ERK2	85.43%	83.82%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	84.93%	98.33%
CHEMBL2334	P42574	Caspase-3	83.75%	98.25%
CHEMBL3038469	P24941	CDK2/Cyclin A	83.62%	91.38%
CHEMBL3308	P55212	Caspase-6	83.10%	97.56%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	82.54%	81.11%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	80.99%	100.00%
CHEMBL4101	P17612	cAMP-dependent protein kinase alpha-catalytic subunit	80.91%	82.86%
CHEMBL3784	Q09472	Histone acetyltransferase p300	80.17%	93.33%

Plants that contains it

• Arabidopsis thaliana

Cross-Links

• PubChem: 7020094
• LOTUS: LTS0049707
• wikiData: Q27144248