PPIRE05366

Target Protein Information
Protein_Name Histone deacetylase 1
Protein_Sequence MAQTQGTRRKVCYYYDGDVGNYYYGQGHPMKPHRIRMTHNLLLNYGLYRKMEIYRPHKANAEEMTKYHSDDYIKFLRSIRPDNMSEYSKQMQRFNVGEDCPVFDGLFEFCQLSTGGSVASAVKLNKQQTDIAVNWAGGLHHAKKSEASGFCYVNDIVLAILELLKYHQRVLYIDIDIHHGDGVEEAFYTTDRVMTVSFHKYGEYFPGTGDLRDIGAGKGKYYAVNYPLRDGIDDESYEAIFKPVMSKVMEMFQPSAVVLQCGSDSLSGDRLGCFNLTIKGHAKCVEFVKSFNLPMLMLGGGGYTIRNVARCWTYETAVALDTEIPNELPYNDYFEYFGPDFKLHISPSNMTNQNTNEYLEKIKQRLFENLRMLPHAPGVQMQAIPEDAIPEESGDEDEDDPDKRISICSSDKRIACEEEFSDSEEEGEGGRKNSSNFKKAKRVKTEDEKEKDPEEKKEVTEEEKTKEEKPEAKGVKEEVKLA
Organism_Source Homo sapiens
Functional_Classification histone deacetylases
Cellular_Localization Nucleus
Gene_Names HDAC1
UniProt_ID Q13547
Protein-Protein Interaction Networks
Peptide Basic Information
Peptide_Name compound 1
Peptide_Sequence RGXG
Peptide_Length 4
Peptide_SMILES N=C(N)NCCC[C@H](N)C(=O)NCC(=O)NCC(=O)NCC(=O)O
Chemical_Modification X3=benzamide-protected aminosuberic acid
Cyclization_Method Main chain-main chain cyclization; R1<->G4; amide bond
Linear/Cyclic Cyclic
N-terminal_Modification Free
C-terminal_Modification None
Amino_Acid_Distribution
Peptide Physicochemical
Molecular_Weight 345.36
Aliphatic_Index 0.00000
Aromaticity 0.00000
Average_Rotatable_Bonds 2.75000
Charge_at_pH_7 0.99798
Isoelectric_Point 10.55000
Number_of_Hydrogen_Bond_Acceptors 6
Number_of_Hydrogen_Bond_Donors 8
Topological_Polar_Surface_Area 212.52000
X_logP_energy -3.98983
Interaction Information
Affinity IC50=191 uM
Affinity_Assay Enzyme Inhibition Kinetics
PDB_ID None
Type Inhibitor
Structure
Reference Information
Document_Type Research Articles
Title Design and synthesis of novel hybrid benzamide-peptide histone deacetylase inhibitors.
Release_Year 2009
PMID 19362838
DOI 10.1016/j.bmcl.2009.03.085