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4-Methyl-2,6-piperidinedione

E3L064835
Internal ID: BDB064835
Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB064835/BDB064835.sdf
Basic Properties
Compound ID
E3L064835
Internal ID
BDB064835
Molecular formula
C6H9NO2
Molecular weight
127.143000
Exact mass
127.063329
XLogP
0.0591
TPSA
46.1700
HBA / HBD
2 / 1
Rotatable bonds
0
Heavy atoms / rings
9 / 1
Activity summary
Ki unknown 70700.00000000 nM
1 activity record(s) imported
InChIKey
OTQNZVVDFWNHDO-UHFFFAOYSA-N
SMILES
CC1CC(=O)NC(=O)C1
Aliases
BDBM50639654 (preferred) 4-Methyl-2,6-piperidinedione (source_name) BDBM50639654 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q96SW2 CRBN;AD-006
Protein cereblon		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50639654 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50639654 Open - 10.7270/Q2PC3713 PMID: 38552426
PubChem CID95858 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC1CC(=O)NC(=O)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB064835/BDB064835.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB064835/BDB064835.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB064835/BDB064835.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB064835/BDB064835.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB064835/BDB064835.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM50639654 Ki 70700 nM Low DOI: 10.7270/Q2PC3713
PMID: 38552426 		1