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3-[4-(Dimethylamino)phenoxy]-2,6-piperidinedione

E3L028830
Internal ID: BDB028830
Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB028830/BDB028830.sdf
Basic Properties
Compound ID
E3L028830
Internal ID
BDB028830
Molecular formula
C13H16N2O3
Molecular weight
248.282000
Exact mass
248.116092
XLogP
0.9366
TPSA
58.6400
HBA / HBD
4 / 1
Rotatable bonds
3
Heavy atoms / rings
18 / 2
Activity summary
IC50 unknown 5500.00000000 nM
1 activity record(s) imported
InChIKey
MARCHYNTSYAEKU-UHFFFAOYSA-N
SMILES
CN(C)c1ccc(OC2CCC(=O)NC2=O)cc1
Aliases
BDBM581802 (preferred) 3-[4-(Dimethylamino)phenoxy]-2,6-piperidinedione (source_name) BDBM581802 (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:BDBM581802 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM581802 Open - 10.7270/Q24B3549
PubChem CID155261508 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(C)c1ccc(OC2CCC(=O)NC2=O)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB028830/BDB028830.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB028830/BDB028830.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB028830/BDB028830.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB028830/BDB028830.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB028830/BDB028830.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM581802 IC50 5500 nM Low DOI: 10.7270/Q24B3549 1