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3-(2-Acetylphenoxy)piperidine-2,6-dione

E3L028025
Internal ID: BDB028025
Activity data available Local docking-ready structure
Dock with Q16531 Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB028025/BDB028025.sdf
Basic Properties
Compound ID
E3L028025
Internal ID
BDB028025
Molecular formula
C13H13NO4
Molecular weight
247.250000
Exact mass
247.084458
XLogP
1.0732
TPSA
72.4700
HBA / HBD
4 / 1
Rotatable bonds
3
Heavy atoms / rings
18 / 2
Activity summary
Kd unknown 75000.00000000 nM
4 activity record(s) imported
InChIKey
RQWYIMQQNDWDSL-UHFFFAOYSA-N
SMILES
CC(=O)c1ccccc1OC1CCC(=O)NC1=O
Aliases
BDBM575354 (preferred) 3-(2-Acetylphenoxy)piperidine-2,6-dione (source_name) BDBM575354 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q16531 DDB1;XAP1
DNA damage-binding protein 1		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM575354 medium
; target=DNA damage-binding protein 1
Q96SW2 CRBN;AD-006
Protein cereblon		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM575354 medium
; target=DNA damage-binding protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM575354 Open - 10.7270/Q2H1357Z; 10.7270/Q20869F6
PubChem CID146573099 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)c1ccccc1OC1CCC(=O)NC1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB028025/BDB028025.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB028025/BDB028025.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB028025/BDB028025.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB028025/BDB028025.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB028025/BDB028025.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM575354 Kd 75000 nM Low DOI: 10.7270/Q2H1357Z 2 source records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM575354 Kd 75000 nM Low DOI: 10.7270/Q20869F6 2 source records