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3-(4-Ethylphenoxy)piperidine-2,6-dione

E3L028009
Internal ID: BDB028009
Activity data available Local docking-ready structure
Dock with Q16531 Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB028009/BDB028009.sdf
Basic Properties
Compound ID
E3L028009
Internal ID
BDB028009
Molecular formula
C13H15NO3
Molecular weight
233.267000
Exact mass
233.105193
XLogP
1.4330
TPSA
55.4000
HBA / HBD
3 / 1
Rotatable bonds
3
Heavy atoms / rings
17 / 2
Activity summary
IC50 unknown 5500.00000000 nM
5 activity record(s) imported
InChIKey
NBSKGXVPUBSESW-UHFFFAOYSA-N
SMILES
CCc1ccc(OC2CCC(=O)NC2=O)cc1
Aliases
BDBM575338 (preferred) 3-(4-Ethylphenoxy)piperidine-2,6-dione (source_name) BDBM575338 (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:BDBM575338 medium
; target=DNA damage-binding protein 1
Q96SW2 CRBN;AD-006
Protein cereblon		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM575338 medium
; target=Protein cereblon; DNA damage-binding protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM575338 Open - 10.7270/Q2H1357Z; 10.7270/Q20869F6; 10.7270/Q24B3549
PubChem CID142623386 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCc1ccc(OC2CCC(=O)NC2=O)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB028009/BDB028009.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB028009/BDB028009.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB028009/BDB028009.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB028009/BDB028009.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB028009/BDB028009.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM575338 Kd <10000 nM Uncertain DOI: 10.7270/Q2H1357Z 2 source records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM575338 Kd <10000 nM Uncertain DOI: 10.7270/Q20869F6 2 source records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM575338 IC50 5500 nM Low DOI: 10.7270/Q24B3549 1