< Back to small molecule database

3-(3-Phenylazetidin-1-yl)piperidine-2,6-dione

E3L036939
Internal ID: BDB036939
Activity data available Local docking-ready structure
Dock with Q16531 Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB036939/BDB036939.sdf
Basic Properties
Compound ID
E3L036939
Internal ID
BDB036939
Molecular formula
C14H16N2O2
Molecular weight
244.294000
Exact mass
244.121178
XLogP
0.8910
TPSA
49.4100
HBA / HBD
3 / 1
Rotatable bonds
2
Heavy atoms / rings
18 / 3
Activity summary
Kd > 100000.00000000 nM
2 activity record(s) imported
InChIKey
CMXLYBFKSIHMIH-UHFFFAOYSA-N
SMILES
O=C1CCC(N2CC(c3ccccc3)C2)C(=O)N1
Aliases
BDBM733872 (preferred) 3-(3-Phenylazetidin-1-yl)piperidine-2,6-dione (source_name) BDBM733872 (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:BDBM733872 medium
; target=DNA damage-binding protein 1
Q96SW2 CRBN;AD-006
Protein cereblon		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM733872 medium
; target=DNA damage-binding protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM733872 Open - 10.7270/Q2FN1BRK
PubChem CID138467234 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1CCC(N2CC(c3ccccc3)C2)C(=O)N1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB036939/BDB036939.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB036939/BDB036939.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB036939/BDB036939.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB036939/BDB036939.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB036939/BDB036939.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM733872 Kd >100000 nM Low DOI: 10.7270/Q2FN1BRK 2 source records