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3-(3-oxo-1H-isoindol-2-yl)pyrrolidine-2,5-dione

E3L018634
Internal ID: BDB018634
Activity data available Local docking-ready structure
Dock with Q16531 Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB018634/BDB018634.sdf
Basic Properties
Compound ID
E3L018634
Internal ID
BDB018634
Molecular formula
C12H10N2O3
Molecular weight
230.223000
Exact mass
230.069142
XLogP
0.0575
TPSA
66.4800
HBA / HBD
3 / 1
Rotatable bonds
1
Heavy atoms / rings
17 / 3
Activity summary
Kd > 100000.00000000 nM
4 activity record(s) imported
InChIKey
IUENIAFQMNHHCS-UHFFFAOYSA-N
SMILES
O=C1CC(N2Cc3ccccc3C2=O)C(=O)N1
Aliases
BDBM441791 (preferred) 3-(3-oxo-1H-isoindol-2-yl)pyrrolidine-2,5-dione (source_name) BDBM441791 (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:BDBM441791 medium
; target=DNA damage-binding protein 1
Q96SW2 CRBN;AD-006
Protein cereblon		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM441791 medium
; target=DNA damage-binding protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM441791 Open - 10.7270/Q2W95D7S; 10.7270/Q2FN1BRK
PubChem CID21115191 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1CC(N2Cc3ccccc3C2=O)C(=O)N1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB018634/BDB018634.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB018634/BDB018634.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB018634/BDB018634.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB018634/BDB018634.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB018634/BDB018634.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM441791 Kd >100000 nM Low DOI: 10.7270/Q2W95D7S 2 source records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM441791 Kd >100000 nM Low DOI: 10.7270/Q2FN1BRK 2 source records