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3-(2-Oxo-4-phenylpyrrolidin-1-yl)piperidine-2,6-dione

E3L026377
Internal ID: BDB026377
Activity data available Local docking-ready structure
Dock with Q16531 Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB026377/BDB026377.sdf
Basic Properties
Compound ID
E3L026377
Internal ID
BDB026377
Molecular formula
C15H16N2O3
Molecular weight
272.304000
Exact mass
272.116092
XLogP
0.8077
TPSA
66.4800
HBA / HBD
3 / 1
Rotatable bonds
2
Heavy atoms / rings
20 / 3
Activity summary
IC50 unknown 5500.00000000 nM
9 activity record(s) imported
InChIKey
KBGHRGPBDAUOPL-UHFFFAOYSA-N
SMILES
O=C1CCC(N2CC(c3ccccc3)CC2=O)C(=O)N1
Aliases
BDBM557620 (preferred) 3-(2-Oxo-4-phenylpyrrolidin-1-yl)piperidine-2,6-dione (source_name) BDBM557620 (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:BDBM557620 medium
; target=DNA damage-binding protein 1
Q96SW2 CRBN;AD-006
Protein cereblon		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM557620 medium
; target=Protein cereblon; DNA damage-binding protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM557620 Open - 10.7270/Q23T9MFH; 10.7270/Q2HT2T8T; 10.7270/Q2FN1BRK
PubChem CID138467079 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1CCC(N2CC(c3ccccc3)CC2=O)C(=O)N1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB026377/BDB026377.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB026377/BDB026377.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB026377/BDB026377.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB026377/BDB026377.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB026377/BDB026377.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM557620 IC50 55000 nM Low DOI: 10.7270/Q23T9MFH 2 source records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM557620 IC50 5500 nM Low DOI: 10.7270/Q2HT2T8T 2 source records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM557620 IC50 5500 nM Low DOI: 10.7270/Q23T9MFH 2 source records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM557620 Kd <10000 nM Uncertain DOI: 10.7270/Q2FN1BRK 2 source records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM557620 IC50 55000 nM Low DOI: 10.7270/Q2HT2T8T 1