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N-(2,6-dioxopiperidin-3-yl)-2-phenylacetamide

E3L064396
Internal ID: BDB064396
Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB064396/BDB064396.sdf
Basic Properties
Compound ID
E3L064396
Internal ID
BDB064396
Molecular formula
C13H14N2O3
Molecular weight
246.266000
Exact mass
246.100442
XLogP
0.1505
TPSA
75.2700
HBA / HBD
3 / 2
Rotatable bonds
3
Heavy atoms / rings
18 / 2
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
OQGRFQCUGLKSAV-UHFFFAOYSA-N
SMILES
O=C1CCC(NC(=O)Cc2ccccc2)C(=O)N1
Aliases
BDBM50631797 (preferred) N-(2,6-dioxopiperidin-3-yl)-2-phenylacetamide (source_name) BDBM50631797 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q96SW2 CRBN;AD-006
Protein cereblon		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50631797 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50631797 Open - 10.1039/d3md00652b PMID: 38389883
PubChem CID157096 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1CCC(NC(=O)Cc2ccccc2)C(=O)N1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB064396/BDB064396.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB064396/BDB064396.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB064396/BDB064396.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB064396/BDB064396.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB064396/BDB064396.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM50631797 IC50 >50000 nM Low DOI: 10.1039/d3md00652b
PMID: 38389883 		1