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2-Phenyl-1,4-oxazepane-3,5-dione

E3L003814
Internal ID: BDB003814
Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB003814/BDB003814.sdf
Basic Properties
Compound ID
E3L003814
Internal ID
BDB003814
Molecular formula
C11H11NO3
Molecular weight
205.213000
Exact mass
205.073893
XLogP
0.7908
TPSA
55.4000
HBA / HBD
3 / 1
Rotatable bonds
1
Heavy atoms / rings
15 / 2
Activity summary
Kd > 100000.00000000 nM
1 activity record(s) imported
InChIKey
RAUIOQJWYAKXEH-UHFFFAOYSA-N
SMILES
O=C1CCOC(c2ccccc2)C(=O)N1
Aliases
BDBM87585 (preferred) 2-Phenyl-1,4-oxazepane-3,5-dione (source_name) BDBM87585 (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:BDBM87585 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM87585 Open - 10.7270/Q2TX3M56
PubChem CID171843998 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1CCOC(c2ccccc2)C(=O)N1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003814/BDB003814.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003814/BDB003814.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003814/BDB003814.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003814/BDB003814.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003814/BDB003814.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM87585 Kd >100000 nM Low DOI: 10.7270/Q2TX3M56 1