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2-Benzoyl-2,7-diazaspiro[4.5]decane-6,8-dione

E3L029497
Internal ID: BDB029497
Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB029497/BDB029497.sdf
Basic Properties
Compound ID
E3L029497
Internal ID
BDB029497
Molecular formula
C15H16N2O3
Molecular weight
272.304000
Exact mass
272.116092
XLogP
0.9555
TPSA
66.4800
HBA / HBD
3 / 1
Rotatable bonds
1
Heavy atoms / rings
20 / 3
Activity summary
Kd < 1.00000000 nM
1 activity record(s) imported
InChIKey
YRFOPPHADOUNBS-UHFFFAOYSA-N
SMILES
O=C1CCC2(CCN(C(=O)c3ccccc3)C2)C(=O)N1
Aliases
BDBM594669 (preferred) 2-Benzoyl-2,7-diazaspiro[4.5]decane-6,8-dione (source_name) BDBM594669 (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:BDBM594669 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM594669 Open - 10.7270/Q2TH8RMF
PubChem CID146198257 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1CCC2(CCN(C(=O)c3ccccc3)C2)C(=O)N1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB029497/BDB029497.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB029497/BDB029497.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB029497/BDB029497.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB029497/BDB029497.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB029497/BDB029497.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM594669 Kd <1 nM Very high DOI: 10.7270/Q2TH8RMF 1