< Back to small molecule database

2-Benzoyl-2,8-diazaspiro [5.6]dodecane-7,9-dione

E3L003896
Internal ID: BDB003896
Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB003896/BDB003896.sdf
Basic Properties
Compound ID
E3L003896
Internal ID
BDB003896
Molecular formula
C17H20N2O3
Molecular weight
300.358000
Exact mass
300.147393
XLogP
1.7357
TPSA
66.4800
HBA / HBD
3 / 1
Rotatable bonds
1
Heavy atoms / rings
22 / 3
Activity summary
Kd > 100000.00000000 nM
1 activity record(s) imported
InChIKey
UUWCUFXINSQNDG-UHFFFAOYSA-N
SMILES
O=C1CCCC2(CCCN(C(=O)c3ccccc3)C2)C(=O)N1
Aliases
BDBM88510 (preferred) 2-Benzoyl-2,8-diazaspiro [5.6]dodecane-7,9-dione (source_name) BDBM88510 (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:BDBM88510 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM88510 Open - 10.7270/Q2TX3M56
PubChem CID171844064 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1CCCC2(CCCN(C(=O)c3ccccc3)C2)C(=O)N1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003896/BDB003896.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003896/BDB003896.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003896/BDB003896.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003896/BDB003896.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003896/BDB003896.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM88510 Kd >100000 nM Low DOI: 10.7270/Q2TX3M56 1