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2-Methyl-2,7-diazaspiro[4.5]decane-3,6,8-trione

E3L029463
Internal ID: BDB029463
Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB029463/BDB029463.sdf
Basic Properties
Compound ID
E3L029463
Internal ID
BDB029463
Molecular formula
C9H12N2O3
Molecular weight
196.206000
Exact mass
196.084792
XLogP
-0.7285
TPSA
66.4800
HBA / HBD
3 / 1
Rotatable bonds
0
Heavy atoms / rings
14 / 2
Activity summary
Kd unknown 159.00000000 nM
1 activity record(s) imported
InChIKey
ZRMQZBRIJXPKNF-UHFFFAOYSA-N
SMILES
CN1CC2(CCC(=O)NC2=O)CC1=O
Aliases
BDBM594635 (preferred) 2-Methyl-2,7-diazaspiro[4.5]decane-3,6,8-trione (source_name) BDBM594635 (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:BDBM594635 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM594635 Open - 10.7270/Q2TH8RMF
PubChem CID146198241 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN1CC2(CCC(=O)NC2=O)CC1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB029463/BDB029463.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB029463/BDB029463.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB029463/BDB029463.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB029463/BDB029463.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB029463/BDB029463.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM594635 Kd 159 nM Moderate DOI: 10.7270/Q2TH8RMF 1