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BDBM50639653

E3L064834
Internal ID: BDB064834
Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB064834/BDB064834.sdf
Basic Properties
Compound ID
E3L064834
Internal ID
BDB064834
Molecular formula
C12H18N2O3
Molecular weight
238.287000
Exact mass
238.131742
XLogP
1.3743
TPSA
67.7600
HBA / HBD
4 / 1
Rotatable bonds
3
Heavy atoms / rings
17 / 2
Activity summary
Ki unknown 80900.00000000 nM
1 activity record(s) imported
InChIKey
WWGQTVPLOSWYGT-UHFFFAOYSA-N
SMILES
CCC(CC)C1=NOC2(CCC(=O)NC2=O)C1
Aliases
BDBM50639653 (preferred) 3-Pentan-3-yl-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-8,10-dione (source_name) BDBM50639653 (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:BDBM50639653 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50639653 Open - 10.7270/Q2PC3713 PMID: 38552426
PubChem CID177376713 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCC(CC)C1=NOC2(CCC(=O)NC2=O)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB064834/BDB064834.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB064834/BDB064834.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB064834/BDB064834.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB064834/BDB064834.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB064834/BDB064834.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM50639653 Ki 80900 nM Low DOI: 10.7270/Q2PC3713
PMID: 38552426 		1