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BDBM50639652

E3L064833
Internal ID: BDB064833
Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB064833/BDB064833.sdf
Basic Properties
Compound ID
E3L064833
Internal ID
BDB064833
Molecular formula
C11H16N2O3
Molecular weight
224.260000
Exact mass
224.116092
XLogP
0.9842
TPSA
67.7600
HBA / HBD
4 / 1
Rotatable bonds
0
Heavy atoms / rings
16 / 2
Activity summary
Ki unknown 77400.00000000 nM
1 activity record(s) imported
InChIKey
UKOIPMCPLZOHPG-UHFFFAOYSA-N
SMILES
CC(C)(C)C1=NOC2(CCC(=O)NC2=O)C1
Aliases
BDBM50639652 (preferred) 3-Tert-butyl-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-8,10-dione (source_name) BDBM50639652 (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:BDBM50639652 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50639652 Open - 10.7270/Q2PC3713 PMID: 38552426
PubChem CID177376712 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)(C)C1=NOC2(CCC(=O)NC2=O)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB064833/BDB064833.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB064833/BDB064833.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB064833/BDB064833.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB064833/BDB064833.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB064833/BDB064833.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM50639652 Ki 77400 nM Low DOI: 10.7270/Q2PC3713
PMID: 38552426 		1