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BDBM50639645

E3L064826
Internal ID: BDB064826
Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB064826/BDB064826.sdf
Basic Properties
Compound ID
E3L064826
Internal ID
BDB064826
Molecular formula
C14H14N2O4
Molecular weight
274.276000
Exact mass
274.095357
XLogP
0.9950
TPSA
76.9900
HBA / HBD
5 / 1
Rotatable bonds
2
Heavy atoms / rings
20 / 3
Activity summary
Ki unknown 7100.00000000 nM
1 activity record(s) imported
InChIKey
VINFHGWFKCWIPO-UHFFFAOYSA-N
SMILES
COc1ccccc1C1=NOC2(CCC(=O)NC2=O)C1
Aliases
BDBM50639645 (preferred) 3-(2-Methoxyphenyl)-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-8,10-dione (source_name) BDBM50639645 (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:BDBM50639645 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50639645 Open - 10.7270/Q2PC3713 PMID: 38552426
PubChem CID177376705 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccccc1C1=NOC2(CCC(=O)NC2=O)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB064826/BDB064826.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB064826/BDB064826.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB064826/BDB064826.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB064826/BDB064826.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB064826/BDB064826.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM50639645 Ki 7100 nM Low DOI: 10.7270/Q2PC3713
PMID: 38552426 		1