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BDBM50639648

E3L064829
Internal ID: BDB064829
Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB064829/BDB064829.sdf
Basic Properties
Compound ID
E3L064829
Internal ID
BDB064829
Molecular formula
C12H11N3O3
Molecular weight
245.238000
Exact mass
245.080041
XLogP
0.3814
TPSA
80.6500
HBA / HBD
5 / 1
Rotatable bonds
1
Heavy atoms / rings
18 / 3
Activity summary
Ki unknown 33400.00000000 nM
1 activity record(s) imported
InChIKey
IJLKSGMPZSHADS-UHFFFAOYSA-N
SMILES
O=C1CCC2(CC(c3cccnc3)=NO2)C(=O)N1
Aliases
BDBM50639648 (preferred) 3-Pyridin-3-yl-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-8,10-dione (source_name) BDBM50639648 (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:BDBM50639648 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50639648 Open - 10.7270/Q2PC3713 PMID: 38552426
PubChem CID177376708 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1CCC2(CC(c3cccnc3)=NO2)C(=O)N1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB064829/BDB064829.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB064829/BDB064829.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB064829/BDB064829.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB064829/BDB064829.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB064829/BDB064829.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM50639648 Ki 33400 nM Low DOI: 10.7270/Q2PC3713
PMID: 38552426 		1