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3-(6-methoxy-2-pyridinyl)-2,6-Piperidinedione

E3L020212
Internal ID: BDB020212
Activity data available Local docking-ready structure
Dock with Q16531 Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB020212/BDB020212.sdf
Basic Properties
Compound ID
E3L020212
Internal ID
BDB020212
Molecular formula
C11H12N2O3
Molecular weight
220.228000
Exact mass
220.084792
XLogP
0.6104
TPSA
68.2900
HBA / HBD
4 / 1
Rotatable bonds
2
Heavy atoms / rings
16 / 2
Activity summary
Kd unknown 30000.00000000 nM
2 activity record(s) imported
InChIKey
FOBSWQBBWQBHGA-UHFFFAOYSA-N
SMILES
COc1cccc(C2CCC(=O)NC2=O)n1
Aliases
BDBM475123 (preferred) 3-(6-methoxy-2-pyridinyl)-2,6-Piperidinedione (source_name) BDBM475123 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q16531 DDB1;XAP1
DNA damage-binding protein 1		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM475123 medium
; target=DNA damage-binding protein 1
Q96SW2 CRBN;AD-006
Protein cereblon		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM475123 medium
; target=DNA damage-binding protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM475123 Open - 10.7270/Q2P84FZ1
PubChem CID132118199 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cccc(C2CCC(=O)NC2=O)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB020212/BDB020212.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB020212/BDB020212.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB020212/BDB020212.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB020212/BDB020212.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB020212/BDB020212.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM475123 Kd 30000 nM Low DOI: 10.7270/Q2P84FZ1 2 source records