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BDBM575305

E3L027980
Internal ID: BDB027980
Activity data available Local docking-ready structure
Dock with Q16531 Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB027980/BDB027980.sdf
Basic Properties
Compound ID
E3L027980
Internal ID
BDB027980
Molecular formula
C10H17N3O2
Molecular weight
211.265000
Exact mass
211.132077
XLogP
-0.9626
TPSA
52.6500
HBA / HBD
4 / 1
Rotatable bonds
2
Heavy atoms / rings
15 / 2
Activity summary
Kd > 100000.00000000 nM
4 activity record(s) imported
InChIKey
NCGGIPPXFKTUPS-UHFFFAOYSA-N
SMILES
CN1CC(N(C)C2CCC(=O)NC2=O)C1
Aliases
BDBM575305 (preferred) 3-[Methyl-(1-methylazetidin-3-yl)amino]piperidine-2,6-dione (source_name) BDBM575305 (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:BDBM575305 medium
; target=DNA damage-binding protein 1
Q96SW2 CRBN;AD-006
Protein cereblon		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM575305 medium
; target=DNA damage-binding protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM575305 Open - 10.7270/Q2H1357Z; 10.7270/Q20869F6
PubChem CID146573396 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN1CC(N(C)C2CCC(=O)NC2=O)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB027980/BDB027980.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB027980/BDB027980.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB027980/BDB027980.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB027980/BDB027980.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB027980/BDB027980.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM575305 Kd >100000 nM Low DOI: 10.7270/Q20869F6 2 source records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM575305 Kd >100000 nM Low DOI: 10.7270/Q2H1357Z 2 source records