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BDBM575307

E3L027982
Internal ID: BDB027982
Activity data available Local docking-ready structure
Dock with Q16531 Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB027982/BDB027982.sdf
Basic Properties
Compound ID
E3L027982
Internal ID
BDB027982
Molecular formula
C11H17N3O3
Molecular weight
239.275000
Exact mass
239.126991
XLogP
-1.0459
TPSA
69.7200
HBA / HBD
4 / 1
Rotatable bonds
2
Heavy atoms / rings
17 / 2
Activity summary
Kd unknown 75000.00000000 nM
4 activity record(s) imported
InChIKey
NYAZRPFNGAQJRM-UHFFFAOYSA-N
SMILES
CN1CC(N(C)C2CCC(=O)NC2=O)CC1=O
Aliases
BDBM575307 (preferred) 3-[Methyl-(1-methyl-5-oxopyrrolidin-3-yl)amino]piperidine-2,6-dione (source_name) BDBM575307 (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:BDBM575307 medium
; target=DNA damage-binding protein 1
Q96SW2 CRBN;AD-006
Protein cereblon		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM575307 medium
; target=DNA damage-binding protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM575307 Open - 10.7270/Q2H1357Z; 10.7270/Q20869F6
PubChem CID146573399 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)CC1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB027982/BDB027982.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB027982/BDB027982.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB027982/BDB027982.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB027982/BDB027982.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB027982/BDB027982.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM575307 Kd 75000 nM Low DOI: 10.7270/Q20869F6 2 source records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM575307 Kd 75000 nM Low DOI: 10.7270/Q2H1357Z 2 source records