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3-Methyl-3-(4-nitrophenyl)-2,6-piperidinedione

E3L020188
Internal ID: BDB020188
Activity data available Local docking-ready structure
Dock with Q16531 Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB020188/BDB020188.sdf
Basic Properties
Compound ID
E3L020188
Internal ID
BDB020188
Molecular formula
C12H12N2O4
Molecular weight
248.238000
Exact mass
248.079707
XLogP
1.2891
TPSA
89.3100
HBA / HBD
4 / 1
Rotatable bonds
2
Heavy atoms / rings
18 / 2
Activity summary
Kd > 30000.00000000 nM
2 activity record(s) imported
InChIKey
SOBMFCRAVIGHJM-UHFFFAOYSA-N
SMILES
CC1(c2ccc([N+](=O)[O-])cc2)CCC(=O)NC1=O
Aliases
BDBM475098 (preferred) 3-Methyl-3-(4-nitrophenyl)-2,6-piperidinedione (source_name) BDBM475098 (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:BDBM475098 medium
; target=DNA damage-binding protein 1
Q96SW2 CRBN;AD-006
Protein cereblon		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM475098 medium
; target=DNA damage-binding protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM475098 Open - 10.7270/Q2P84FZ1
PubChem CID13660202 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC1(c2ccc([N+](=O)[O-])cc2)CCC(=O)NC1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB020188/BDB020188.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB020188/BDB020188.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB020188/BDB020188.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB020188/BDB020188.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB020188/BDB020188.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM475098 Kd >30000 nM Low DOI: 10.7270/Q2P84FZ1 2 source records