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3-(4-fluoro-N-methylanilino)piperidine-2,6-dione

E3L027896
Internal ID: BDB027896
Activity data available Local docking-ready structure
Dock with Q16531 Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB027896/BDB027896.sdf
Basic Properties
Compound ID
E3L027896
Internal ID
BDB027896
Molecular formula
C12H13FN2O2
Molecular weight
236.246000
Exact mass
236.096106
XLogP
1.0671
TPSA
49.4100
HBA / HBD
3 / 1
Rotatable bonds
2
Heavy atoms / rings
17 / 2
Activity summary
Kd unknown 30000.00000000 nM
4 activity record(s) imported
InChIKey
PIVNOOOWZQOLBL-UHFFFAOYSA-N
SMILES
CN(c1ccc(F)cc1)C1CCC(=O)NC1=O
Aliases
BDBM575220 (preferred) 3-(4-fluoro-N-methylanilino)piperidine-2,6-dione (source_name) BDBM575220 (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:BDBM575220 medium
; target=DNA damage-binding protein 1
Q96SW2 CRBN;AD-006
Protein cereblon		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM575220 medium
; target=DNA damage-binding protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM575220 Open - 10.7270/Q2H1357Z; 10.7270/Q20869F6
PubChem CID146573033 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(c1ccc(F)cc1)C1CCC(=O)NC1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB027896/BDB027896.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB027896/BDB027896.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB027896/BDB027896.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB027896/BDB027896.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB027896/BDB027896.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM575220 Kd 30000 nM Low DOI: 10.7270/Q20869F6 2 source records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM575220 Kd 30000 nM Low DOI: 10.7270/Q2H1357Z 2 source records