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3-[2-(Difluoromethoxy)anilino]piperidine-2,6-dione

E3L027934
Internal ID: BDB027934
Activity data available Local docking-ready structure
Dock with Q16531 Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB027934/BDB027934.sdf
Basic Properties
Compound ID
E3L027934
Internal ID
BDB027934
Molecular formula
C12H12F2N2O3
Molecular weight
270.235000
Exact mass
270.081599
XLogP
1.5051
TPSA
67.4300
HBA / HBD
4 / 2
Rotatable bonds
4
Heavy atoms / rings
19 / 2
Activity summary
Kd < 10000.00000000 nM
4 activity record(s) imported
InChIKey
KUGCVYJNPUYIBZ-UHFFFAOYSA-N
SMILES
O=C1CCC(Nc2ccccc2OC(F)F)C(=O)N1
Aliases
BDBM575258 (preferred) 3-[2-(Difluoromethoxy)anilino]piperidine-2,6-dione (source_name) BDBM575258 (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:BDBM575258 medium
; target=DNA damage-binding protein 1
Q96SW2 CRBN;AD-006
Protein cereblon		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM575258 medium
; target=DNA damage-binding protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM575258 Open - 10.7270/Q2H1357Z; 10.7270/Q20869F6
PubChem CID146573025 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1CCC(Nc2ccccc2OC(F)F)C(=O)N1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB027934/BDB027934.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB027934/BDB027934.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB027934/BDB027934.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB027934/BDB027934.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB027934/BDB027934.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM575258 Kd <10000 nM Uncertain DOI: 10.7270/Q2H1357Z 2 source records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM575258 Kd <10000 nM Uncertain DOI: 10.7270/Q20869F6 2 source records