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N-(2,6-dioxopiperidin-3-yl)-2,6-difluorobenzamide

E3L036794
Internal ID: BDB036794
Activity data available Local docking-ready structure
Dock with Q16531 Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB036794/BDB036794.sdf
Basic Properties
Compound ID
E3L036794
Internal ID
BDB036794
Molecular formula
C12H10F2N2O3
Molecular weight
268.219000
Exact mass
268.065949
XLogP
0.4998
TPSA
75.2700
HBA / HBD
3 / 2
Rotatable bonds
2
Heavy atoms / rings
19 / 2
Activity summary
Kd > 100000.00000000 nM
2 activity record(s) imported
InChIKey
YSHYLFUWRXCSAM-UHFFFAOYSA-N
SMILES
O=C1CCC(NC(=O)c2c(F)cccc2F)C(=O)N1
Aliases
BDBM733726 (preferred) N-(2,6-dioxopiperidin-3-yl)-2,6-difluorobenzamide (source_name) BDBM733726 (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:BDBM733726 medium
; target=DNA damage-binding protein 1
Q96SW2 CRBN;AD-006
Protein cereblon		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM733726 medium
; target=DNA damage-binding protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM733726 Open - 10.7270/Q2FN1BRK
PubChem CID65956263 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1CCC(NC(=O)c2c(F)cccc2F)C(=O)N1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB036794/BDB036794.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB036794/BDB036794.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB036794/BDB036794.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB036794/BDB036794.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB036794/BDB036794.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM733726 Kd >100000 nM Low DOI: 10.7270/Q2FN1BRK 2 source records