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N-[(2,7-Dioxoazepan-3-yl) methyl]benzamide

E3L003853
Internal ID: BDB003853
Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB003853/BDB003853.sdf
Basic Properties
Compound ID
E3L003853
Internal ID
BDB003853
Molecular formula
C14H16N2O3
Molecular weight
260.293000
Exact mass
260.116092
XLogP
0.8593
TPSA
75.2700
HBA / HBD
3 / 2
Rotatable bonds
3
Heavy atoms / rings
19 / 2
Activity summary
Kd > 100000.00000000 nM
1 activity record(s) imported
InChIKey
LBIOXQODMKOGTQ-UHFFFAOYSA-N
SMILES
O=C1CCCC(CNC(=O)c2ccccc2)C(=O)N1
Aliases
BDBM88454 (preferred) N-[(2,7-Dioxoazepan-3-yl) methyl]benzamide (source_name) BDBM88454 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q96SW2 CRBN;AD-006
Protein cereblon		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM88454 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM88454 Open - 10.7270/Q2TX3M56
PubChem CID171844152 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1CCCC(CNC(=O)c2ccccc2)C(=O)N1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003853/BDB003853.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003853/BDB003853.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003853/BDB003853.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003853/BDB003853.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003853/BDB003853.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM88454 Kd >100000 nM Low DOI: 10.7270/Q2TX3M56 1