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N-(2,7-Dioxoazepan-3-yl)-N-methyl-3-phenylbenzamide

E3L003816
Internal ID: BDB003816
Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB003816/BDB003816.sdf
Basic Properties
Compound ID
E3L003816
Internal ID
BDB003816
Molecular formula
C20H20N2O3
Molecular weight
336.391000
Exact mass
336.147392
XLogP
2.6209
TPSA
66.4800
HBA / HBD
3 / 1
Rotatable bonds
3
Heavy atoms / rings
25 / 3
Activity summary
Kd > 100000.00000000 nM
1 activity record(s) imported
InChIKey
UBCDKBQAKZURGK-UHFFFAOYSA-N
SMILES
CN(C(=O)c1cccc(-c2ccccc2)c1)C1CCCC(=O)NC1=O
Aliases
BDBM87587 (preferred) N-(2,7-Dioxoazepan-3-yl)-N-methyl-3-phenylbenzamide (source_name) BDBM87587 (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:BDBM87587 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM87587 Open - 10.7270/Q2TX3M56
PubChem CID171844028 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(C(=O)c1cccc(-c2ccccc2)c1)C1CCCC(=O)NC1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003816/BDB003816.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003816/BDB003816.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003816/BDB003816.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003816/BDB003816.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003816/BDB003816.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM87587 Kd >100000 nM Low DOI: 10.7270/Q2TX3M56 1