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N-[3-(3-Fluoro-2,7-dioxoazepan-3-yl) phenyl]acetamide

E3L004096
Internal ID: BDB004096
Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB004096/BDB004096.sdf
Basic Properties
Compound ID
E3L004096
Internal ID
BDB004096
Molecular formula
C14H17FN2O3
Molecular weight
280.299000
Exact mass
280.122321
XLogP
1.1175
TPSA
75.2700
HBA / HBD
3 / 2
Rotatable bonds
2
Heavy atoms / rings
20 / 2
Activity summary
Kd > 100000.00000000 nM
1 activity record(s) imported
InChIKey
OHLHUJXMCBWYTP-UHFFFAOYSA-N
SMILES
CC(=O)NC1=CC(C2(F)CCCC(=O)NC2=O)CC=C1
Aliases
BDBM95490 (preferred) N-[3-(3-Fluoro-2,7-dioxoazepan-3-yl) phenyl]acetamide (source_name) BDBM95490 (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:BDBM95490 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM95490 Open - 10.7270/Q2TX3M56
PubChem CID178289699 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)NC1=CC(C2(F)CCCC(=O)NC2=O)CC=C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB004096/BDB004096.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB004096/BDB004096.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB004096/BDB004096.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB004096/BDB004096.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB004096/BDB004096.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM95490 Kd >100000 nM Low DOI: 10.7270/Q2TX3M56 1