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N-(4-Fluorophenyl)-2,7-dioxoazepane-3-carboxamide

E3L003823
Internal ID: BDB003823
Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB003823/BDB003823.sdf
Basic Properties
Compound ID
E3L003823
Internal ID
BDB003823
Molecular formula
C13H13FN2O3
Molecular weight
264.256000
Exact mass
264.091020
XLogP
1.2071
TPSA
75.2700
HBA / HBD
3 / 2
Rotatable bonds
2
Heavy atoms / rings
19 / 2
Activity summary
Kd > 100000.00000000 nM
1 activity record(s) imported
InChIKey
RBUNOWIRWQSQPG-UHFFFAOYSA-N
SMILES
O=C1CCCC(C(=O)Nc2ccc(F)cc2)C(=O)N1
Aliases
BDBM88422 (preferred) N-(4-Fluorophenyl)-2,7-dioxoazepane-3-carboxamide (source_name) BDBM88422 (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:BDBM88422 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM88422 Open - 10.7270/Q2TX3M56
PubChem CID171844117 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1CCCC(C(=O)Nc2ccc(F)cc2)C(=O)N1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003823/BDB003823.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003823/BDB003823.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003823/BDB003823.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003823/BDB003823.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003823/BDB003823.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM88422 Kd >100000 nM Low DOI: 10.7270/Q2TX3M56 1