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3-(3-Nitrophenyl) azepane-2,7-dione

E3L003857
Internal ID: BDB003857
Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB003857/BDB003857.sdf
Basic Properties
Compound ID
E3L003857
Internal ID
BDB003857
Molecular formula
C12H14N2O4
Molecular weight
250.254000
Exact mass
250.095357
XLogP
0.9609
TPSA
89.3100
HBA / HBD
4 / 1
Rotatable bonds
2
Heavy atoms / rings
18 / 2
Activity summary
Kd > 100000.00000000 nM
1 activity record(s) imported
InChIKey
WXFRTFBUYNSEOJ-UHFFFAOYSA-N
SMILES
O=C1CCCC(C2=CC([N+](=O)[O-])CC=C2)C(=O)N1
Aliases
BDBM88459 (preferred) 3-(3-Nitrophenyl) azepane-2,7-dione (source_name) BDBM88459 (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:BDBM88459 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM88459 Open - 10.7270/Q2TX3M56
PubChem CID178289682 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1CCCC(C2=CC([N+](=O)[O-])CC=C2)C(=O)N1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003857/BDB003857.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003857/BDB003857.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003857/BDB003857.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003857/BDB003857.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003857/BDB003857.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM88459 Kd >100000 nM Low DOI: 10.7270/Q2TX3M56 1