< Back to small molecule database

1-(4-Bromophenyl)-3-azabicyclo [3.2.2]nonane-2,4-dione

E3L003947
Internal ID: BDB003947
Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB003947/BDB003947.sdf
Basic Properties
Compound ID
E3L003947
Internal ID
BDB003947
Molecular formula
C14H14BrNO2
Molecular weight
308.175000
Exact mass
307.020791
XLogP
2.5335
TPSA
46.1700
HBA / HBD
2 / 1
Rotatable bonds
1
Heavy atoms / rings
18 / 4
Activity summary
Kd > 100000.00000000 nM
1 activity record(s) imported
InChIKey
DTRCQKJSPGARRW-UHFFFAOYSA-N
SMILES
O=C1NC(=O)C2(c3ccc(Br)cc3)CCC1CC2
Aliases
BDBM88606 (preferred) 1-(4-Bromophenyl)-3-azabicyclo [3.2.2]nonane-2,4-dione (source_name) BDBM88606 (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:BDBM88606 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM88606 Open - 10.7270/Q2TX3M56
PubChem CID171843908 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1NC(=O)C2(c3ccc(Br)cc3)CCC1CC2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003947/BDB003947.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003947/BDB003947.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003947/BDB003947.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003947/BDB003947.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003947/BDB003947.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM88606 Kd >100000 nM Low DOI: 10.7270/Q2TX3M56 1