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

E3L003946
Internal ID: BDB003946
Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB003946/BDB003946.sdf
Basic Properties
Compound ID
E3L003946
Internal ID
BDB003946
Molecular formula
C14H17BrN2O2
Molecular weight
325.206000
Exact mass
324.047340
XLogP
1.7687
TPSA
58.2000
HBA / HBD
3 / 2
Rotatable bonds
2
Heavy atoms / rings
19 / 4
Activity summary
Kd > 100000.00000000 nM
1 activity record(s) imported
InChIKey
SXHNETXEGZUDHH-UHFFFAOYSA-N
SMILES
O=C1NC(=O)C2(NC3=CC(Br)CC=C3)CCC1CC2
Aliases
BDBM88605 (preferred) 1-(3-Bromoanilino)-3-azabicyclo [3.2.2]nonane-2,4-dione (source_name) BDBM88605 (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:BDBM88605 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM88605 Open - 10.7270/Q2TX3M56
PubChem CID178289687 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1NC(=O)C2(NC3=CC(Br)CC=C3)CCC1CC2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003946/BDB003946.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003946/BDB003946.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003946/BDB003946.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003946/BDB003946.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003946/BDB003946.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM88605 Kd >100000 nM Low DOI: 10.7270/Q2TX3M56 1