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BDBM50639641

E3L064822
Internal ID: BDB064822
Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB064822/BDB064822.sdf
Basic Properties
Compound ID
E3L064822
Internal ID
BDB064822
Molecular formula
C13H11BrN2O3
Molecular weight
323.146000
Exact mass
321.995304
XLogP
1.7489
TPSA
67.7600
HBA / HBD
4 / 1
Rotatable bonds
1
Heavy atoms / rings
19 / 3
Activity summary
Ki unknown 8800.00000000 nM
1 activity record(s) imported
InChIKey
YGMVWDDVTSQRLI-UHFFFAOYSA-N
SMILES
O=C1CCC2(CC(c3ccccc3Br)=NO2)C(=O)N1
Aliases
BDBM50639641 (preferred) 3-(2-Bromophenyl)-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-8,10-dione (source_name) BDBM50639641 (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:BDBM50639641 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50639641 Open - 10.7270/Q2PC3713 PMID: 38552426
PubChem CID177376701 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1CCC2(CC(c3ccccc3Br)=NO2)C(=O)N1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB064822/BDB064822.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB064822/BDB064822.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB064822/BDB064822.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB064822/BDB064822.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB064822/BDB064822.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM50639641 Ki 8800 nM Low DOI: 10.7270/Q2PC3713
PMID: 38552426 		1