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US20250388593, Example 307

E3L004145
Internal ID: BDB004145
Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB004145/BDB004145.sdf
Basic Properties
Compound ID
E3L004145
Internal ID
BDB004145
Molecular formula
C20H27BrN2O3Si
Molecular weight
451.437000
Exact mass
450.097431
XLogP
4.5447
TPSA
58.6400
HBA / HBD
3 / 1
Rotatable bonds
3
Heavy atoms / rings
27 / 3
Activity summary
Kd > 100000.00000000 nM
1 activity record(s) imported
InChIKey
XWVHGWPTQJGQIT-UHFFFAOYSA-N
SMILES
CC(C)(C)[Si](C)(C)OC1c2cccc(Br)c2CC1N1CC=CC(=O)NC1=O
Aliases
BDBM95539 (preferred) US20250388593, Example 307 (source_name) BDBM95539 (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:BDBM95539 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM95539 Open - 10.7270/Q2TX3M56
PubChem CID171844049 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)(C)[Si](C)(C)OC1c2cccc(Br)c2CC1N1CC=CC(=O)NC1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB004145/BDB004145.sdf Generated from canonical SMILES; MOL2/PDBQT repaired by Open Babel fallback
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB004145/BDB004145.mol2 Generated from canonical SMILES; repaired after batch conversion failure
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB004145/BDB004145.pdbqt Generated from canonical SMILES; repaired after batch conversion failure
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB004145/BDB004145.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB004145/BDB004145.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM95539 Kd >100000 nM Low DOI: 10.7270/Q2TX3M56 1