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US20250388593, Example 10

E3L003806
Internal ID: BDB003806
Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB003806/BDB003806.sdf
Basic Properties
Compound ID
E3L003806
Internal ID
BDB003806
Molecular formula
C13H15ClN2O4S
Molecular weight
330.793000
Exact mass
330.044106
XLogP
1.1558
TPSA
83.5500
HBA / HBD
4 / 1
Rotatable bonds
3
Heavy atoms / rings
21 / 2
Activity summary
Kd > 100000.00000000 nM
1 activity record(s) imported
InChIKey
HMHDHJTXLTYBIU-UHFFFAOYSA-N
SMILES
CN(C1CCCC(=O)NC1=O)S(=O)(=O)c1cccc(Cl)c1
Aliases
BDBM87359 (preferred) US20250388593, Example 10 (source_name) BDBM87359 (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:BDBM87359 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM87359 Open - 10.7270/Q2TX3M56
PubChem CID171844159 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(C1CCCC(=O)NC1=O)S(=O)(=O)c1cccc(Cl)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003806/BDB003806.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003806/BDB003806.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003806/BDB003806.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003806/BDB003806.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003806/BDB003806.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM87359 Kd >100000 nM Low DOI: 10.7270/Q2TX3M56 1