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US20250388593, Example 27

E3L003822
Internal ID: BDB003822
Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB003822/BDB003822.sdf
Basic Properties
Compound ID
E3L003822
Internal ID
BDB003822
Molecular formula
C19H27N3O6S
Molecular weight
425.507000
Exact mass
425.162057
XLogP
1.5271
TPSA
121.8800
HBA / HBD
6 / 2
Rotatable bonds
5
Heavy atoms / rings
29 / 2
Activity summary
Kd > 100000.00000000 nM
1 activity record(s) imported
InChIKey
HAYAKFYYLSIEQZ-UHFFFAOYSA-N
SMILES
CN(C1CCCC(=O)NC1=O)S(=O)(=O)c1ccc(CNC(=O)OC(C)(C)C)cc1
Aliases
BDBM88421 (preferred) US20250388593, Example 27 (source_name) BDBM88421 (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:BDBM88421 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM88421 Open - 10.7270/Q2TX3M56
PubChem CID171843880 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)c1ccc(CNC(=O)OC(C)(C)C)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003822/BDB003822.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003822/BDB003822.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003822/BDB003822.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003822/BDB003822.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003822/BDB003822.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM88421 Kd >100000 nM Low DOI: 10.7270/Q2TX3M56 1