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US20250388593, Example 14

E3L003811
Internal ID: BDB003811
Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB003811/BDB003811.sdf
Basic Properties
Compound ID
E3L003811
Internal ID
BDB003811
Molecular formula
C19H24N2O3
Molecular weight
328.412000
Exact mass
328.178693
XLogP
2.5159
TPSA
66.4800
HBA / HBD
3 / 1
Rotatable bonds
1
Heavy atoms / rings
24 / 3
Activity summary
Kd unknown 75000.00000000 nM
1 activity record(s) imported
InChIKey
ZMIHTNLXCUCFRO-UHFFFAOYSA-N
SMILES
O=C1CCCC2(CCCN(C(=O)c3ccccc3)CCC2)C(=O)N1
Aliases
BDBM87547 (preferred) US20250388593, Example 14 (source_name) BDBM87547 (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:BDBM87547 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM87547 Open - 10.7270/Q2TX3M56
PubChem CID177778509 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1CCCC2(CCCN(C(=O)c3ccccc3)CCC2)C(=O)N1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003811/BDB003811.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003811/BDB003811.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003811/BDB003811.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003811/BDB003811.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003811/BDB003811.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM87547 Kd 75000 nM Low DOI: 10.7270/Q2TX3M56 1