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US20250388593, Example 33

E3L003829
Internal ID: BDB003829
Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB003829/BDB003829.sdf
Basic Properties
Compound ID
E3L003829
Internal ID
BDB003829
Molecular formula
C18H22N2O4
Molecular weight
330.384000
Exact mass
330.157957
XLogP
1.4920
TPSA
75.7100
HBA / HBD
5 / 1
Rotatable bonds
3
Heavy atoms / rings
24 / 3
Activity summary
Kd > 100000.00000000 nM
1 activity record(s) imported
InChIKey
DYFQLLSIBBPDIP-UHFFFAOYSA-N
SMILES
COC(=O)c1cccc(CN2CCC3(CCCC(=O)NC3=O)C2)c1
Aliases
BDBM88428 (preferred) US20250388593, Example 33 (source_name) BDBM88428 (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:BDBM88428 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM88428 Open - 10.7270/Q2TX3M56
PubChem CID177778550 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC(=O)c1cccc(CN2CCC3(CCCC(=O)NC3=O)C2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003829/BDB003829.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003829/BDB003829.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003829/BDB003829.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003829/BDB003829.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003829/BDB003829.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM88428 Kd >100000 nM Low DOI: 10.7270/Q2TX3M56 1