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US20250388593, Example 150

E3L003933
Internal ID: BDB003933
Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB003933/BDB003933.sdf
Basic Properties
Compound ID
E3L003933
Internal ID
BDB003933
Molecular formula
C25H35N5O4
Molecular weight
469.586000
Exact mass
469.268905
XLogP
3.9405
TPSA
115.2100
HBA / HBD
6 / 2
Rotatable bonds
9
Heavy atoms / rings
34 / 3
Activity summary
Kd > 100000.00000000 nM
1 activity record(s) imported
InChIKey
ZWYHDXDPZPRVGL-UHFFFAOYSA-N
SMILES
CC(C)(C)OC(=O)NCCCCCCc1ccc(-c2cn(C3CCCC(=O)NC3=O)nn2)cc1
Aliases
BDBM88591 (preferred) US20250388593, Example 150 (source_name) BDBM88591 (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:BDBM88591 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM88591 Open - 10.7270/Q2TX3M56
PubChem CID171843866 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)(C)OC(=O)NCCCCCCc1ccc(-c2cn(C3CCCC(=O)NC3=O)nn2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003933/BDB003933.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003933/BDB003933.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003933/BDB003933.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003933/BDB003933.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003933/BDB003933.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM88591 Kd >100000 nM Low DOI: 10.7270/Q2TX3M56 1