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US20250388593, Example 290

E3L004134
Internal ID: BDB004134
Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB004134/BDB004134.sdf
Basic Properties
Compound ID
E3L004134
Internal ID
BDB004134
Molecular formula
C23H27N3O5
Molecular weight
425.485000
Exact mass
425.195071
XLogP
2.7689
TPSA
96.0200
HBA / HBD
5 / 1
Rotatable bonds
4
Heavy atoms / rings
31 / 3
Activity summary
Kd > 100000.00000000 nM
1 activity record(s) imported
InChIKey
VJWPRJLERPFZHI-HZOVXUMNSA-N
SMILES
CN1C(=O)[C@H](N2C=CCC(=O)NC2=O)C[C@H]1c1ccc(/C=C/C(=O)OC(C)(C)C)cc1
Aliases
BDBM95528 (preferred) US20250388593, Example 290 (source_name) BDBM95528 (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:BDBM95528 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM95528 Open - 10.7270/Q2TX3M56
PubChem CID177903191 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN1C(=O)[C@H](N2C=CCC(=O)NC2=O)C[C@H]1c1ccc(/C=C/C(=O)OC(C)(C)C)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB004134/BDB004134.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB004134/BDB004134.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB004134/BDB004134.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB004134/BDB004134.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB004134/BDB004134.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM95528 Kd >100000 nM Low DOI: 10.7270/Q2TX3M56 1