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US20250388593, Example 233

E3L004085
Internal ID: BDB004085
Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB004085/BDB004085.sdf
Basic Properties
Compound ID
E3L004085
Internal ID
BDB004085
Molecular formula
C23H31N7O6
Molecular weight
501.544000
Exact mass
501.233582
XLogP
0.1738
TPSA
162.9300
HBA / HBD
10 / 3
Rotatable bonds
7
Heavy atoms / rings
36 / 4
Activity summary
Kd > 100000.00000000 nM
1 activity record(s) imported
InChIKey
RUIOYQIVFYCFRJ-UHFFFAOYSA-N
SMILES
CC(C)(C)OC(=O)NCCCNc1nccc(N2CC3(CC(=O)N(C4CCC(=O)NC4=O)C3=O)C2)n1
Aliases
BDBM95479 (preferred) US20250388593, Example 233 (source_name) BDBM95479 (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:BDBM95479 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM95479 Open - 10.7270/Q2TX3M56
PubChem CID178289697 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)(C)OC(=O)NCCCNc1nccc(N2CC3(CC(=O)N(C4CCC(=O)NC4=O)C3=O)C2)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB004085/BDB004085.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB004085/BDB004085.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB004085/BDB004085.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB004085/BDB004085.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB004085/BDB004085.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM95479 Kd >100000 nM Low DOI: 10.7270/Q2TX3M56 1