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US20250388593, Example 229

E3L004081
Internal ID: BDB004081
Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB004081/BDB004081.sdf
Basic Properties
Compound ID
E3L004081
Internal ID
BDB004081
Molecular formula
C21H31N3O6
Molecular weight
421.494000
Exact mass
421.221286
XLogP
0.7546
TPSA
113.0900
HBA / HBD
7 / 1
Rotatable bonds
7
Heavy atoms / rings
30 / 3
Activity summary
Kd > 100000.00000000 nM
1 activity record(s) imported
InChIKey
DUCBXEHTNWZZPZ-UHFFFAOYSA-N
SMILES
CC(C)(C)OC(=O)CCCCCN1CC2(CC(=O)N(C3CCC(=O)NC3=O)C2=O)C1
Aliases
BDBM95475 (preferred) US20250388593, Example 229 (source_name) BDBM95475 (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:BDBM95475 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM95475 Open - 10.7270/Q2TX3M56
PubChem CID175638925 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)(C)OC(=O)CCCCCN1CC2(CC(=O)N(C3CCC(=O)NC3=O)C2=O)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB004081/BDB004081.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB004081/BDB004081.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB004081/BDB004081.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB004081/BDB004081.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB004081/BDB004081.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM95475 Kd >100000 nM Low DOI: 10.7270/Q2TX3M56 1