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US20250388593, Example 298

E3L004139
Internal ID: BDB004139
Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB004139/BDB004139.sdf
Basic Properties
Compound ID
E3L004139
Internal ID
BDB004139
Molecular formula
C22H32N2O4
Molecular weight
388.508000
Exact mass
388.236208
XLogP
3.9109
TPSA
84.5000
HBA / HBD
5 / 2
Rotatable bonds
8
Heavy atoms / rings
28 / 2
Activity summary
Kd > 100000.00000000 nM
1 activity record(s) imported
InChIKey
LYDZPZTVVXPIDS-UHFFFAOYSA-N
SMILES
CC(C)(C)OC(=O)CCCCCNc1cccc(C2CCCC(=O)NC2=O)c1
Aliases
BDBM95533 (preferred) US20250388593, Example 298 (source_name) BDBM95533 (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:BDBM95533 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM95533 Open - 10.7270/Q2TX3M56
PubChem CID175638791 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)(C)OC(=O)CCCCCNc1cccc(C2CCCC(=O)NC2=O)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB004139/BDB004139.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB004139/BDB004139.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB004139/BDB004139.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB004139/BDB004139.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB004139/BDB004139.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM95533 Kd >100000 nM Low DOI: 10.7270/Q2TX3M56 1