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US20250388593, Example 136

E3L003921
Internal ID: BDB003921
Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB003921/BDB003921.sdf
Basic Properties
Compound ID
E3L003921
Internal ID
BDB003921
Molecular formula
C20H23N3O4
Molecular weight
369.421000
Exact mass
369.168856
XLogP
2.7590
TPSA
90.2900
HBA / HBD
5 / 1
Rotatable bonds
3
Heavy atoms / rings
27 / 3
Activity summary
Kd unknown 75000.00000000 nM
1 activity record(s) imported
InChIKey
VDZUYXGWEODYRC-VAWYXSNFSA-N
SMILES
CC(C)(C)OC(=O)/C=C/c1nn(C2CCCC(=O)NC2=O)c2ccccc12
Aliases
BDBM88578 (preferred) US20250388593, Example 136 (source_name) BDBM88578 (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:BDBM88578 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM88578 Open - 10.7270/Q2TX3M56
PubChem CID178289683 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)(C)OC(=O)/C=C/c1nn(C2CCCC(=O)NC2=O)c2ccccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003921/BDB003921.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003921/BDB003921.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003921/BDB003921.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003921/BDB003921.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003921/BDB003921.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM88578 Kd 75000 nM Low DOI: 10.7270/Q2TX3M56 1