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US20250388593, Example 42

E3L003838
Internal ID: BDB003838
Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB003838/BDB003838.sdf
Basic Properties
Compound ID
E3L003838
Internal ID
BDB003838
Molecular formula
C16H19N3O5
Molecular weight
333.344000
Exact mass
333.132471
XLogP
1.6266
TPSA
101.7800
HBA / HBD
6 / 1
Rotatable bonds
3
Heavy atoms / rings
24 / 3
Activity summary
Kd unknown 75000.00000000 nM
1 activity record(s) imported
InChIKey
ZNVIZRYGDWLCOB-UHFFFAOYSA-N
SMILES
COc1cc([N+](=O)[O-])ccc1N1CCC2(CCCC(=O)NC2=O)C1
Aliases
BDBM88437 (preferred) US20250388593, Example 42 (source_name) BDBM88437 (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:BDBM88437 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM88437 Open - 10.7270/Q2TX3M56
PubChem CID177778539 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc([N+](=O)[O-])ccc1N1CCC2(CCCC(=O)NC2=O)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003838/BDB003838.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003838/BDB003838.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003838/BDB003838.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003838/BDB003838.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003838/BDB003838.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM88437 Kd 75000 nM Low DOI: 10.7270/Q2TX3M56 1