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US20250388593, Example 283

E3L004130
Internal ID: BDB004130
Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB004130/BDB004130.sdf
Basic Properties
Compound ID
E3L004130
Internal ID
BDB004130
Molecular formula
C23H21N3O5
Molecular weight
419.437000
Exact mass
419.148121
XLogP
2.0998
TPSA
96.0200
HBA / HBD
5 / 1
Rotatable bonds
5
Heavy atoms / rings
31 / 4
Activity summary
Kd unknown 75000.00000000 nM
1 activity record(s) imported
InChIKey
PKOKNMCPPLAELA-UHFFFAOYSA-N
SMILES
CC1(N2CC=CC(=O)NC2=O)C(=O)N(CC(=O)OCc2ccccc2)c2ccccc21
Aliases
BDBM95524 (preferred) US20250388593, Example 283 (source_name) BDBM95524 (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:BDBM95524 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM95524 Open - 10.7270/Q2TX3M56
PubChem CID171844092 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC1(N2CC=CC(=O)NC2=O)C(=O)N(CC(=O)OCc2ccccc2)c2ccccc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB004130/BDB004130.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB004130/BDB004130.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB004130/BDB004130.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB004130/BDB004130.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB004130/BDB004130.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM95524 Kd 75000 nM Low DOI: 10.7270/Q2TX3M56 1