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US20250388593, Example 224

E3L004078
Internal ID: BDB004078
Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB004078/BDB004078.sdf
Basic Properties
Compound ID
E3L004078
Internal ID
BDB004078
Molecular formula
C21H26N2O5
Molecular weight
386.448000
Exact mass
386.184172
XLogP
2.5818
TPSA
92.7800
HBA / HBD
5 / 1
Rotatable bonds
2
Heavy atoms / rings
28 / 3
Activity summary
Kd > 100000.00000000 nM
1 activity record(s) imported
InChIKey
ONWGEIMUOXTXBN-NRFANRHFSA-N
SMILES
CC(C)(C)OC(=O)c1ccc(N2CC[C@@]3(CCCC(=O)NC3=O)CC2=O)cc1
Aliases
BDBM95472 (preferred) US20250388593, Example 224 (source_name) BDBM95472 (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:BDBM95472 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM95472 Open - 10.7270/Q2TX3M56
PubChem CID175638735 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)(C)OC(=O)c1ccc(N2CC[C@@]3(CCCC(=O)NC3=O)CC2=O)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB004078/BDB004078.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB004078/BDB004078.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB004078/BDB004078.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB004078/BDB004078.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB004078/BDB004078.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM95472 Kd >100000 nM Low DOI: 10.7270/Q2TX3M56 1