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US20250388593, Example 274

E3L004122
Internal ID: BDB004122
Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB004122/BDB004122.sdf
Basic Properties
Compound ID
E3L004122
Internal ID
BDB004122
Molecular formula
C14H15N3O6
Molecular weight
321.289000
Exact mass
321.096085
XLogP
0.4932
TPSA
118.8500
HBA / HBD
6 / 1
Rotatable bonds
2
Heavy atoms / rings
23 / 3
Activity summary
Kd > 100000.00000000 nM
1 activity record(s) imported
InChIKey
KPSOMMQHIQZZIO-UHFFFAOYSA-N
SMILES
O=C1CCCC(N2C(=O)OCC3=C2C=CC([N+](=O)[O-])C3)C(=O)N1
Aliases
BDBM95516 (preferred) US20250388593, Example 274 (source_name) BDBM95516 (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:BDBM95516 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM95516 Open - 10.7270/Q2TX3M56
PubChem CID178289700 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1CCCC(N2C(=O)OCC3=C2C=CC([N+](=O)[O-])C3)C(=O)N1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB004122/BDB004122.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB004122/BDB004122.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB004122/BDB004122.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB004122/BDB004122.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB004122/BDB004122.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM95516 Kd >100000 nM Low DOI: 10.7270/Q2TX3M56 1