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US20250388593, Example 116

E3L003905
Internal ID: BDB003905
Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB003905/BDB003905.sdf
Basic Properties
Compound ID
E3L003905
Internal ID
BDB003905
Molecular formula
C12H10N4O4S
Molecular weight
306.303000
Exact mass
306.042276
XLogP
2.0409
TPSA
105.4400
HBA / HBD
6 / 1
Rotatable bonds
2
Heavy atoms / rings
21 / 3
Activity summary
Kd < 50000.00000000 nM
1 activity record(s) imported
InChIKey
ZKAOLONZNKSZGF-UHFFFAOYSA-N
SMILES
O=C1CCCN(c2nc3ccc([N+](=O)[O-])cc3s2)C(=O)N1
Aliases
BDBM88520 (preferred) US20250388593, Example 116 (source_name) BDBM88520 (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:BDBM88520 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM88520 Open - 10.7270/Q2TX3M56
PubChem CID171843982 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1CCCN(c2nc3ccc([N+](=O)[O-])cc3s2)C(=O)N1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003905/BDB003905.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003905/BDB003905.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003905/BDB003905.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003905/BDB003905.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003905/BDB003905.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM88520 Kd <50000 nM Uncertain DOI: 10.7270/Q2TX3M56 1