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US20250388593, Example 72

E3L003867
Internal ID: BDB003867
Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB003867/BDB003867.sdf
Basic Properties
Compound ID
E3L003867
Internal ID
BDB003867
Molecular formula
C16H16N4O4S
Molecular weight
360.395000
Exact mass
360.089226
XLogP
2.2277
TPSA
105.4400
HBA / HBD
7 / 1
Rotatable bonds
2
Heavy atoms / rings
25 / 4
Activity summary
Kd < 50000.00000000 nM
1 activity record(s) imported
InChIKey
IKUMBYXJMQLYNB-UHFFFAOYSA-N
SMILES
O=C1CCCC2(CCN(c3nc4ccc([N+](=O)[O-])cc4s3)C2)C(=O)N1
Aliases
BDBM88469 (preferred) US20250388593, Example 72 (source_name) BDBM88469 (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:BDBM88469 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM88469 Open - 10.7270/Q2TX3M56
PubChem CID171843911 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1CCCC2(CCN(c3nc4ccc([N+](=O)[O-])cc4s3)C2)C(=O)N1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003867/BDB003867.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003867/BDB003867.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003867/BDB003867.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003867/BDB003867.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003867/BDB003867.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM88469 Kd <50000 nM Uncertain DOI: 10.7270/Q2TX3M56 1