< Back to small molecule database

US20250388593, Example 83

E3L003878
Internal ID: BDB003878
Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB003878/BDB003878.sdf
Basic Properties
Compound ID
E3L003878
Internal ID
BDB003878
Molecular formula
C15H16FN3O4
Molecular weight
321.308000
Exact mass
321.112484
XLogP
1.7571
TPSA
92.5500
HBA / HBD
5 / 1
Rotatable bonds
2
Heavy atoms / rings
23 / 3
Activity summary
Kd < 50000.00000000 nM
1 activity record(s) imported
InChIKey
VFFVSZIGWDYRDB-UHFFFAOYSA-N
SMILES
O=C1CCCC2(CCN(c3ccc([N+](=O)[O-])cc3F)C2)C(=O)N1
Aliases
BDBM88482 (preferred) US20250388593, Example 83 (source_name) BDBM88482 (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:BDBM88482 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM88482 Open - 10.7270/Q2TX3M56
PubChem CID177778601 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1CCCC2(CCN(c3ccc([N+](=O)[O-])cc3F)C2)C(=O)N1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003878/BDB003878.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003878/BDB003878.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003878/BDB003878.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003878/BDB003878.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003878/BDB003878.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM88482 Kd <50000 nM Uncertain DOI: 10.7270/Q2TX3M56 1