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US20250388593, Example 178

E3L003952
Internal ID: BDB003952
Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB003952/BDB003952.sdf
Basic Properties
Compound ID
E3L003952
Internal ID
BDB003952
Molecular formula
C19H24N4O3
Molecular weight
356.426000
Exact mass
356.184841
XLogP
1.1937
TPSA
92.2600
HBA / HBD
6 / 1
Rotatable bonds
2
Heavy atoms / rings
26 / 4
Activity summary
Kd < 50000.00000000 nM
1 activity record(s) imported
InChIKey
TVZALIOMMQIYHM-UHFFFAOYSA-N
SMILES
CC(=O)C1CCc2nc(N3CCC4(CCCC(=O)NC4=O)C3)ncc2C1
Aliases
BDBM88611 (preferred) US20250388593, Example 178 (source_name) BDBM88611 (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:BDBM88611 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM88611 Open - 10.7270/Q2TX3M56
PubChem CID178289688 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)C1CCc2nc(N3CCC4(CCCC(=O)NC4=O)C3)ncc2C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003952/BDB003952.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003952/BDB003952.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003952/BDB003952.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003952/BDB003952.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003952/BDB003952.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM88611 Kd <50000 nM Uncertain DOI: 10.7270/Q2TX3M56 1