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US20250388593, Example 85

E3L003880
Internal ID: BDB003880
Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB003880/BDB003880.sdf
Basic Properties
Compound ID
E3L003880
Internal ID
BDB003880
Molecular formula
C16H18N4O2S
Molecular weight
330.413000
Exact mass
330.115047
XLogP
1.9017
TPSA
88.3200
HBA / HBD
6 / 2
Rotatable bonds
1
Heavy atoms / rings
23 / 4
Activity summary
Kd unknown 75000.00000000 nM
1 activity record(s) imported
InChIKey
BBMHHVVJWVRCNL-UHFFFAOYSA-N
SMILES
Nc1ccc2nc(N3CCC4(CCCC(=O)NC4=O)C3)sc2c1
Aliases
BDBM88485 (preferred) US20250388593, Example 85 (source_name) BDBM88485 (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:BDBM88485 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM88485 Open - 10.7270/Q2TX3M56
PubChem CID171843947 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Nc1ccc2nc(N3CCC4(CCCC(=O)NC4=O)C3)sc2c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003880/BDB003880.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003880/BDB003880.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003880/BDB003880.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003880/BDB003880.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003880/BDB003880.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM88485 Kd 75000 nM Low DOI: 10.7270/Q2TX3M56 1