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US20250388593, Example 189

E3L003962
Internal ID: BDB003962
Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB003962/BDB003962.sdf
Basic Properties
Compound ID
E3L003962
Internal ID
BDB003962
Molecular formula
C17H19N3O3S
Molecular weight
345.424000
Exact mass
345.114712
XLogP
2.3281
TPSA
71.5300
HBA / HBD
6 / 1
Rotatable bonds
2
Heavy atoms / rings
24 / 4
Activity summary
Kd > 100000.00000000 nM
1 activity record(s) imported
InChIKey
ADQAQIADMURXSX-UHFFFAOYSA-N
SMILES
COc1cccc2sc(N3CCC4(CCCC(=O)NC4=O)C3)nc12
Aliases
BDBM88621 (preferred) US20250388593, Example 189 (source_name) BDBM88621 (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:BDBM88621 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM88621 Open - 10.7270/Q2TX3M56
PubChem CID177778484 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cccc2sc(N3CCC4(CCCC(=O)NC4=O)C3)nc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003962/BDB003962.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003962/BDB003962.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003962/BDB003962.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003962/BDB003962.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003962/BDB003962.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM88621 Kd >100000 nM Low DOI: 10.7270/Q2TX3M56 1