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US20250388593, Example 73

E3L003868
Internal ID: BDB003868
Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB003868/BDB003868.sdf
Basic Properties
Compound ID
E3L003868
Internal ID
BDB003868
Molecular formula
C19H21N3O4S
Molecular weight
387.461000
Exact mass
387.125277
XLogP
2.4962
TPSA
88.6000
HBA / HBD
7 / 1
Rotatable bonds
3
Heavy atoms / rings
27 / 4
Activity summary
Kd < 50000.00000000 nM
1 activity record(s) imported
InChIKey
ITTBTLNRQXLGBQ-UHFFFAOYSA-N
SMILES
CCOC(=O)c1ccc2nc(N3CCC4(CCCC(=O)NC4=O)C3)sc2c1
Aliases
BDBM88471 (preferred) US20250388593, Example 73 (source_name) BDBM88471 (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:BDBM88471 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM88471 Open - 10.7270/Q2TX3M56
PubChem CID177778587 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOC(=O)c1ccc2nc(N3CCC4(CCCC(=O)NC4=O)C3)sc2c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003868/BDB003868.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003868/BDB003868.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003868/BDB003868.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003868/BDB003868.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003868/BDB003868.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM88471 Kd <50000 nM Uncertain DOI: 10.7270/Q2TX3M56 1