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US20250388593, Example 238

E3L004090
Internal ID: BDB004090
Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB004090/BDB004090.sdf
Basic Properties
Compound ID
E3L004090
Internal ID
BDB004090
Molecular formula
C19H18N4O5S
Molecular weight
414.443000
Exact mass
414.099791
XLogP
0.6754
TPSA
108.9100
HBA / HBD
8 / 1
Rotatable bonds
3
Heavy atoms / rings
29 / 5
Activity summary
Kd < 50000.00000000 nM
1 activity record(s) imported
InChIKey
NPDBLLBHCKUWAF-UHFFFAOYSA-N
SMILES
COc1ccc2nc(N3CC4(CC(=O)N(C5CCC(=O)NC5=O)C4=O)C3)sc2c1
Aliases
BDBM95484 (preferred) US20250388593, Example 238 (source_name) BDBM95484 (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:BDBM95484 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM95484 Open - 10.7270/Q2TX3M56
PubChem CID175638832 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc2nc(N3CC4(CC(=O)N(C5CCC(=O)NC5=O)C4=O)C3)sc2c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB004090/BDB004090.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB004090/BDB004090.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB004090/BDB004090.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB004090/BDB004090.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB004090/BDB004090.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM95484 Kd <50000 nM Uncertain DOI: 10.7270/Q2TX3M56 1