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US20250388593, Example 287

E3L004131
Internal ID: BDB004131
Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB004131/BDB004131.sdf
Basic Properties
Compound ID
E3L004131
Internal ID
BDB004131
Molecular formula
C20H22N4O4
Molecular weight
382.420000
Exact mass
382.164105
XLogP
2.8882
TPSA
93.5300
HBA / HBD
5 / 1
Rotatable bonds
3
Heavy atoms / rings
28 / 3
Activity summary
Kd < 50000.00000000 nM
1 activity record(s) imported
InChIKey
PSEHPWMLVKECDN-CSKARUKUSA-N
SMILES
Cn1nc(N2C=CCC(=O)NC2=O)c2ccc(/C=C/C(=O)OC(C)(C)C)cc21
Aliases
BDBM95525 (preferred) US20250388593, Example 287 (source_name) BDBM95525 (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:BDBM95525 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM95525 Open - 10.7270/Q2TX3M56
PubChem CID177903206 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1nc(N2C=CCC(=O)NC2=O)c2ccc(/C=C/C(=O)OC(C)(C)C)cc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB004131/BDB004131.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB004131/BDB004131.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB004131/BDB004131.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB004131/BDB004131.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB004131/BDB004131.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM95525 Kd <50000 nM Uncertain DOI: 10.7270/Q2TX3M56 1