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US20250388593, Example 70

E3L003865
Internal ID: BDB003865
Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB003865/BDB003865.sdf
Basic Properties
Compound ID
E3L003865
Internal ID
BDB003865
Molecular formula
C12H14N2O2
Molecular weight
218.256000
Exact mass
218.105528
XLogP
1.1791
TPSA
72.1900
HBA / HBD
3 / 2
Rotatable bonds
1
Heavy atoms / rings
16 / 2
Activity summary
Kd > 100000.00000000 nM
1 activity record(s) imported
InChIKey
JNAWEDPNYXKVCN-UHFFFAOYSA-N
SMILES
Nc1cccc(C2CCCC(=O)NC2=O)c1
Aliases
BDBM88467 (preferred) US20250388593, Example 70 (source_name) BDBM88467 (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:BDBM88467 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM88467 Open - 10.7270/Q2TX3M56
PubChem CID171843901 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Nc1cccc(C2CCCC(=O)NC2=O)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003865/BDB003865.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003865/BDB003865.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003865/BDB003865.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003865/BDB003865.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003865/BDB003865.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component
BindingDB:BDBM88467 Kd >100000 nM Low DOI: 10.7270/Q2TX3M56 1