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US20250188078, Ref. PA59

E3L038868
Internal ID: BDB038868
Activity data available Local docking-ready structure
Dock with Q13619
Structure
/e3_file/ligand_db/generated/BDB038868/BDB038868.sdf
Basic Properties
Compound ID
E3L038868
Internal ID
BDB038868
Molecular formula
C25H18N2O2
Molecular weight
378.431000
Exact mass
378.136828
XLogP
6.0567
TPSA
65.9800
HBA / HBD
2 / 2
Rotatable bonds
3
Heavy atoms / rings
29 / 5
Activity summary
IC50 unknown 25040.00000000 nM
1 activity record(s) imported
InChIKey
JZRMZRJFZNUGEH-UHFFFAOYSA-N
SMILES
Cc1ccc(-c2ccc(-c3nc(C(=O)O)cc4c3[nH]c3ccccc34)cc2)cc1
Aliases
BDBM748898 (preferred) US20250188078, Ref. PA59 (source_name) BDBM748898 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q13619 CUL4A
Cullin-4A		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM748898 medium
; target=Streptavidin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM748898 Open - 10.7270/Q2959P4M
PubChem CID176780694 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccc(-c2ccc(-c3nc(C(=O)O)cc4c3[nH]c3ccccc34)cc2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB038868/BDB038868.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB038868/BDB038868.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB038868/BDB038868.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB038868/BDB038868.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB038868/BDB038868.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Streptavidin
Q13619
E3 ligase component 		BindingDB:BDBM748898 IC50 25040 nM Low DOI: 10.7270/Q2959P4M 1