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US20250188078, Ref. PA73

E3L038887
Internal ID: BDB038887
Activity data available Local docking-ready structure
Dock with Q13619
Structure
/e3_file/ligand_db/generated/BDB038887/BDB038887.sdf
Basic Properties
Compound ID
E3L038887
Internal ID
BDB038887
Molecular formula
C19H14N2O5S
Molecular weight
382.397000
Exact mass
382.062343
XLogP
3.1904
TPSA
120.3500
HBA / HBD
5 / 3
Rotatable bonds
3
Heavy atoms / rings
27 / 4
Activity summary
IC50 unknown 730.00000000 nM
2 activity record(s) imported
InChIKey
HJKYBJRNVJGWNP-UHFFFAOYSA-N
SMILES
CS(=O)(=O)c1ccc(-c2nc(C(=O)O)cc3c2[nH]c2ccc(O)cc23)cc1
Aliases
BDBM748917 (preferred) US20250188078, Ref. PA73 (source_name) BDBM748917 (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:BDBM748917 medium
; target=Streptavidin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM748917 Open - 10.7270/Q2959P4M
PubChem CID176780691 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CS(=O)(=O)c1ccc(-c2nc(C(=O)O)cc3c2[nH]c2ccc(O)cc23)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB038887/BDB038887.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB038887/BDB038887.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB038887/BDB038887.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB038887/BDB038887.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB038887/BDB038887.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Streptavidin
Q13619
E3 ligase component
BindingDB:BDBM748917 IC50 730 nM Moderate DOI: 10.7270/Q2959P4M 1
Streptavidin
Q13619
E3 ligase component
BindingDB:BDBM748917 Kd 7340 nM Low DOI: 10.7270/Q2959P4M 1