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US20250188078, Ref. PA77

E3L038885
Internal ID: BDB038885
Activity data available Local docking-ready structure
Dock with Q13619
Structure
/e3_file/ligand_db/generated/BDB038885/BDB038885.sdf
Basic Properties
Compound ID
E3L038885
Internal ID
BDB038885
Molecular formula
C24H17N3O4S
Molecular weight
443.484000
Exact mass
443.093977
XLogP
4.8821
TPSA
112.1500
HBA / HBD
4 / 3
Rotatable bonds
5
Heavy atoms / rings
32 / 5
Activity summary
IC50 unknown 1520.00000000 nM
1 activity record(s) imported
InChIKey
QFZFJOSABAIWGS-UHFFFAOYSA-N
SMILES
O=C(O)c1cc2c([nH]c3ccccc32)c(-c2ccc(NS(=O)(=O)c3ccccc3)cc2)n1
Aliases
BDBM748915 (preferred) US20250188078, Ref. PA77 (source_name) BDBM748915 (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:BDBM748915 medium
; target=Streptavidin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM748915 Open - 10.7270/Q2959P4M
PubChem CID169185990 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(O)c1cc2c([nH]c3ccccc32)c(-c2ccc(NS(=O)(=O)c3ccccc3)cc2)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB038885/BDB038885.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB038885/BDB038885.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB038885/BDB038885.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB038885/BDB038885.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB038885/BDB038885.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Streptavidin
Q13619
E3 ligase component 		BindingDB:BDBM748915 IC50 1520 nM Low DOI: 10.7270/Q2959P4M 1