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US20250188078, Ref. PA61

E3L038870
Internal ID: BDB038870
Activity data available Local docking-ready structure
Dock with Q13619
Structure
/e3_file/ligand_db/generated/BDB038870/BDB038870.sdf
Basic Properties
Compound ID
E3L038870
Internal ID
BDB038870
Molecular formula
C25H18N2O4S
Molecular weight
442.496000
Exact mass
442.098728
XLogP
5.1518
TPSA
100.1200
HBA / HBD
4 / 2
Rotatable bonds
4
Heavy atoms / rings
32 / 5
Activity summary
IC50 unknown 3860.00000000 nM
1 activity record(s) imported
InChIKey
VLXYDGVLMHOBKZ-UHFFFAOYSA-N
SMILES
CS(=O)(=O)c1ccc(-c2ccc(-c3nc(C(=O)O)cc4c3[nH]c3ccccc34)cc2)cc1
Aliases
BDBM748900 (preferred) US20250188078, Ref. PA61 (source_name) BDBM748900 (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:BDBM748900 medium
; target=Streptavidin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM748900 Open - 10.7270/Q2959P4M
PubChem CID176780707 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CS(=O)(=O)c1ccc(-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/BDB038870/BDB038870.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB038870/BDB038870.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB038870/BDB038870.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB038870/BDB038870.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB038870/BDB038870.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Streptavidin
Q13619
E3 ligase component 		BindingDB:BDBM748900 IC50 3860 nM Low DOI: 10.7270/Q2959P4M 1