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US20250188078, Ref. PA70

E3L038882
Internal ID: BDB038882
Activity data available Local docking-ready structure
Dock with Q13619
Structure
/e3_file/ligand_db/generated/BDB038882/BDB038882.sdf
Basic Properties
Compound ID
E3L038882
Internal ID
BDB038882
Molecular formula
C18H13N3O4S
Molecular weight
367.386000
Exact mass
367.062677
XLogP
2.8798
TPSA
113.0100
HBA / HBD
5 / 2
Rotatable bonds
3
Heavy atoms / rings
26 / 4
Activity summary
IC50 unknown 9040.00000000 nM
1 activity record(s) imported
InChIKey
VNBIJOCGAPTNIR-UHFFFAOYSA-N
SMILES
CS(=O)(=O)c1ccc(-c2nc(C(=O)O)nc3c2[nH]c2ccccc23)cc1
Aliases
BDBM748912 (preferred) US20250188078, Ref. PA70 (source_name) BDBM748912 (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:BDBM748912 medium
; target=Streptavidin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM748912 Open - 10.7270/Q2959P4M
PubChem CID169185923 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)nc3c2[nH]c2ccccc23)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB038882/BDB038882.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB038882/BDB038882.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB038882/BDB038882.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB038882/BDB038882.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB038882/BDB038882.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Streptavidin
Q13619
E3 ligase component 		BindingDB:BDBM748912 IC50 9040 nM Low DOI: 10.7270/Q2959P4M 1