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US20250188078, Ref. PA50

E3L038878
Internal ID: BDB038878
Activity data available Local docking-ready structure
Dock with Q13619
Structure
/e3_file/ligand_db/generated/BDB038878/BDB038878.sdf
Basic Properties
Compound ID
E3L038878
Internal ID
BDB038878
Molecular formula
C20H17N3O4S
Molecular weight
395.440000
Exact mass
395.093977
XLogP
3.3316
TPSA
103.3600
HBA / HBD
4 / 2
Rotatable bonds
4
Heavy atoms / rings
28 / 4
Activity summary
IC50 unknown 810.00000000 nM
1 activity record(s) imported
InChIKey
LVFHIFROFWNSHS-UHFFFAOYSA-N
SMILES
CN(C)S(=O)(=O)c1ccc(-c2nc(C(=O)O)cc3c2[nH]c2ccccc23)cc1
Aliases
BDBM748908 (preferred) US20250188078, Ref. PA50 (source_name) BDBM748908 (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:BDBM748908 medium
; target=Streptavidin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM748908 Open - 10.7270/Q2959P4M
PubChem CID169185931 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(C)S(=O)(=O)c1ccc(-c2nc(C(=O)O)cc3c2[nH]c2ccccc23)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB038878/BDB038878.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB038878/BDB038878.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB038878/BDB038878.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB038878/BDB038878.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB038878/BDB038878.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Streptavidin
Q13619
E3 ligase component 		BindingDB:BDBM748908 IC50 810 nM Moderate DOI: 10.7270/Q2959P4M 1