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US20250188078, Ref. PA1-9

E3L038908
Internal ID: BDB038908
Activity data available Local docking-ready structure
Dock with Q13619
Structure
/e3_file/ligand_db/generated/BDB038908/BDB038908.sdf
Basic Properties
Compound ID
E3L038908
Internal ID
BDB038908
Molecular formula
C26H18N4O4S
Molecular weight
482.521000
Exact mass
482.104876
XLogP
4.7781
TPSA
127.1500
HBA / HBD
5 / 2
Rotatable bonds
5
Heavy atoms / rings
35 / 5
Activity summary
IC50 unknown 85.00000000 nM
1 activity record(s) imported
InChIKey
PXAGHTIUCZJSGA-UHFFFAOYSA-N
SMILES
CN(c1ccc(-c2nc(C(=O)O)cc3c2[nH]c2cc(C#N)ccc23)cc1)S(=O)(=O)c1ccccc1
Aliases
BDBM748938 (preferred) US20250188078, Ref. PA1-9 (source_name) BDBM748938 (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:BDBM748938 medium
; target=Streptavidin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM748938 Open - 10.7270/Q2959P4M
PubChem CID169186000 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(c1ccc(-c2nc(C(=O)O)cc3c2[nH]c2cc(C#N)ccc23)cc1)S(=O)(=O)c1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB038908/BDB038908.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB038908/BDB038908.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB038908/BDB038908.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB038908/BDB038908.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB038908/BDB038908.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Streptavidin
Q13619
E3 ligase component 		BindingDB:BDBM748938 IC50 85 nM High DOI: 10.7270/Q2959P4M 1