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US20250188078, Ref. PA2-2

E3L038901
Internal ID: BDB038901
Activity data available Local docking-ready structure
Dock with Q13619
Structure
/e3_file/ligand_db/generated/BDB038901/BDB038901.sdf
Basic Properties
Compound ID
E3L038901
Internal ID
BDB038901
Molecular formula
C26H20FN3O5S
Molecular weight
505.527000
Exact mass
505.110770
XLogP
5.0541
TPSA
112.5900
HBA / HBD
5 / 2
Rotatable bonds
6
Heavy atoms / rings
36 / 5
Activity summary
IC50 unknown 890.00000000 nM
1 activity record(s) imported
InChIKey
DNETUGLBZYKMTR-UHFFFAOYSA-N
SMILES
COc1ccc(S(=O)(=O)N(C)c2ccc(-c3nc(C(=O)O)cc4c3[nH]c3ccc(F)cc34)cc2)cc1
Aliases
BDBM748931 (preferred) US20250188078, Ref. PA2-2 (source_name) BDBM748931 (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:BDBM748931 medium
; target=Streptavidin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM748931 Open - 10.7270/Q2959P4M
PubChem CID169185929 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(S(=O)(=O)N(C)c2ccc(-c3nc(C(=O)O)cc4c3[nH]c3ccc(F)cc34)cc2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB038901/BDB038901.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB038901/BDB038901.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB038901/BDB038901.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB038901/BDB038901.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB038901/BDB038901.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Streptavidin
Q13619
E3 ligase component 		BindingDB:BDBM748931 IC50 890 nM Moderate DOI: 10.7270/Q2959P4M 1