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US20250188078, Ref. PA117

E3L038895
Internal ID: BDB038895
Activity data available Local docking-ready structure
Dock with Q13619
Structure
/e3_file/ligand_db/generated/BDB038895/BDB038895.sdf
Basic Properties
Compound ID
E3L038895
Internal ID
BDB038895
Molecular formula
C25H18BrN3O4S
Molecular weight
536.407000
Exact mass
535.020139
XLogP
5.6689
TPSA
103.3600
HBA / HBD
4 / 2
Rotatable bonds
5
Heavy atoms / rings
34 / 5
Activity summary
IC50 unknown 2500.00000000 nM
2 activity record(s) imported
InChIKey
ASIKDBYRSBRVJJ-UHFFFAOYSA-N
SMILES
CN(c1ccc(-c2nc(C(=O)O)cc3c2[nH]c2cc(Br)ccc23)cc1)S(=O)(=O)c1ccccc1
Aliases
BDBM748925 (preferred) US20250188078, Ref. PA117 (source_name) BDBM748925 (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:BDBM748925 medium
; target=Streptavidin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM748925 Open - 10.7270/Q2959P4M
PubChem CID169185984 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(Br)ccc23)cc1)S(=O)(=O)c1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB038895/BDB038895.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB038895/BDB038895.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB038895/BDB038895.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB038895/BDB038895.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB038895/BDB038895.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Streptavidin
Q13619
E3 ligase component
BindingDB:BDBM748925 IC50 2500 nM Low DOI: 10.7270/Q2959P4M 1
Streptavidin
Q13619
E3 ligase component
BindingDB:BDBM748925 Kd 25400 nM Low DOI: 10.7270/Q2959P4M 1