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US20250188078, Ref. PA14

E3L038851
Internal ID: BDB038851
Activity data available Local docking-ready structure
Dock with Q13619
Structure
/e3_file/ligand_db/generated/BDB038851/BDB038851.sdf
Basic Properties
Compound ID
E3L038851
Internal ID
BDB038851
Molecular formula
C19H13N3O4
Molecular weight
347.330000
Exact mass
347.090606
XLogP
3.9999
TPSA
98.2600
HBA / HBD
4 / 1
Rotatable bonds
3
Heavy atoms / rings
26 / 4
Activity summary
IC50 unknown 32200.00000000 nM
1 activity record(s) imported
InChIKey
HBMIPUBAPWYEFU-UHFFFAOYSA-N
SMILES
Cn1c2ccccc2c2cc(C(=O)O)nc(-c3ccc([N+](=O)[O-])cc3)c21
Aliases
BDBM748881 (preferred) US20250188078, Ref. PA14 (source_name) BDBM748881 (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:BDBM748881 medium
; target=Streptavidin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM748881 Open - 10.7270/Q2959P4M
PubChem CID169185968 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1c2ccccc2c2cc(C(=O)O)nc(-c3ccc([N+](=O)[O-])cc3)c21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB038851/BDB038851.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB038851/BDB038851.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB038851/BDB038851.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB038851/BDB038851.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB038851/BDB038851.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Streptavidin
Q13619
E3 ligase component
BindingDB:BDBM748881 IC50 32200 nM Low DOI: 10.7270/Q2959P4M 1