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US20250188078, Ref. PA36

E3L038859
Internal ID: BDB038859
Activity data available Local docking-ready structure
Dock with Q13619
Structure
/e3_file/ligand_db/generated/BDB038859/BDB038859.sdf
Basic Properties
Compound ID
E3L038859
Internal ID
BDB038859
Molecular formula
C18H11N3O4
Molecular weight
333.303000
Exact mass
333.074956
XLogP
3.9895
TPSA
109.1200
HBA / HBD
4 / 2
Rotatable bonds
3
Heavy atoms / rings
25 / 4
Activity summary
IC50 unknown 7100.00000000 nM
1 activity record(s) imported
InChIKey
RWVHHXGWGRYECH-UHFFFAOYSA-N
SMILES
O=C(O)c1cc2c([nH]c3ccccc32)c(-c2cccc([N+](=O)[O-])c2)n1
Aliases
BDBM748889 (preferred) US20250188078, Ref. PA36 (source_name) BDBM748889 (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:BDBM748889 medium
; target=Streptavidin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM748889 Open - 10.7270/Q2959P4M
PubChem CID176780711 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(O)c1cc2c([nH]c3ccccc32)c(-c2cccc([N+](=O)[O-])c2)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB038859/BDB038859.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB038859/BDB038859.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB038859/BDB038859.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB038859/BDB038859.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB038859/BDB038859.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Streptavidin
Q13619
E3 ligase component
BindingDB:BDBM748889 IC50 7100 nM Low DOI: 10.7270/Q2959P4M 1