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US20250188078, Ref. PA24

E3L038876
Internal ID: BDB038876
Activity data available Local docking-ready structure
Dock with Q13619
Structure
/e3_file/ligand_db/generated/BDB038876/BDB038876.sdf
Basic Properties
Compound ID
E3L038876
Internal ID
BDB038876
Molecular formula
C20H14N2O4
Molecular weight
346.342000
Exact mass
346.095357
XLogP
3.8679
TPSA
92.2800
HBA / HBD
4 / 2
Rotatable bonds
3
Heavy atoms / rings
26 / 4
Activity summary
IC50 unknown 11970.00000000 nM
1 activity record(s) imported
InChIKey
AXIJYWDQCXDOFJ-UHFFFAOYSA-N
SMILES
COC(=O)c1cccc(-c2nc(C(=O)O)cc3c2[nH]c2ccccc23)c1
Aliases
BDBM748906 (preferred) US20250188078, Ref. PA24 (source_name) BDBM748906 (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:BDBM748906 medium
; target=Streptavidin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM748906 Open - 10.7270/Q2959P4M
PubChem CID176780690 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC(=O)c1cccc(-c2nc(C(=O)O)cc3c2[nH]c2ccccc23)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB038876/BDB038876.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB038876/BDB038876.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB038876/BDB038876.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB038876/BDB038876.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB038876/BDB038876.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Streptavidin
Q13619
E3 ligase component
BindingDB:BDBM748906 IC50 11970 nM Low DOI: 10.7270/Q2959P4M 1