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US20250188078, Ref. PA63

E3L038881
Internal ID: BDB038881
Activity data available Local docking-ready structure
Dock with Q13619
Structure
/e3_file/ligand_db/generated/BDB038881/BDB038881.sdf
Basic Properties
Compound ID
E3L038881
Internal ID
BDB038881
Molecular formula
C24H20N2O4
Molecular weight
400.434000
Exact mass
400.142307
XLogP
4.0958
TPSA
84.4400
HBA / HBD
4 / 2
Rotatable bonds
6
Heavy atoms / rings
30 / 4
Activity summary
IC50 unknown 5050.00000000 nM
1 activity record(s) imported
InChIKey
WGXGKWFMYZTHRS-UHFFFAOYSA-N
SMILES
COCCOCC#Cc1ccc(-c2nc(C(=O)O)cc3c2[nH]c2ccccc23)cc1
Aliases
BDBM748911 (preferred) US20250188078, Ref. PA63 (source_name) BDBM748911 (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:BDBM748911 medium
; target=Streptavidin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM748911 Open - 10.7270/Q2959P4M
PubChem CID176780710 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COCCOCC#Cc1ccc(-c2nc(C(=O)O)cc3c2[nH]c2ccccc23)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB038881/BDB038881.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB038881/BDB038881.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB038881/BDB038881.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB038881/BDB038881.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB038881/BDB038881.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Streptavidin
Q13619
E3 ligase component
BindingDB:BDBM748911 IC50 5050 nM Low DOI: 10.7270/Q2959P4M 1