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US20250188078, Ref. PA66

E3L038871
Internal ID: BDB038871
Activity data available Local docking-ready structure
Dock with Q13619
Structure
/e3_file/ligand_db/generated/BDB038871/BDB038871.sdf
Basic Properties
Compound ID
E3L038871
Internal ID
BDB038871
Molecular formula
C25H18N2O2S
Molecular weight
410.498000
Exact mass
410.108899
XLogP
6.3736
TPSA
65.9800
HBA / HBD
3 / 2
Rotatable bonds
5
Heavy atoms / rings
30 / 5
Activity summary
IC50 unknown 5990.00000000 nM
2 activity record(s) imported
InChIKey
TYPBMAWFRKRERS-UHFFFAOYSA-N
SMILES
O=C(O)c1cc2c([nH]c3ccccc32)c(-c2ccc(SCc3ccccc3)cc2)n1
Aliases
BDBM748901 (preferred) US20250188078, Ref. PA66 (source_name) BDBM748901 (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:BDBM748901 medium
; target=Streptavidin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM748901 Open - 10.7270/Q2959P4M
PubChem CID169186015 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(-c2ccc(SCc3ccccc3)cc2)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB038871/BDB038871.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB038871/BDB038871.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB038871/BDB038871.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB038871/BDB038871.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB038871/BDB038871.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Streptavidin
Q13619
E3 ligase component
BindingDB:BDBM748901 IC50 5990 nM Low DOI: 10.7270/Q2959P4M 1
Streptavidin
Q13619
E3 ligase component
BindingDB:BDBM748901 Kd 59600 nM Low DOI: 10.7270/Q2959P4M 1