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US20250188078, Ref. PA74

E3L038889
Internal ID: BDB038889
Activity data available Local docking-ready structure
Dock with Q13619
Structure
/e3_file/ligand_db/generated/BDB038889/BDB038889.sdf
Basic Properties
Compound ID
E3L038889
Internal ID
BDB038889
Molecular formula
C20H16N2O5S
Molecular weight
396.424000
Exact mass
396.077993
XLogP
3.4934
TPSA
109.3500
HBA / HBD
5 / 2
Rotatable bonds
4
Heavy atoms / rings
28 / 4
Activity summary
IC50 unknown 1830.00000000 nM
1 activity record(s) imported
InChIKey
VLBNGXYLOHHLSG-UHFFFAOYSA-N
SMILES
COc1ccc2[nH]c3c(-c4ccc(S(C)(=O)=O)cc4)nc(C(=O)O)cc3c2c1
Aliases
BDBM748919 (preferred) US20250188078, Ref. PA74 (source_name) BDBM748919 (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:BDBM748919 medium
; target=Streptavidin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM748919 Open - 10.7270/Q2959P4M
PubChem CID176780718 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc2[nH]c3c(-c4ccc(S(C)(=O)=O)cc4)nc(C(=O)O)cc3c2c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB038889/BDB038889.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB038889/BDB038889.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB038889/BDB038889.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB038889/BDB038889.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB038889/BDB038889.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Streptavidin
Q13619
E3 ligase component
BindingDB:BDBM748919 IC50 1830 nM Low DOI: 10.7270/Q2959P4M 1