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US20250188078, Ref. PA55

E3L038891
Internal ID: BDB038891
Activity data available Local docking-ready structure
Dock with Q13619
Structure
/e3_file/ligand_db/generated/BDB038891/BDB038891.sdf
Basic Properties
Compound ID
E3L038891
Internal ID
BDB038891
Molecular formula
C20H17N3O5S2
Molecular weight
443.506000
Exact mass
443.060963
XLogP
2.4760
TPSA
126.0600
HBA / HBD
6 / 2
Rotatable bonds
4
Heavy atoms / rings
30 / 4
Activity summary
IC50 unknown 11100.00000000 nM
1 activity record(s) imported
InChIKey
JZHAWPNPBRNIRC-UHFFFAOYSA-N
SMILES
CS(=O)(=O)NC(=O)c1cc2c([nH]c3ccccc32)c(-c2ccc(S(C)(=O)=O)cc2)n1
Aliases
BDBM748921 (preferred) US20250188078, Ref. PA55 (source_name) BDBM748921 (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:BDBM748921 medium
; target=Streptavidin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM748921 Open - 10.7270/Q2959P4M
PubChem CID176780688 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CS(=O)(=O)NC(=O)c1cc2c([nH]c3ccccc32)c(-c2ccc(S(C)(=O)=O)cc2)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB038891/BDB038891.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB038891/BDB038891.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB038891/BDB038891.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB038891/BDB038891.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB038891/BDB038891.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Streptavidin
Q13619
E3 ligase component 		BindingDB:BDBM748921 IC50 11100 nM Low DOI: 10.7270/Q2959P4M 1