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US20250188078, Ref. PA1-11

E3L038912
Internal ID: BDB038912
Activity data available Local docking-ready structure
Dock with Q13619
Structure
/e3_file/ligand_db/generated/BDB038912/BDB038912.sdf
Basic Properties
Compound ID
E3L038912
Internal ID
BDB038912
Molecular formula
C25H17FN2O3
Molecular weight
412.420000
Exact mass
412.122321
XLogP
5.7994
TPSA
75.2100
HBA / HBD
3 / 2
Rotatable bonds
5
Heavy atoms / rings
31 / 5
Activity summary
IC50 unknown 5840.00000000 nM
1 activity record(s) imported
InChIKey
JJYCESJZTMBKQF-UHFFFAOYSA-N
SMILES
O=C(O)c1cc2c([nH]c3cc(F)ccc32)c(-c2ccc(OCc3ccccc3)cc2)n1
Aliases
BDBM748942 (preferred) US20250188078, Ref. PA1-11 (source_name) BDBM748942 (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:BDBM748942 medium
; target=Streptavidin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM748942 Open - 10.7270/Q2959P4M
PubChem CID169185996 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(O)c1cc2c([nH]c3cc(F)ccc32)c(-c2ccc(OCc3ccccc3)cc2)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB038912/BDB038912.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB038912/BDB038912.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB038912/BDB038912.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB038912/BDB038912.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB038912/BDB038912.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Streptavidin
Q13619
E3 ligase component 		BindingDB:BDBM748942 IC50 5840 nM Low DOI: 10.7270/Q2959P4M 1