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US20250289799, Example 68

E3L041107
Internal ID: BDB041107
Activity data available Local docking-ready structure
Dock with Q8TAF3
Structure
/e3_file/ligand_db/generated/BDB041107/BDB041107.sdf
Basic Properties
Compound ID
E3L041107
Internal ID
BDB041107
Molecular formula
C25H31N3O3
Molecular weight
421.541000
Exact mass
421.236542
XLogP
5.3030
TPSA
65.5000
HBA / HBD
6 / 1
Rotatable bonds
11
Heavy atoms / rings
31 / 3
Activity summary
IC50 unknown 3.20000000 nM
1 activity record(s) imported
InChIKey
KMRFRQIVZPNTCB-UHFFFAOYSA-N
SMILES
CCOCCOc1ccc(CNc2nc(-c3ccccc3C(C)C)ncc2OC)cc1
Aliases
BDBM771908 (preferred) US20250289799, Example 68 (source_name) BDBM771908 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q8TAF3 WDR48;KIAA1449;UAF1
WD repeat-containing protein 48		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM771908 medium
; target=Ubiquitin carboxyl-terminal hydrolase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM771908 Open - 10.7270/Q2KS6X99
PubChem CID176244273 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOCCOc1ccc(CNc2nc(-c3ccccc3C(C)C)ncc2OC)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB041107/BDB041107.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB041107/BDB041107.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB041107/BDB041107.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB041107/BDB041107.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB041107/BDB041107.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Ubiquitin carboxyl-terminal hydrolase 1
Q8TAF3
E3 ligase component 		BindingDB:BDBM771908 IC50 3.2 nM Very high DOI: 10.7270/Q2KS6X99 1