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US20250289799, Example 19

E3L041078
Internal ID: BDB041078
Activity data available Local docking-ready structure
Dock with Q8TAF3
Structure
/e3_file/ligand_db/generated/BDB041078/BDB041078.sdf
Basic Properties
Compound ID
E3L041078
Internal ID
BDB041078
Molecular formula
C26H26N6O2
Molecular weight
454.534000
Exact mass
454.211724
XLogP
4.5266
TPSA
86.1500
HBA / HBD
8 / 0
Rotatable bonds
8
Heavy atoms / rings
34 / 5
Activity summary
IC50 unknown 24.00000000 nM
1 activity record(s) imported
InChIKey
WGDBKIUOGJGZRP-UHFFFAOYSA-N
SMILES
COc1cnc(-c2c(OC)ncnc2C2CC2)nc1N(C)Cc1ccc(-c2ccccn2)cc1
Aliases
BDBM771877 (preferred) US20250289799, Example 19 (source_name) BDBM771877 (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:BDBM771877 medium
; target=Ubiquitin carboxyl-terminal hydrolase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM771877 Open - 10.7270/Q2KS6X99
PubChem CID176244160 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cnc(-c2c(OC)ncnc2C2CC2)nc1N(C)Cc1ccc(-c2ccccn2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB041078/BDB041078.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB041078/BDB041078.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB041078/BDB041078.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB041078/BDB041078.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB041078/BDB041078.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Ubiquitin carboxyl-terminal hydrolase 1
Q8TAF3
E3 ligase component 		BindingDB:BDBM771877 IC50 24 nM High DOI: 10.7270/Q2KS6X99 1