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US20250289799, Example 99

E3L041138
Internal ID: BDB041138
Activity data available Local docking-ready structure
Dock with Q8TAF3
Structure
/e3_file/ligand_db/generated/BDB041138/BDB041138.sdf
Basic Properties
Compound ID
E3L041138
Internal ID
BDB041138
Molecular formula
C24H29N5O4
Molecular weight
451.527000
Exact mass
451.221954
XLogP
3.8556
TPSA
100.5100
HBA / HBD
9 / 1
Rotatable bonds
12
Heavy atoms / rings
33 / 4
Activity summary
IC50 unknown 15.00000000 nM
1 activity record(s) imported
InChIKey
YEFXKMIUOCCOSN-UHFFFAOYSA-N
SMILES
CCOCCOc1ccc(CNc2nc(-c3c(OC)ncnc3C3CC3)ncc2OC)cc1
Aliases
BDBM771939 (preferred) US20250289799, Example 99 (source_name) BDBM771939 (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:BDBM771939 medium
; target=Ubiquitin carboxyl-terminal hydrolase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM771939 Open - 10.7270/Q2KS6X99
PubChem CID176244195 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOCCOc1ccc(CNc2nc(-c3c(OC)ncnc3C3CC3)ncc2OC)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB041138/BDB041138.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB041138/BDB041138.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB041138/BDB041138.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB041138/BDB041138.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB041138/BDB041138.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Ubiquitin carboxyl-terminal hydrolase 1
Q8TAF3
E3 ligase component 		BindingDB:BDBM771939 IC50 15 nM High DOI: 10.7270/Q2KS6X99 1