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US20250289799, Example 117

E3L041156
Internal ID: BDB041156
Activity data available Local docking-ready structure
Dock with Q8TAF3
Structure
/e3_file/ligand_db/generated/BDB041156/BDB041156.sdf
Basic Properties
Compound ID
E3L041156
Internal ID
BDB041156
Molecular formula
C25H27N5O4
Molecular weight
461.522000
Exact mass
461.206304
XLogP
4.5932
TPSA
104.4200
HBA / HBD
9 / 1
Rotatable bonds
11
Heavy atoms / rings
34 / 5
Activity summary
IC50 unknown 14.00000000 nM
1 activity record(s) imported
InChIKey
RAMRMSZVAYAODD-UHFFFAOYSA-N
SMILES
CCOCCOc1ccc(CNc2nc(-c3c(OC)ncnc3C3CC3)nc3ccoc23)cc1
Aliases
BDBM771957 (preferred) US20250289799, Example 117 (source_name) BDBM771957 (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:BDBM771957 medium
; target=Ubiquitin carboxyl-terminal hydrolase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM771957 Open - 10.7270/Q2KS6X99
PubChem CID176244178 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOCCOc1ccc(CNc2nc(-c3c(OC)ncnc3C3CC3)nc3ccoc23)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB041156/BDB041156.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB041156/BDB041156.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB041156/BDB041156.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB041156/BDB041156.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB041156/BDB041156.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Ubiquitin carboxyl-terminal hydrolase 1
Q8TAF3
E3 ligase component 		BindingDB:BDBM771957 IC50 14 nM High DOI: 10.7270/Q2KS6X99 1