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US20250289799, Example 69

E3L041108
Internal ID: BDB041108
Activity data available Local docking-ready structure
Dock with Q8TAF3
Structure
/e3_file/ligand_db/generated/BDB041108/BDB041108.sdf
Basic Properties
Compound ID
E3L041108
Internal ID
BDB041108
Molecular formula
C27H28F3N5O2
Molecular weight
511.548000
Exact mass
511.219510
XLogP
6.4092
TPSA
74.0900
HBA / HBD
6 / 1
Rotatable bonds
8
Heavy atoms / rings
37 / 4
Activity summary
IC50 unknown 9.20000000 nM
1 activity record(s) imported
InChIKey
IVLUJVHHAGCAJL-UHFFFAOYSA-N
SMILES
COc1cc(CNc2nc(-c3ccccc3C(C)C)ncc2OC)ccc1-n1nc(C(F)(F)F)cc1C
Aliases
BDBM771909 (preferred) US20250289799, Example 69 (source_name) BDBM771909 (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:BDBM771909 medium
; target=Ubiquitin carboxyl-terminal hydrolase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM771909 Open - 10.7270/Q2KS6X99
PubChem CID176244093 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc(CNc2nc(-c3ccccc3C(C)C)ncc2OC)ccc1-n1nc(C(F)(F)F)cc1C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB041108/BDB041108.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB041108/BDB041108.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB041108/BDB041108.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB041108/BDB041108.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB041108/BDB041108.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Ubiquitin carboxyl-terminal hydrolase 1
Q8TAF3
E3 ligase component 		BindingDB:BDBM771909 IC50 9.2 nM Very high DOI: 10.7270/Q2KS6X99 1