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US20250289799, Example 38

E3L041095
Internal ID: BDB041095
Activity data available Local docking-ready structure
Dock with Q8TAF3
Structure
/e3_file/ligand_db/generated/BDB041095/BDB041095.sdf
Basic Properties
Compound ID
E3L041095
Internal ID
BDB041095
Molecular formula
C26H23F3N6
Molecular weight
476.506000
Exact mass
476.193629
XLogP
6.1701
TPSA
79.4200
HBA / HBD
5 / 1
Rotatable bonds
6
Heavy atoms / rings
35 / 4
Activity summary
IC50 unknown 2.80000000 nM
1 activity record(s) imported
InChIKey
IECVALNNFYDFDL-UHFFFAOYSA-N
SMILES
CC(C)c1ccccc1-c1ncc(C#N)c(NCc2ccc(-c3nc(C(F)(F)F)cn3C)cc2)n1
Aliases
BDBM771896 (preferred) US20250289799, Example 38 (source_name) BDBM771896 (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:BDBM771896 medium
; target=Ubiquitin carboxyl-terminal hydrolase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM771896 Open - 10.7270/Q2KS6X99
PubChem CID165406236 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)c1ccccc1-c1ncc(C#N)c(NCc2ccc(-c3nc(C(F)(F)F)cn3C)cc2)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB041095/BDB041095.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB041095/BDB041095.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB041095/BDB041095.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB041095/BDB041095.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB041095/BDB041095.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Ubiquitin carboxyl-terminal hydrolase 1
Q8TAF3
E3 ligase component 		BindingDB:BDBM771896 IC50 2.8 nM Very high DOI: 10.7270/Q2KS6X99 1