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US20250289799, Example 174

E3L041213
Internal ID: BDB041213
Activity data available Local docking-ready structure
Dock with Q8TAF3
Structure
/e3_file/ligand_db/generated/BDB041213/BDB041213.sdf
Basic Properties
Compound ID
E3L041213
Internal ID
BDB041213
Molecular formula
C27H22F3N5O
Molecular weight
489.501000
Exact mass
489.177645
XLogP
6.8922
TPSA
68.7700
HBA / HBD
5 / 1
Rotatable bonds
6
Heavy atoms / rings
36 / 6
Activity summary
IC50 unknown 5.10000000 nM
1 activity record(s) imported
InChIKey
OATPWTPUURDMDS-UHFFFAOYSA-N
SMILES
Cc1cc(C(F)(F)F)nn1-c1ccc(CNc2nc(-c3ccccc3C3CC3)nc3ccoc23)cc1
Aliases
BDBM772014 (preferred) US20250289799, Example 174 (source_name) BDBM772014 (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:BDBM772014 medium
; target=Ubiquitin carboxyl-terminal hydrolase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM772014 Open - 10.7270/Q2KS6X99
PubChem CID176244109 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(C(F)(F)F)nn1-c1ccc(CNc2nc(-c3ccccc3C3CC3)nc3ccoc23)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB041213/BDB041213.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB041213/BDB041213.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB041213/BDB041213.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB041213/BDB041213.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB041213/BDB041213.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Ubiquitin carboxyl-terminal hydrolase 1
Q8TAF3
E3 ligase component 		BindingDB:BDBM772014 IC50 5.1 nM Very high DOI: 10.7270/Q2KS6X99 1