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US20250289799, Example 203

E3L041242
Internal ID: BDB041242
Activity data available Local docking-ready structure
Dock with Q8TAF3
Structure
/e3_file/ligand_db/generated/BDB041242/BDB041242.sdf
Basic Properties
Compound ID
E3L041242
Internal ID
BDB041242
Molecular formula
C25H24F3N7
Molecular weight
479.510000
Exact mass
479.204528
XLogP
5.2421
TPSA
73.4500
HBA / HBD
5 / 1
Rotatable bonds
6
Heavy atoms / rings
35 / 4
Activity summary
IC50 unknown 1.40000000 nM
1 activity record(s) imported
InChIKey
HKHXSSKRWRLFRI-UHFFFAOYSA-N
SMILES
C#Cc1cnc(-c2c(C)cnn2C(C)C)nc1NCc1ccc(-c2nc(C(F)(F)F)cn2C)cc1
Aliases
BDBM772043 (preferred) US20250289799, Example 203 (source_name) BDBM772043 (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:BDBM772043 medium
; target=Ubiquitin carboxyl-terminal hydrolase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM772043 Open - 10.7270/Q2KS6X99
PubChem CID176244203 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C#Cc1cnc(-c2c(C)cnn2C(C)C)nc1NCc1ccc(-c2nc(C(F)(F)F)cn2C)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB041242/BDB041242.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB041242/BDB041242.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB041242/BDB041242.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB041242/BDB041242.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB041242/BDB041242.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Ubiquitin carboxyl-terminal hydrolase 1
Q8TAF3
E3 ligase component 		BindingDB:BDBM772043 IC50 1.4 nM Very high DOI: 10.7270/Q2KS6X99 1