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US20250289799, Example 197

E3L041236
Internal ID: BDB041236
Activity data available Local docking-ready structure
Dock with Q8TAF3
Structure
/e3_file/ligand_db/generated/BDB041236/BDB041236.sdf
Basic Properties
Compound ID
E3L041236
Internal ID
BDB041236
Molecular formula
C25H21F2N7O
Molecular weight
473.487000
Exact mass
473.177565
XLogP
5.5074
TPSA
94.5500
HBA / HBD
7 / 1
Rotatable bonds
7
Heavy atoms / rings
35 / 6
Activity summary
IC50 unknown 133.00000000 nM
1 activity record(s) imported
InChIKey
PBXDIBDNQSSAHW-UHFFFAOYSA-N
SMILES
Cn1cc(C(F)F)nc1-c1ccc(CNc2nc(-c3cncnc3C3CC3)nc3ccoc23)cc1
Aliases
BDBM772037 (preferred) US20250289799, Example 197 (source_name) BDBM772037 (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:BDBM772037 medium
; target=Ubiquitin carboxyl-terminal hydrolase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM772037 Open - 10.7270/Q2KS6X99
PubChem CID176244241 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1cc(C(F)F)nc1-c1ccc(CNc2nc(-c3cncnc3C3CC3)nc3ccoc23)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB041236/BDB041236.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB041236/BDB041236.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB041236/BDB041236.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB041236/BDB041236.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB041236/BDB041236.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Ubiquitin carboxyl-terminal hydrolase 1
Q8TAF3
E3 ligase component 		BindingDB:BDBM772037 IC50 133 nM Moderate DOI: 10.7270/Q2KS6X99 1