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US20250289799, Example 196

E3L041235
Internal ID: BDB041235
Activity data available Local docking-ready structure
Dock with Q8TAF3
Structure
/e3_file/ligand_db/generated/BDB041235/BDB041235.sdf
Basic Properties
Compound ID
E3L041235
Internal ID
BDB041235
Molecular formula
C25H20F3N7O
Molecular weight
491.477000
Exact mass
491.168143
XLogP
5.5886
TPSA
94.5500
HBA / HBD
7 / 1
Rotatable bonds
6
Heavy atoms / rings
36 / 6
Activity summary
IC50 unknown 12.00000000 nM
1 activity record(s) imported
InChIKey
OANXJARSNGGWRE-UHFFFAOYSA-N
SMILES
Cn1cc(C(F)(F)F)nc1-c1ccc(CNc2nc(-c3cncnc3C3CC3)nc3ccoc23)cc1
Aliases
BDBM772036 (preferred) US20250289799, Example 196 (source_name) BDBM772036 (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:BDBM772036 medium
; target=Ubiquitin carboxyl-terminal hydrolase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM772036 Open - 10.7270/Q2KS6X99
PubChem CID176244285 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1cc(C(F)(F)F)nc1-c1ccc(CNc2nc(-c3cncnc3C3CC3)nc3ccoc23)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB041235/BDB041235.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB041235/BDB041235.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB041235/BDB041235.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB041235/BDB041235.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB041235/BDB041235.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Ubiquitin carboxyl-terminal hydrolase 1
Q8TAF3
E3 ligase component 		BindingDB:BDBM772036 IC50 12 nM High DOI: 10.7270/Q2KS6X99 1