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US20250289799, Example 15

E3L041075
Internal ID: BDB041075
Activity data available Local docking-ready structure
Dock with Q8TAF3
Structure
/e3_file/ligand_db/generated/BDB041075/BDB041075.sdf
Basic Properties
Compound ID
E3L041075
Internal ID
BDB041075
Molecular formula
C27H24F3N5O2
Molecular weight
507.516000
Exact mass
507.188210
XLogP
5.7055
TPSA
73.1400
HBA / HBD
5 / 0
Rotatable bonds
5
Heavy atoms / rings
37 / 5
Activity summary
IC50 unknown 6.80000000 nM
1 activity record(s) imported
InChIKey
NOJWELLSTVXUFF-UHFFFAOYSA-N
SMILES
Cc1cc(C(F)(F)F)nn1-c1ccc(CN2C(=O)COc3cnc(-c4ccccc4C(C)C)nc32)cc1
Aliases
BDBM771873 (preferred) US20250289799, Example 15 (source_name) BDBM771873 (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:BDBM771873 medium
; target=Ubiquitin carboxyl-terminal hydrolase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM771873 Open - 10.7270/Q2KS6X99
PubChem CID176244251 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(CN2C(=O)COc3cnc(-c4ccccc4C(C)C)nc32)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB041075/BDB041075.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB041075/BDB041075.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB041075/BDB041075.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB041075/BDB041075.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB041075/BDB041075.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Ubiquitin carboxyl-terminal hydrolase 1
Q8TAF3
E3 ligase component 		BindingDB:BDBM771873 IC50 6.8 nM Very high DOI: 10.7270/Q2KS6X99 1