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US20250289799, Example 86

E3L041125
Internal ID: BDB041125
Activity data available Local docking-ready structure
Dock with Q8TAF3
Structure
/e3_file/ligand_db/generated/BDB041125/BDB041125.sdf
Basic Properties
Compound ID
E3L041125
Internal ID
BDB041125
Molecular formula
C26H24F5N5O
Molecular weight
517.502000
Exact mass
517.190101
XLogP
6.8998
TPSA
64.8600
HBA / HBD
5 / 1
Rotatable bonds
8
Heavy atoms / rings
37 / 4
Activity summary
IC50 unknown 1.10000000 nM
1 activity record(s) imported
InChIKey
MDNLSVZCADUZRA-UHFFFAOYSA-N
SMILES
CC(C)c1ccccc1-c1ncc(OC(F)F)c(NCc2ccc(-c3nc(C(F)(F)F)cn3C)cc2)n1
Aliases
BDBM771926 (preferred) US20250289799, Example 86 (source_name) BDBM771926 (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:BDBM771926 medium
; target=Ubiquitin carboxyl-terminal hydrolase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM771926 Open - 10.7270/Q2KS6X99
PubChem CID176244140 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)c1ccccc1-c1ncc(OC(F)F)c(NCc2ccc(-c3nc(C(F)(F)F)cn3C)cc2)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB041125/BDB041125.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB041125/BDB041125.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB041125/BDB041125.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB041125/BDB041125.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB041125/BDB041125.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Ubiquitin carboxyl-terminal hydrolase 1
Q8TAF3
E3 ligase component 		BindingDB:BDBM771926 IC50 1.1 nM Very high DOI: 10.7270/Q2KS6X99 1