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US20250289799, Example 24

E3L041081
Internal ID: BDB041081
Activity data available Local docking-ready structure
Dock with Q8TAF3
Structure
/e3_file/ligand_db/generated/BDB041081/BDB041081.sdf
Basic Properties
Compound ID
E3L041081
Internal ID
BDB041081
Molecular formula
C26H29F3N6O2
Molecular weight
514.552000
Exact mass
514.230409
XLogP
4.6613
TPSA
76.3800
HBA / HBD
6 / 0
Rotatable bonds
5
Heavy atoms / rings
37 / 5
Activity summary
IC50 unknown 8.80000000 nM
1 activity record(s) imported
InChIKey
YZUBMVZJIYLDLJ-UHFFFAOYSA-N
SMILES
CC(C)c1ccccc1-c1ncc2c(n1)N(CC1CCN(c3nc(C(F)(F)F)cn3C)CC1)C(=O)CO2
Aliases
BDBM771882 (preferred) US20250289799, Example 24 (source_name) BDBM771882 (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:BDBM771882 medium
; target=Ubiquitin carboxyl-terminal hydrolase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM771882 Open - 10.7270/Q2KS6X99
PubChem CID176244100 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)c1ccccc1-c1ncc2c(n1)N(CC1CCN(c3nc(C(F)(F)F)cn3C)CC1)C(=O)CO2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB041081/BDB041081.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB041081/BDB041081.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB041081/BDB041081.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB041081/BDB041081.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB041081/BDB041081.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Ubiquitin carboxyl-terminal hydrolase 1
Q8TAF3
E3 ligase component 		BindingDB:BDBM771882 IC50 8.8 nM Very high DOI: 10.7270/Q2KS6X99 1