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US20250289799, Example 17

E3L041077
Internal ID: BDB041077
Activity data available Local docking-ready structure
Dock with Q8TAF3
Structure
/e3_file/ligand_db/generated/BDB041077/BDB041077.sdf
Basic Properties
Compound ID
E3L041077
Internal ID
BDB041077
Molecular formula
C26H23F6N5
Molecular weight
519.493000
Exact mass
519.185765
XLogP
7.3172
TPSA
55.6300
HBA / HBD
4 / 1
Rotatable bonds
6
Heavy atoms / rings
37 / 4
Activity summary
IC50 unknown 3.90000000 nM
1 activity record(s) imported
InChIKey
WRMUGCOMIALDSU-UHFFFAOYSA-N
SMILES
CC(C)c1ccccc1-c1ncc(C(F)(F)F)c(NCc2ccc(-c3nc(C(F)(F)F)cn3C)cc2)n1
Aliases
BDBM771875 (preferred) US20250289799, Example 17 (source_name) BDBM771875 (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:BDBM771875 medium
; target=Ubiquitin carboxyl-terminal hydrolase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM771875 Open - 10.7270/Q2KS6X99
PubChem CID176244227 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)c1ccccc1-c1ncc(C(F)(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/BDB041077/BDB041077.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB041077/BDB041077.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB041077/BDB041077.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB041077/BDB041077.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB041077/BDB041077.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Ubiquitin carboxyl-terminal hydrolase 1
Q8TAF3
E3 ligase component 		BindingDB:BDBM771875 IC50 3.9 nM Very high DOI: 10.7270/Q2KS6X99 1