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US20250289799, Example 128

E3L041167
Internal ID: BDB041167
Activity data available Local docking-ready structure
Dock with Q8TAF3
Structure
/e3_file/ligand_db/generated/BDB041167/BDB041167.sdf
Basic Properties
Compound ID
E3L041167
Internal ID
BDB041167
Molecular formula
C27H25F4N7O
Molecular weight
542.555305
Exact mass
542.224502
XLogP
5.8123
TPSA
81.8500
HBA / HBD
7 / 0
Rotatable bonds
8
Heavy atoms / rings
39 / 6
Activity summary
IC50 unknown 2.60000000 nM
1 activity record(s) imported
InChIKey
JHSYQHLNUBHKGO-FIBGUPNXSA-N
SMILES
[2H]C([2H])([2H])N(Cc1ccc(-c2nc(C(F)(F)F)cn2C2CC2)cc1)c1nc(-c2c(OC)ncnc2C2CC2)ncc1F
Aliases
BDBM771968 (preferred) US20250289799, Example 128 (source_name) BDBM771968 (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:BDBM771968 medium
; target=Ubiquitin carboxyl-terminal hydrolase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM771968 Open - 10.7270/Q2KS6X99
PubChem CID176244181 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready [2H]C([2H])([2H])N(Cc1ccc(-c2nc(C(F)(F)F)cn2C2CC2)cc1)c1nc(-c2c(OC)ncnc2C2CC2)ncc1F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB041167/BDB041167.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB041167/BDB041167.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB041167/BDB041167.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB041167/BDB041167.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB041167/BDB041167.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Ubiquitin carboxyl-terminal hydrolase 1
Q8TAF3
E3 ligase component 		BindingDB:BDBM771968 IC50 2.6 nM Very high DOI: 10.7270/Q2KS6X99 1