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US20250289799, Example 84

E3L041123
Internal ID: BDB041123
Activity data available Local docking-ready structure
Dock with Q8TAF3
Structure
/e3_file/ligand_db/generated/BDB041123/BDB041123.sdf
Basic Properties
Compound ID
E3L041123
Internal ID
BDB041123
Molecular formula
C28H26F3N5O2
Molecular weight
521.543000
Exact mass
521.203860
XLogP
7.1468
TPSA
78.0000
HBA / HBD
6 / 1
Rotatable bonds
7
Heavy atoms / rings
38 / 5
Activity summary
IC50 unknown 9.00000000 nM
1 activity record(s) imported
InChIKey
SIOQUJKMCMRGKJ-UHFFFAOYSA-N
SMILES
COc1cc(CNc2nc(-c3ccccc3C(C)C)nc3ccoc23)ccc1-n1nc(C(F)(F)F)cc1C
Aliases
BDBM771924 (preferred) US20250289799, Example 84 (source_name) BDBM771924 (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:BDBM771924 medium
; target=Ubiquitin carboxyl-terminal hydrolase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM771924 Open - 10.7270/Q2KS6X99
PubChem CID176244153 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc(CNc2nc(-c3ccccc3C(C)C)nc3ccoc23)ccc1-n1nc(C(F)(F)F)cc1C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB041123/BDB041123.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB041123/BDB041123.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB041123/BDB041123.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB041123/BDB041123.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB041123/BDB041123.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Ubiquitin carboxyl-terminal hydrolase 1
Q8TAF3
E3 ligase component 		BindingDB:BDBM771924 IC50 9 nM Very high DOI: 10.7270/Q2KS6X99 1