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US20250289799, Example 168

E3L041207
Internal ID: BDB041207
Activity data available Local docking-ready structure
Dock with Q8TAF3
Structure
/e3_file/ligand_db/generated/BDB041207/BDB041207.sdf
Basic Properties
Compound ID
E3L041207
Internal ID
BDB041207
Molecular formula
C24H21ClF3N7O
Molecular weight
515.927000
Exact mass
515.144821
XLogP
6.4456
TPSA
86.5900
HBA / HBD
6 / 1
Rotatable bonds
6
Heavy atoms / rings
36 / 5
Activity summary
IC50 unknown 1.20000000 nM
1 activity record(s) imported
InChIKey
FXJQKAMCKAKBRM-UHFFFAOYSA-N
SMILES
Cc1cc(C(F)(F)F)nn1-c1ccc(CNc2nc(-c3c(Cl)cnn3C(C)C)nc3ccoc23)cc1
Aliases
BDBM772008 (preferred) US20250289799, Example 168 (source_name) BDBM772008 (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:BDBM772008 medium
; target=Ubiquitin carboxyl-terminal hydrolase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM772008 Open - 10.7270/Q2KS6X99
PubChem CID176244201 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(C(F)(F)F)nn1-c1ccc(CNc2nc(-c3c(Cl)cnn3C(C)C)nc3ccoc23)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB041207/BDB041207.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB041207/BDB041207.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB041207/BDB041207.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB041207/BDB041207.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB041207/BDB041207.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Ubiquitin carboxyl-terminal hydrolase 1
Q8TAF3
E3 ligase component
BindingDB:BDBM772008 IC50 1.2 nM Very high DOI: 10.7270/Q2KS6X99 1