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US20250289799, Example 191

E3L041230
Internal ID: BDB041230
Activity data available Local docking-ready structure
Dock with Q8TAF3
Structure
/e3_file/ligand_db/generated/BDB041230/BDB041230.sdf
Basic Properties
Compound ID
E3L041230
Internal ID
BDB041230
Molecular formula
C24H23ClF3N7O
Molecular weight
517.943000
Exact mass
517.160471
XLogP
5.3927
TPSA
73.8900
HBA / HBD
6 / 0
Rotatable bonds
7
Heavy atoms / rings
36 / 5
Activity summary
IC50 unknown 4.30000000 nM
1 activity record(s) imported
InChIKey
CQGAVWVWPIWIHI-UHFFFAOYSA-N
SMILES
COc1cnc(-c2c(Cl)cnn2C2CC2)nc1N(C)Cc1ccc(-c2nc(C(F)(F)F)cn2C)cc1
Aliases
BDBM772031 (preferred) US20250289799, Example 191 (source_name) BDBM772031 (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:BDBM772031 medium
; target=Ubiquitin carboxyl-terminal hydrolase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM772031 Open - 10.7270/Q2KS6X99
PubChem CID176244149 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cnc(-c2c(Cl)cnn2C2CC2)nc1N(C)Cc1ccc(-c2nc(C(F)(F)F)cn2C)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB041230/BDB041230.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB041230/BDB041230.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB041230/BDB041230.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB041230/BDB041230.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB041230/BDB041230.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Ubiquitin carboxyl-terminal hydrolase 1
Q8TAF3
E3 ligase component 		BindingDB:BDBM772031 IC50 4.3 nM Very high DOI: 10.7270/Q2KS6X99 1