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US20250289799, Example 119

E3L041158
Internal ID: BDB041158
Activity data available Local docking-ready structure
Dock with Q8TAF3
Structure
/e3_file/ligand_db/generated/BDB041158/BDB041158.sdf
Basic Properties
Compound ID
E3L041158
Internal ID
BDB041158
Molecular formula
C27H24F3N7O3
Molecular weight
551.529000
Exact mass
551.189272
XLogP
5.6058
TPSA
113.0100
HBA / HBD
9 / 1
Rotatable bonds
8
Heavy atoms / rings
40 / 6
Activity summary
IC50 unknown 7.60000000 nM
1 activity record(s) imported
InChIKey
WKOOZXNBACCQKW-UHFFFAOYSA-N
SMILES
COc1cc(-c2nc(C(F)(F)F)cn2C)ccc1CNc1nc(-c2c(OC)ncnc2C2CC2)nc2ccoc12
Aliases
BDBM771959 (preferred) US20250289799, Example 119 (source_name) BDBM771959 (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:BDBM771959 medium
; target=Ubiquitin carboxyl-terminal hydrolase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM771959 Open - 10.7270/Q2KS6X99
PubChem CID176244148 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc(-c2nc(C(F)(F)F)cn2C)ccc1CNc1nc(-c2c(OC)ncnc2C2CC2)nc2ccoc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB041158/BDB041158.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB041158/BDB041158.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB041158/BDB041158.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB041158/BDB041158.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB041158/BDB041158.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Ubiquitin carboxyl-terminal hydrolase 1
Q8TAF3
E3 ligase component 		BindingDB:BDBM771959 IC50 7.6 nM Very high DOI: 10.7270/Q2KS6X99 1