< Back to small molecule database

US20250289799, Example 4

E3L041065
Internal ID: BDB041065
Activity data available Local docking-ready structure
Dock with Q8TAF3
Structure
/e3_file/ligand_db/generated/BDB041065/BDB041065.sdf
Basic Properties
Compound ID
E3L041065
Internal ID
BDB041065
Molecular formula
C26H26F3N5O
Molecular weight
481.522000
Exact mass
481.208945
XLogP
6.3070
TPSA
64.8600
HBA / HBD
5 / 1
Rotatable bonds
7
Heavy atoms / rings
35 / 4
Activity summary
IC50 unknown 1.20000000 nM
1 activity record(s) imported
InChIKey
GLOWFABFNYFRQG-UHFFFAOYSA-N
SMILES
COc1cnc(-c2ccccc2C(C)C)nc1NCc1ccc(-c2nc(C(F)(F)F)cn2C)cc1
Aliases
BDBM771863 (preferred) US20250289799, Example 4 (source_name) BDBM771863 (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:BDBM771863 medium
; target=Ubiquitin carboxyl-terminal hydrolase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM771863 Open - 10.7270/Q2KS6X99
PubChem CID176244283 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cnc(-c2ccccc2C(C)C)nc1NCc1ccc(-c2nc(C(F)(F)F)cn2C)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB041065/BDB041065.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB041065/BDB041065.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB041065/BDB041065.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB041065/BDB041065.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB041065/BDB041065.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Ubiquitin carboxyl-terminal hydrolase 1
Q8TAF3
E3 ligase component 		BindingDB:BDBM771863 IC50 1.2 nM Very high DOI: 10.7270/Q2KS6X99 1