< Back to small molecule database

US20250289799, Example 76

E3L041115
Internal ID: BDB041115
Activity data available Local docking-ready structure
Dock with Q8TAF3
Structure
/e3_file/ligand_db/generated/BDB041115/BDB041115.sdf
Basic Properties
Compound ID
E3L041115
Internal ID
BDB041115
Molecular formula
C25H28F3N5
Molecular weight
455.528000
Exact mass
455.229681
XLogP
6.0093
TPSA
53.9400
HBA / HBD
5 / 1
Rotatable bonds
6
Heavy atoms / rings
33 / 4
Activity summary
IC50 unknown 30.00000000 nM
1 activity record(s) imported
InChIKey
VBBYRXYMOQJZPK-UHFFFAOYSA-N
SMILES
CC(C)c1ccccc1-c1ncc(C(F)(F)F)c(NCC2CCN(c3ccccn3)CC2)n1
Aliases
BDBM771916 (preferred) US20250289799, Example 76 (source_name) BDBM771916 (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:BDBM771916 medium
; target=Ubiquitin carboxyl-terminal hydrolase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM771916 Open - 10.7270/Q2KS6X99
PubChem CID176244112 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)c1ccccc1-c1ncc(C(F)(F)F)c(NCC2CCN(c3ccccn3)CC2)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB041115/BDB041115.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB041115/BDB041115.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB041115/BDB041115.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB041115/BDB041115.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB041115/BDB041115.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Ubiquitin carboxyl-terminal hydrolase 1
Q8TAF3
E3 ligase component
BindingDB:BDBM771916 IC50 30 nM High DOI: 10.7270/Q2KS6X99 1