< Back to small molecule database

US20250289799, Example 176

E3L041215
Internal ID: BDB041215
Activity data available Local docking-ready structure
Dock with Q8TAF3
Structure
/e3_file/ligand_db/generated/BDB041215/BDB041215.sdf
Basic Properties
Compound ID
E3L041215
Internal ID
BDB041215
Molecular formula
C28H24F3N5O2
Molecular weight
519.527000
Exact mass
519.188210
XLogP
6.8072
TPSA
78.0000
HBA / HBD
6 / 1
Rotatable bonds
7
Heavy atoms / rings
38 / 6
Activity summary
IC50 unknown 4.00000000 nM
1 activity record(s) imported
InChIKey
OCKSPIGTROLROW-UHFFFAOYSA-N
SMILES
COc1cc(CNc2nc(-c3ccccc3C3CC3)nc3ccoc23)ccc1-c1nc(C(F)(F)F)cn1C
Aliases
BDBM772016 (preferred) US20250289799, Example 176 (source_name) BDBM772016 (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:BDBM772016 medium
; target=Ubiquitin carboxyl-terminal hydrolase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM772016 Open - 10.7270/Q2KS6X99
PubChem CID176244098 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc(CNc2nc(-c3ccccc3C3CC3)nc3ccoc23)ccc1-c1nc(C(F)(F)F)cn1C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB041215/BDB041215.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB041215/BDB041215.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB041215/BDB041215.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB041215/BDB041215.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB041215/BDB041215.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Ubiquitin carboxyl-terminal hydrolase 1
Q8TAF3
E3 ligase component 		BindingDB:BDBM772016 IC50 4 nM Very high DOI: 10.7270/Q2KS6X99 1