< Back to small molecule database

US20250289799, Example 181

E3L041220
Internal ID: BDB041220
Activity data available Local docking-ready structure
Dock with Q8TAF3
Structure
/e3_file/ligand_db/generated/BDB041220/BDB041220.sdf
Basic Properties
Compound ID
E3L041220
Internal ID
BDB041220
Molecular formula
C25H24N6O2
Molecular weight
440.507000
Exact mass
440.196074
XLogP
5.3499
TPSA
90.8900
HBA / HBD
7 / 1
Rotatable bonds
7
Heavy atoms / rings
33 / 5
Activity summary
IC50 unknown 27.00000000 nM
1 activity record(s) imported
InChIKey
AVACTWYCWOQDLT-UHFFFAOYSA-N
SMILES
COc1cnn(C(C)C)c1-c1nc(NCc2ccc(-c3ccccn3)cc2)c2occc2n1
Aliases
BDBM772021 (preferred) US20250289799, Example 181 (source_name) BDBM772021 (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:BDBM772021 medium
; target=Ubiquitin carboxyl-terminal hydrolase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM772021 Open - 10.7270/Q2KS6X99
PubChem CID176244299 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cnn(C(C)C)c1-c1nc(NCc2ccc(-c3ccccn3)cc2)c2occc2n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB041220/BDB041220.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB041220/BDB041220.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB041220/BDB041220.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB041220/BDB041220.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB041220/BDB041220.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Ubiquitin carboxyl-terminal hydrolase 1
Q8TAF3
E3 ligase component 		BindingDB:BDBM772021 IC50 27 nM High DOI: 10.7270/Q2KS6X99 1