< Back to small molecule database

US20250289799, Example 94

E3L041133
Internal ID: BDB041133
Activity data available Local docking-ready structure
Dock with Q8TAF3
Structure
/e3_file/ligand_db/generated/BDB041133/BDB041133.sdf
Basic Properties
Compound ID
E3L041133
Internal ID
BDB041133
Molecular formula
C25H24N6O2
Molecular weight
440.507000
Exact mass
440.196074
XLogP
4.5023
TPSA
94.9400
HBA / HBD
8 / 1
Rotatable bonds
8
Heavy atoms / rings
33 / 5
Activity summary
IC50 unknown 6.50000000 nM
1 activity record(s) imported
InChIKey
AYJAZCDTLQXCIM-UHFFFAOYSA-N
SMILES
COc1cnc(-c2c(OC)ncnc2C2CC2)nc1NCc1ccc(-c2ccccn2)cc1
Aliases
BDBM771934 (preferred) US20250289799, Example 94 (source_name) BDBM771934 (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:BDBM771934 medium
; target=Ubiquitin carboxyl-terminal hydrolase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM771934 Open - 10.7270/Q2KS6X99
PubChem CID176244086 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cnc(-c2c(OC)ncnc2C2CC2)nc1NCc1ccc(-c2ccccn2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB041133/BDB041133.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB041133/BDB041133.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB041133/BDB041133.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB041133/BDB041133.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB041133/BDB041133.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Ubiquitin carboxyl-terminal hydrolase 1
Q8TAF3
E3 ligase component 		BindingDB:BDBM771934 IC50 6.5 nM Very high DOI: 10.7270/Q2KS6X99 1