< Back to small molecule database

US20250289799, Example 27

E3L041084
Internal ID: BDB041084
Activity data available Local docking-ready structure
Dock with Q8TAF3
Structure
/e3_file/ligand_db/generated/BDB041084/BDB041084.sdf
Basic Properties
Compound ID
E3L041084
Internal ID
BDB041084
Molecular formula
C26H24N8O2
Molecular weight
480.532000
Exact mass
480.202222
XLogP
4.1500
TPSA
112.2400
HBA / HBD
9 / 1
Rotatable bonds
8
Heavy atoms / rings
36 / 6
Activity summary
IC50 unknown 195.00000000 nM
1 activity record(s) imported
InChIKey
UABPBADOLVMDIH-UHFFFAOYSA-N
SMILES
COc1cnc(-c2c(OC)ncnc2C2CC2)nc1NCc1ccc(-c2nccn3ccnc23)cc1
Aliases
BDBM771885 (preferred) US20250289799, Example 27 (source_name) BDBM771885 (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:BDBM771885 medium
; target=Ubiquitin carboxyl-terminal hydrolase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM771885 Open - 10.7270/Q2KS6X99
PubChem CID176244130 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cnc(-c2c(OC)ncnc2C2CC2)nc1NCc1ccc(-c2nccn3ccnc23)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB041084/BDB041084.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB041084/BDB041084.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB041084/BDB041084.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB041084/BDB041084.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB041084/BDB041084.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Ubiquitin carboxyl-terminal hydrolase 1
Q8TAF3
E3 ligase component 		BindingDB:BDBM771885 IC50 195 nM Moderate DOI: 10.7270/Q2KS6X99 1