< Back to small molecule database

US20250289799, Example 144

E3L041183
Internal ID: BDB041183
Activity data available Local docking-ready structure
Dock with Q8TAF3
Structure
/e3_file/ligand_db/generated/BDB041183/BDB041183.sdf
Basic Properties
Compound ID
E3L041183
Internal ID
BDB041183
Molecular formula
C26H23F3N6O
Molecular weight
492.505000
Exact mass
492.188544
XLogP
5.7689
TPSA
69.7900
HBA / HBD
5 / 1
Rotatable bonds
6
Heavy atoms / rings
36 / 5
Activity summary
IC50 unknown 69.00000000 nM
1 activity record(s) imported
InChIKey
IKIITLCXKANIJG-UHFFFAOYSA-N
SMILES
COc1cnc(-c2cccc3ccn(C)c23)nc1NCc1ccc(-n2nc(C(F)(F)F)cc2C)cc1
Aliases
BDBM771984 (preferred) US20250289799, Example 144 (source_name) BDBM771984 (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:BDBM771984 medium
; target=Ubiquitin carboxyl-terminal hydrolase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM771984 Open - 10.7270/Q2KS6X99
PubChem CID176244232 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cnc(-c2cccc3ccn(C)c23)nc1NCc1ccc(-n2nc(C(F)(F)F)cc2C)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB041183/BDB041183.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB041183/BDB041183.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB041183/BDB041183.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB041183/BDB041183.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB041183/BDB041183.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Ubiquitin carboxyl-terminal hydrolase 1
Q8TAF3
E3 ligase component 		BindingDB:BDBM771984 IC50 69 nM High DOI: 10.7270/Q2KS6X99 1