< Back to small molecule database

US20250289799, Example 107

E3L041146
Internal ID: BDB041146
Activity data available Local docking-ready structure
Dock with Q8TAF3
Structure
/e3_file/ligand_db/generated/BDB041146/BDB041146.sdf
Basic Properties
Compound ID
E3L041146
Internal ID
BDB041146
Molecular formula
C25H23F4N7O2
Molecular weight
529.498000
Exact mass
529.184936
XLogP
5.2496
TPSA
99.8700
HBA / HBD
8 / 1
Rotatable bonds
9
Heavy atoms / rings
38 / 5
Activity summary
IC50 unknown 16.00000000 nM
1 activity record(s) imported
InChIKey
MHSGMBAFEOIWLI-UHFFFAOYSA-N
SMILES
COc1cnc(-c2c(OC)ncnc2C2CC2)nc1NCc1ccc(-c2nc(C(F)(F)F)cn2CF)cc1
Aliases
BDBM771947 (preferred) US20250289799, Example 107 (source_name) BDBM771947 (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:BDBM771947 medium
; target=Ubiquitin carboxyl-terminal hydrolase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM771947 Open - 10.7270/Q2KS6X99
PubChem CID176244237 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cnc(-c2c(OC)ncnc2C2CC2)nc1NCc1ccc(-c2nc(C(F)(F)F)cn2CF)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB041146/BDB041146.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB041146/BDB041146.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB041146/BDB041146.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB041146/BDB041146.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB041146/BDB041146.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Ubiquitin carboxyl-terminal hydrolase 1
Q8TAF3
E3 ligase component 		BindingDB:BDBM771947 IC50 16 nM High DOI: 10.7270/Q2KS6X99 1