< Back to small molecule database

US20250289799, Example 139

E3L041178
Internal ID: BDB041178
Activity data available Local docking-ready structure
Dock with Q8TAF3
Structure
/e3_file/ligand_db/generated/BDB041178/BDB041178.sdf
Basic Properties
Compound ID
E3L041178
Internal ID
BDB041178
Molecular formula
C28H26F3N7O2
Molecular weight
549.557000
Exact mass
549.210008
XLogP
4.8873
TPSA
91.0800
HBA / HBD
8 / 0
Rotatable bonds
9
Heavy atoms / rings
40 / 5
Activity summary
IC50 unknown 5.20000000 nM
1 activity record(s) imported
InChIKey
PBUPMKGKBDYPIJ-UHFFFAOYSA-N
SMILES
C#CCN(Cc1ccc(-c2nc(C(F)(F)F)cn2C)cc1)c1nc(-c2c(OC)ncnc2C2CC2)ncc1OC
Aliases
BDBM771979 (preferred) US20250289799, Example 139 (source_name) BDBM771979 (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:BDBM771979 medium
; target=Ubiquitin carboxyl-terminal hydrolase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM771979 Open - 10.7270/Q2KS6X99
PubChem CID176244134 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C#CCN(Cc1ccc(-c2nc(C(F)(F)F)cn2C)cc1)c1nc(-c2c(OC)ncnc2C2CC2)ncc1OC keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB041178/BDB041178.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB041178/BDB041178.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB041178/BDB041178.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB041178/BDB041178.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB041178/BDB041178.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Ubiquitin carboxyl-terminal hydrolase 1
Q8TAF3
E3 ligase component 		BindingDB:BDBM771979 IC50 5.2 nM Very high DOI: 10.7270/Q2KS6X99 1