< Back to small molecule database

US20250289799, Example 172

E3L041211
Internal ID: BDB041211
Activity data available Local docking-ready structure
Dock with Q8TAF3
Structure
/e3_file/ligand_db/generated/BDB041211/BDB041211.sdf
Basic Properties
Compound ID
E3L041211
Internal ID
BDB041211
Molecular formula
C27H26F3N5O2
Molecular weight
509.532000
Exact mass
509.203860
XLogP
6.0696
TPSA
74.0900
HBA / HBD
6 / 1
Rotatable bonds
8
Heavy atoms / rings
37 / 5
Activity summary
IC50 unknown 12.00000000 nM
1 activity record(s) imported
InChIKey
PKKLYVQGWYEFEU-UHFFFAOYSA-N
SMILES
COc1cc(CNc2nc(-c3ccccc3C3CC3)ncc2OC)ccc1-c1nc(C(F)(F)F)cn1C
Aliases
BDBM772012 (preferred) US20250289799, Example 172 (source_name) BDBM772012 (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:BDBM772012 medium
; target=Ubiquitin carboxyl-terminal hydrolase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM772012 Open - 10.7270/Q2KS6X99
PubChem CID176244249 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc(CNc2nc(-c3ccccc3C3CC3)ncc2OC)ccc1-c1nc(C(F)(F)F)cn1C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB041211/BDB041211.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB041211/BDB041211.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB041211/BDB041211.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB041211/BDB041211.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB041211/BDB041211.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Ubiquitin carboxyl-terminal hydrolase 1
Q8TAF3
E3 ligase component 		BindingDB:BDBM772012 IC50 12 nM High DOI: 10.7270/Q2KS6X99 1