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US20250289799, Example 37

E3L041093
Internal ID: BDB041093
Activity data available Local docking-ready structure
Dock with Q8TAF3
Structure
/e3_file/ligand_db/generated/BDB041093/BDB041093.sdf
Basic Properties
Compound ID
E3L041093
Internal ID
BDB041093
Molecular formula
C26H23N7O
Molecular weight
449.518000
Exact mass
449.196408
XLogP
4.9750
TPSA
101.5000
HBA / HBD
7 / 2
Rotatable bonds
7
Heavy atoms / rings
34 / 6
Activity summary
IC50 unknown 51.00000000 nM
1 activity record(s) imported
InChIKey
PPSJXZQVBVKSBJ-UHFFFAOYSA-N
SMILES
COc1ncnc(C2CC2)c1-c1nc(NCc2ccc(-c3ccccn3)cc2)c2[nH]ccc2n1
Aliases
BDBM771894 (preferred) US20250289799, Example 37 (source_name) BDBM771894 (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:BDBM771894 medium
; target=Ubiquitin carboxyl-terminal hydrolase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM771894 Open - 10.7270/Q2KS6X99
PubChem CID176244162 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ncnc(C2CC2)c1-c1nc(NCc2ccc(-c3ccccn3)cc2)c2[nH]ccc2n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB041093/BDB041093.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB041093/BDB041093.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB041093/BDB041093.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB041093/BDB041093.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB041093/BDB041093.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Ubiquitin carboxyl-terminal hydrolase 1
Q8TAF3
E3 ligase component 		BindingDB:BDBM771894 IC50 51 nM High DOI: 10.7270/Q2KS6X99 1