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US20250289799, Example 36

E3L041092
Internal ID: BDB041092
Activity data available Local docking-ready structure
Dock with Q8TAF3
Structure
/e3_file/ligand_db/generated/BDB041092/BDB041092.sdf
Basic Properties
Compound ID
E3L041092
Internal ID
BDB041092
Molecular formula
C27H25N5
Molecular weight
419.532000
Exact mass
419.210996
XLogP
6.4224
TPSA
66.4900
HBA / HBD
4 / 2
Rotatable bonds
6
Heavy atoms / rings
32 / 5
Activity summary
IC50 unknown 22.00000000 nM
1 activity record(s) imported
InChIKey
XOFAOBUJVLMYQJ-UHFFFAOYSA-N
SMILES
CC(C)c1ccccc1-c1nc(NCc2ccc(-c3ccccn3)cc2)c2[nH]ccc2n1
Aliases
BDBM771893 (preferred) US20250289799, Example 36 (source_name) BDBM771893 (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:BDBM771893 medium
; target=Ubiquitin carboxyl-terminal hydrolase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM771893 Open - 10.7270/Q2KS6X99
PubChem CID176244118 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)c1ccccc1-c1nc(NCc2ccc(-c3ccccn3)cc2)c2[nH]ccc2n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB041092/BDB041092.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB041092/BDB041092.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB041092/BDB041092.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB041092/BDB041092.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB041092/BDB041092.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Ubiquitin carboxyl-terminal hydrolase 1
Q8TAF3
E3 ligase component 		BindingDB:BDBM771893 IC50 22 nM High DOI: 10.7270/Q2KS6X99 1