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US20250289799, Example 2

E3L041063
Internal ID: BDB041063
Activity data available Local docking-ready structure
Dock with Q8TAF3
Structure
/e3_file/ligand_db/generated/BDB041063/BDB041063.sdf
Basic Properties
Compound ID
E3L041063
Internal ID
BDB041063
Molecular formula
C26H33N5O
Molecular weight
431.584000
Exact mass
431.268511
XLogP
5.0234
TPSA
54.3800
HBA / HBD
6 / 0
Rotatable bonds
7
Heavy atoms / rings
32 / 4
Activity summary
IC50 unknown 14.00000000 nM
1 activity record(s) imported
InChIKey
XVXCIBOJDBJSRF-UHFFFAOYSA-N
SMILES
COc1cnc(-c2ccccc2C(C)C)nc1N(C)CC1CCN(c2ccccn2)CC1
Aliases
BDBM771861 (preferred) US20250289799, Example 2 (source_name) BDBM771861 (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:BDBM771861 medium
; target=Ubiquitin carboxyl-terminal hydrolase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM771861 Open - 10.7270/Q2KS6X99
PubChem CID176244119 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cnc(-c2ccccc2C(C)C)nc1N(C)CC1CCN(c2ccccn2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB041063/BDB041063.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB041063/BDB041063.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB041063/BDB041063.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB041063/BDB041063.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB041063/BDB041063.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Ubiquitin carboxyl-terminal hydrolase 1
Q8TAF3
E3 ligase component 		BindingDB:BDBM771861 IC50 14 nM High DOI: 10.7270/Q2KS6X99 1