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US20250289799, Example 77

E3L041116
Internal ID: BDB041116
Activity data available Local docking-ready structure
Dock with Q8TAF3
Structure
/e3_file/ligand_db/generated/BDB041116/BDB041116.sdf
Basic Properties
Compound ID
E3L041116
Internal ID
BDB041116
Molecular formula
C26H26N4O2
Molecular weight
426.520000
Exact mass
426.205576
XLogP
5.2534
TPSA
71.2600
HBA / HBD
5 / 1
Rotatable bonds
5
Heavy atoms / rings
32 / 5
Activity summary
IC50 unknown 28.00000000 nM
1 activity record(s) imported
InChIKey
IWUYLZJTWCWSGY-UHFFFAOYSA-N
SMILES
CC(C)c1ccccc1-c1nc(NCc2ccc3c(c2)CCN(C)C3=O)c2occc2n1
Aliases
BDBM771917 (preferred) US20250289799, Example 77 (source_name) BDBM771917 (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:BDBM771917 medium
; target=Ubiquitin carboxyl-terminal hydrolase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM771917 Open - 10.7270/Q2KS6X99
PubChem CID176244194 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)c1ccccc1-c1nc(NCc2ccc3c(c2)CCN(C)C3=O)c2occc2n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB041116/BDB041116.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB041116/BDB041116.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB041116/BDB041116.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB041116/BDB041116.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB041116/BDB041116.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Ubiquitin carboxyl-terminal hydrolase 1
Q8TAF3
E3 ligase component 		BindingDB:BDBM771917 IC50 28 nM High DOI: 10.7270/Q2KS6X99 1