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US20250289799, Example 80

E3L041119
Internal ID: BDB041119
Activity data available Local docking-ready structure
Dock with Q8TAF3
Structure
/e3_file/ligand_db/generated/BDB041119/BDB041119.sdf
Basic Properties
Compound ID
E3L041119
Internal ID
BDB041119
Molecular formula
C27H29N3O3
Molecular weight
443.547000
Exact mass
443.220892
XLogP
6.1815
TPSA
69.4100
HBA / HBD
6 / 1
Rotatable bonds
8
Heavy atoms / rings
33 / 5
Activity summary
IC50 unknown 26.00000000 nM
1 activity record(s) imported
InChIKey
ARAJFCDWIZGRMF-UHFFFAOYSA-N
SMILES
COC1CC(Oc2ccc(CNc3nc(-c4ccccc4C(C)C)nc4ccoc34)cc2)C1
Aliases
BDBM771920 (preferred) US20250289799, Example 80 (source_name) BDBM771920 (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:BDBM771920 medium
; target=Ubiquitin carboxyl-terminal hydrolase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM771920 Open - 10.7270/Q2KS6X99
PubChem CID176244165 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC1CC(Oc2ccc(CNc3nc(-c4ccccc4C(C)C)nc4ccoc34)cc2)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB041119/BDB041119.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB041119/BDB041119.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB041119/BDB041119.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB041119/BDB041119.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB041119/BDB041119.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Ubiquitin carboxyl-terminal hydrolase 1
Q8TAF3
E3 ligase component 		BindingDB:BDBM771920 IC50 26 nM High DOI: 10.7270/Q2KS6X99 1