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US20250289799, Example 11

E3L041072
Internal ID: BDB041072
Activity data available Local docking-ready structure
Dock with Q8TAF3
Structure
/e3_file/ligand_db/generated/BDB041072/BDB041072.sdf
Basic Properties
Compound ID
E3L041072
Internal ID
BDB041072
Molecular formula
C27H26N6O
Molecular weight
450.546000
Exact mass
450.216809
XLogP
5.5974
TPSA
77.2300
HBA / HBD
6 / 1
Rotatable bonds
7
Heavy atoms / rings
34 / 5
Activity summary
IC50 unknown 22.00000000 nM
1 activity record(s) imported
InChIKey
WNKQUKOROKGJOK-UHFFFAOYSA-N
SMILES
COc1cnc(-c2ccccc2C(C)C)nc1NCc1ccc(-c2nccn3ccnc23)cc1
Aliases
BDBM771870 (preferred) US20250289799, Example 11 (source_name) BDBM771870 (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:BDBM771870 medium
; target=Ubiquitin carboxyl-terminal hydrolase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM771870 Open - 10.7270/Q2KS6X99
PubChem CID176244209 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cnc(-c2ccccc2C(C)C)nc1NCc1ccc(-c2nccn3ccnc23)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB041072/BDB041072.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB041072/BDB041072.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB041072/BDB041072.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB041072/BDB041072.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB041072/BDB041072.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Ubiquitin carboxyl-terminal hydrolase 1
Q8TAF3
E3 ligase component 		BindingDB:BDBM771870 IC50 22 nM High DOI: 10.7270/Q2KS6X99 1