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US20250289799, Example 63

E3L041102
Internal ID: BDB041102
Activity data available Local docking-ready structure
Dock with Q8TAF3
Structure
/e3_file/ligand_db/generated/BDB041102/BDB041102.sdf
Basic Properties
Compound ID
E3L041102
Internal ID
BDB041102
Molecular formula
C26H32N4O
Molecular weight
416.569000
Exact mass
416.257612
XLogP
6.0565
TPSA
59.9300
HBA / HBD
5 / 1
Rotatable bonds
7
Heavy atoms / rings
31 / 4
Activity summary
IC50 unknown 3.30000000 nM
1 activity record(s) imported
InChIKey
LUOJDMDAHOHUQE-UHFFFAOYSA-N
SMILES
COc1cnc(-c2ccccc2C(C)C)nc1NCC1CCC(c2ccccn2)CC1
Aliases
BDBM771903 (preferred) US20250289799, Example 63 (source_name) BDBM771903 (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:BDBM771903 medium
; target=Ubiquitin carboxyl-terminal hydrolase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM771903 Open - 10.7270/Q2KS6X99
PubChem CID176244234 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cnc(-c2ccccc2C(C)C)nc1NCC1CCC(c2ccccn2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB041102/BDB041102.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB041102/BDB041102.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB041102/BDB041102.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB041102/BDB041102.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB041102/BDB041102.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Ubiquitin carboxyl-terminal hydrolase 1
Q8TAF3
E3 ligase component 		BindingDB:BDBM771903 IC50 3.3 nM Very high DOI: 10.7270/Q2KS6X99 1