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US20250289799, Example 5

E3L041066
Internal ID: BDB041066
Activity data available Local docking-ready structure
Dock with Q8TAF3
Structure
/e3_file/ligand_db/generated/BDB041066/BDB041066.sdf
Basic Properties
Compound ID
E3L041066
Internal ID
BDB041066
Molecular formula
C25H31N5O
Molecular weight
417.557000
Exact mass
417.252861
XLogP
4.9991
TPSA
63.1700
HBA / HBD
6 / 1
Rotatable bonds
7
Heavy atoms / rings
31 / 4
Activity summary
IC50 unknown 7.60000000 nM
1 activity record(s) imported
InChIKey
XMGCDPDLTQXCIO-UHFFFAOYSA-N
SMILES
COc1cnc(-c2ccccc2C(C)C)nc1NCC1CCN(c2ccccn2)CC1
Aliases
BDBM771864 (preferred) US20250289799, Example 5 (source_name) BDBM771864 (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:BDBM771864 medium
; target=Ubiquitin carboxyl-terminal hydrolase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM771864 Open - 10.7270/Q2KS6X99
PubChem CID176244187 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cnc(-c2ccccc2C(C)C)nc1NCC1CCN(c2ccccn2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB041066/BDB041066.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB041066/BDB041066.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB041066/BDB041066.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB041066/BDB041066.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB041066/BDB041066.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Ubiquitin carboxyl-terminal hydrolase 1
Q8TAF3
E3 ligase component 		BindingDB:BDBM771864 IC50 7.6 nM Very high DOI: 10.7270/Q2KS6X99 1