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US20250289799, Example 177

E3L041216
Internal ID: BDB041216
Activity data available Local docking-ready structure
Dock with Q8TAF3
Structure
/e3_file/ligand_db/generated/BDB041216/BDB041216.sdf
Basic Properties
Compound ID
E3L041216
Internal ID
BDB041216
Molecular formula
C24H33N7O2
Molecular weight
451.575000
Exact mass
451.269573
XLogP
3.6860
TPSA
81.4300
HBA / HBD
8 / 0
Rotatable bonds
8
Heavy atoms / rings
33 / 4
Activity summary
IC50 unknown 75.00000000 nM
1 activity record(s) imported
InChIKey
YFZDWXCDZMWQSO-UHFFFAOYSA-N
SMILES
COc1cnc(-c2c(OC)cnn2C(C)C)nc1N(C)CC1CCN(c2ccccn2)CC1
Aliases
BDBM772017 (preferred) US20250289799, Example 177 (source_name) BDBM772017 (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:BDBM772017 medium
; target=Ubiquitin carboxyl-terminal hydrolase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM772017 Open - 10.7270/Q2KS6X99
PubChem CID176244267 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cnc(-c2c(OC)cnn2C(C)C)nc1N(C)CC1CCN(c2ccccn2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB041216/BDB041216.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB041216/BDB041216.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB041216/BDB041216.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB041216/BDB041216.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB041216/BDB041216.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Ubiquitin carboxyl-terminal hydrolase 1
Q8TAF3
E3 ligase component 		BindingDB:BDBM772017 IC50 75 nM High DOI: 10.7270/Q2KS6X99 1