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US20250289799, Example 97

E3L041136
Internal ID: BDB041136
Activity data available Local docking-ready structure
Dock with Q8TAF3
Structure
/e3_file/ligand_db/generated/BDB041136/BDB041136.sdf
Basic Properties
Compound ID
E3L041136
Internal ID
BDB041136
Molecular formula
C26H30N6O3
Molecular weight
474.565000
Exact mass
474.237939
XLogP
3.8470
TPSA
102.3600
HBA / HBD
8 / 1
Rotatable bonds
8
Heavy atoms / rings
35 / 5
Activity summary
IC50 unknown 263.00000000 nM
1 activity record(s) imported
InChIKey
CXZSWVMSSIIGEW-UHFFFAOYSA-N
SMILES
COc1cnc(-c2c(OC)ncnc2C2CC2)nc1NCc1ccc2c(c1)CCN(C(C)C)C2=O
Aliases
BDBM771937 (preferred) US20250289799, Example 97 (source_name) BDBM771937 (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:BDBM771937 medium
; target=Ubiquitin carboxyl-terminal hydrolase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM771937 Open - 10.7270/Q2KS6X99
PubChem CID176244230 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cnc(-c2c(OC)ncnc2C2CC2)nc1NCc1ccc2c(c1)CCN(C(C)C)C2=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB041136/BDB041136.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB041136/BDB041136.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB041136/BDB041136.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB041136/BDB041136.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB041136/BDB041136.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Ubiquitin carboxyl-terminal hydrolase 1
Q8TAF3
E3 ligase component 		BindingDB:BDBM771937 IC50 263 nM Moderate DOI: 10.7270/Q2KS6X99 1