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US20250289799, Example 41

E3L041097
Internal ID: BDB041097
Activity data available Local docking-ready structure
Dock with Q8TAF3
Structure
/e3_file/ligand_db/generated/BDB041097/BDB041097.sdf
Basic Properties
Compound ID
E3L041097
Internal ID
BDB041097
Molecular formula
C28H29N5O4
Molecular weight
499.571000
Exact mass
499.221954
XLogP
3.6487
TPSA
113.5200
HBA / HBD
7 / 2
Rotatable bonds
7
Heavy atoms / rings
37 / 5
Activity summary
IC50 unknown 1261.00000000 nM
1 activity record(s) imported
InChIKey
FUJBQMDQMGTBEO-UHFFFAOYSA-N
SMILES
COc1cnc(-c2ccccc2C(C)C)nc1NCc1ccc2c(c1)CN(C1CCC(=O)NC1=O)C2=O
Aliases
BDBM771898 (preferred) US20250289799, Example 41 (source_name) BDBM771898 (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:BDBM771898 medium
; target=Ubiquitin carboxyl-terminal hydrolase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM771898 Open - 10.7270/Q2KS6X99
PubChem CID176244135 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cnc(-c2ccccc2C(C)C)nc1NCc1ccc2c(c1)CN(C1CCC(=O)NC1=O)C2=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB041097/BDB041097.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB041097/BDB041097.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB041097/BDB041097.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB041097/BDB041097.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB041097/BDB041097.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Ubiquitin carboxyl-terminal hydrolase 1
Q8TAF3
E3 ligase component 		BindingDB:BDBM771898 IC50 1261 nM Low DOI: 10.7270/Q2KS6X99 1