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US20250289799, Example 190

E3L041229
Internal ID: BDB041229
Activity data available Local docking-ready structure
Dock with Q8TAF3
Structure
/e3_file/ligand_db/generated/BDB041229/BDB041229.sdf
Basic Properties
Compound ID
E3L041229
Internal ID
BDB041229
Molecular formula
C24H23F5N6O2
Molecular weight
522.478000
Exact mass
522.180265
XLogP
6.1962
TPSA
90.8900
HBA / HBD
7 / 1
Rotatable bonds
8
Heavy atoms / rings
37 / 4
Activity summary
IC50 unknown 33.00000000 nM
1 activity record(s) imported
InChIKey
HJKPOIKPRMLBRL-UHFFFAOYSA-N
SMILES
Cc1noc(C(C)C)c1-c1ncc(OC(F)F)c(NCc2ccc(-c3nc(C(F)(F)F)cn3C)cc2)n1
Aliases
BDBM772030 (preferred) US20250289799, Example 190 (source_name) BDBM772030 (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:BDBM772030 medium
; target=Ubiquitin carboxyl-terminal hydrolase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM772030 Open - 10.7270/Q2KS6X99
PubChem CID176244091 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1noc(C(C)C)c1-c1ncc(OC(F)F)c(NCc2ccc(-c3nc(C(F)(F)F)cn3C)cc2)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB041229/BDB041229.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB041229/BDB041229.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB041229/BDB041229.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB041229/BDB041229.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB041229/BDB041229.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Ubiquitin carboxyl-terminal hydrolase 1
Q8TAF3
E3 ligase component 		BindingDB:BDBM772030 IC50 33 nM High DOI: 10.7270/Q2KS6X99 1