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US20250289799, Example 131

E3L041170
Internal ID: BDB041170
Activity data available Local docking-ready structure
Dock with Q8TAF3
Structure
/e3_file/ligand_db/generated/BDB041170/BDB041170.sdf
Basic Properties
Compound ID
E3L041170
Internal ID
BDB041170
Molecular formula
C25H21F3N8O
Molecular weight
506.492000
Exact mass
506.179042
XLogP
4.7227
TPSA
114.4300
HBA / HBD
8 / 1
Rotatable bonds
7
Heavy atoms / rings
37 / 5
Activity summary
IC50 unknown 7.40000000 nM
1 activity record(s) imported
InChIKey
JMEDKCLMXAJDMF-UHFFFAOYSA-N
SMILES
COc1ncnc(C2CC2)c1-c1ncc(C#N)c(NCc2ccc(-c3nc(C(F)(F)F)cn3C)cc2)n1
Aliases
BDBM771971 (preferred) US20250289799, Example 131 (source_name) BDBM771971 (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:BDBM771971 medium
; target=Ubiquitin carboxyl-terminal hydrolase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM771971 Open - 10.7270/Q2KS6X99
PubChem CID165400951 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ncnc(C2CC2)c1-c1ncc(C#N)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/BDB041170/BDB041170.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB041170/BDB041170.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB041170/BDB041170.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB041170/BDB041170.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB041170/BDB041170.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Ubiquitin carboxyl-terminal hydrolase 1
Q8TAF3
E3 ligase component 		BindingDB:BDBM771971 IC50 7.4 nM Very high DOI: 10.7270/Q2KS6X99 1