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US20250289799, Example 85

E3L041124
Internal ID: BDB041124
Activity data available Local docking-ready structure
Dock with Q8TAF3
Structure
/e3_file/ligand_db/generated/BDB041124/BDB041124.sdf
Basic Properties
Compound ID
E3L041124
Internal ID
BDB041124
Molecular formula
C27H24F3N5
Molecular weight
475.518000
Exact mass
475.198380
XLogP
6.2797
TPSA
55.6300
HBA / HBD
4 / 1
Rotatable bonds
6
Heavy atoms / rings
35 / 4
Activity summary
IC50 unknown 0.47000000 nM
1 activity record(s) imported
InChIKey
MLSWUXJGLQVYPB-UHFFFAOYSA-N
SMILES
C#Cc1cnc(-c2ccccc2C(C)C)nc1NCc1ccc(-c2nc(C(F)(F)F)cn2C)cc1
Aliases
BDBM771925 (preferred) US20250289799, Example 85 (source_name) BDBM771925 (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:BDBM771925 medium
; target=Ubiquitin carboxyl-terminal hydrolase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM771925 Open - 10.7270/Q2KS6X99
PubChem CID176244116 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C#Cc1cnc(-c2ccccc2C(C)C)nc1NCc1ccc(-c2nc(C(F)(F)F)cn2C)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB041124/BDB041124.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB041124/BDB041124.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB041124/BDB041124.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB041124/BDB041124.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB041124/BDB041124.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Ubiquitin carboxyl-terminal hydrolase 1
Q8TAF3
E3 ligase component 		BindingDB:BDBM771925 IC50 0.47 nM Very high DOI: 10.7270/Q2KS6X99 1