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US20250289799, Example 199

E3L041238
Internal ID: BDB041238
Activity data available Local docking-ready structure
Dock with Q8TAF3
Structure
/e3_file/ligand_db/generated/BDB041238/BDB041238.sdf
Basic Properties
Compound ID
E3L041238
Internal ID
BDB041238
Molecular formula
C24H24F3N7O
Molecular weight
483.498000
Exact mass
483.199443
XLogP
5.0234
TPSA
82.6800
HBA / HBD
6 / 1
Rotatable bonds
7
Heavy atoms / rings
35 / 5
Activity summary
IC50 unknown 5.60000000 nM
1 activity record(s) imported
InChIKey
BDHZVONZIFUFFZ-UHFFFAOYSA-N
SMILES
COc1cnc(-c2c(C)cnn2C2CC2)nc1NCc1ccc(-c2nc(C(F)(F)F)cn2C)cc1
Aliases
BDBM772039 (preferred) US20250289799, Example 199 (source_name) BDBM772039 (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:BDBM772039 medium
; target=Ubiquitin carboxyl-terminal hydrolase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM772039 Open - 10.7270/Q2KS6X99
PubChem CID176244180 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cnc(-c2c(C)cnn2C2CC2)nc1NCc1ccc(-c2nc(C(F)(F)F)cn2C)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB041238/BDB041238.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB041238/BDB041238.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB041238/BDB041238.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB041238/BDB041238.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB041238/BDB041238.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Ubiquitin carboxyl-terminal hydrolase 1
Q8TAF3
E3 ligase component 		BindingDB:BDBM772039 IC50 5.6 nM Very high DOI: 10.7270/Q2KS6X99 1