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US20250289799, Example 206

E3L041245
Internal ID: BDB041245
Activity data available Local docking-ready structure
Dock with Q8TAF3
Structure
/e3_file/ligand_db/generated/BDB041245/BDB041245.sdf
Basic Properties
Compound ID
E3L041245
Internal ID
BDB041245
Molecular formula
C26H23F3N8O2
Molecular weight
536.518000
Exact mass
536.189607
XLogP
4.7352
TPSA
114.8700
HBA / HBD
9 / 0
Rotatable bonds
8
Heavy atoms / rings
39 / 5
Activity summary
IC50 unknown 3.50000000 nM
1 activity record(s) imported
InChIKey
IKFOMFDXNMVTCF-UHFFFAOYSA-N
SMILES
COc1cnc(-c2c(OC)ncnc2C2CC2)nc1N(C#N)Cc1ccc(-c2nc(C(F)(F)F)cn2C)cc1
Aliases
BDBM772046 (preferred) US20250289799, Example 206 (source_name) BDBM772046 (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:BDBM772046 medium
; target=Ubiquitin carboxyl-terminal hydrolase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM772046 Open - 10.7270/Q2KS6X99
PubChem CID175907423 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cnc(-c2c(OC)ncnc2C2CC2)nc1N(C#N)Cc1ccc(-c2nc(C(F)(F)F)cn2C)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB041245/BDB041245.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB041245/BDB041245.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB041245/BDB041245.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB041245/BDB041245.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB041245/BDB041245.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Ubiquitin carboxyl-terminal hydrolase 1
Q8TAF3
E3 ligase component 		BindingDB:BDBM772046 IC50 3.5 nM Very high DOI: 10.7270/Q2KS6X99 1