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US20250289799, Example 142

E3L041181
Internal ID: BDB041181
Activity data available Local docking-ready structure
Dock with Q8TAF3
Structure
/e3_file/ligand_db/generated/BDB041181/BDB041181.sdf
Basic Properties
Compound ID
E3L041181
Internal ID
BDB041181
Molecular formula
C26H26F3N7O3
Molecular weight
541.534000
Exact mass
541.204922
XLogP
4.8155
TPSA
100.3100
HBA / HBD
9 / 0
Rotatable bonds
9
Heavy atoms / rings
39 / 5
Activity summary
IC50 unknown 25.00000000 nM
1 activity record(s) imported
InChIKey
FXISMXFIIGMYTK-UHFFFAOYSA-N
SMILES
COc1cnc(-c2c(OC)ncnc2C2CC2)nc1N(Cc1ccc(-c2nc(C(F)(F)F)cn2C)cc1)OC
Aliases
BDBM771982 (preferred) US20250289799, Example 142 (source_name) BDBM771982 (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:BDBM771982 medium
; target=Ubiquitin carboxyl-terminal hydrolase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM771982 Open - 10.7270/Q2KS6X99
PubChem CID176244225 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cnc(-c2c(OC)ncnc2C2CC2)nc1N(Cc1ccc(-c2nc(C(F)(F)F)cn2C)cc1)OC keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB041181/BDB041181.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB041181/BDB041181.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB041181/BDB041181.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB041181/BDB041181.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB041181/BDB041181.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Ubiquitin carboxyl-terminal hydrolase 1
Q8TAF3
E3 ligase component 		BindingDB:BDBM771982 IC50 25 nM High DOI: 10.7270/Q2KS6X99 1