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US20250289799, Example 136

E3L041175
Internal ID: BDB041175
Activity data available Local docking-ready structure
Dock with Q8TAF3
Structure
/e3_file/ligand_db/generated/BDB041175/BDB041175.sdf
Basic Properties
Compound ID
E3L041175
Internal ID
BDB041175
Molecular formula
C26H24F5N7O3
Molecular weight
577.514000
Exact mass
577.186079
XLogP
5.4610
TPSA
109.1000
HBA / HBD
9 / 1
Rotatable bonds
10
Heavy atoms / rings
41 / 5
Activity summary
IC50 unknown 17.00000000 nM
1 activity record(s) imported
InChIKey
XROZNNHDQFNGSQ-UHFFFAOYSA-N
SMILES
COc1cc(-c2nc(C(F)(F)F)cn2C)ccc1CNc1nc(-c2c(OC)ncnc2C2CC2)ncc1OC(F)F
Aliases
BDBM771976 (preferred) US20250289799, Example 136 (source_name) BDBM771976 (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:BDBM771976 medium
; target=Ubiquitin carboxyl-terminal hydrolase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM771976 Open - 10.7270/Q2KS6X99
PubChem CID176244314 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc(-c2nc(C(F)(F)F)cn2C)ccc1CNc1nc(-c2c(OC)ncnc2C2CC2)ncc1OC(F)F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB041175/BDB041175.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB041175/BDB041175.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB041175/BDB041175.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB041175/BDB041175.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB041175/BDB041175.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Ubiquitin carboxyl-terminal hydrolase 1
Q8TAF3
E3 ligase component
BindingDB:BDBM771976 IC50 17 nM High DOI: 10.7270/Q2KS6X99 1