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US20250289799, Example 120

E3L041159
Internal ID: BDB041159
Activity data available Local docking-ready structure
Dock with Q8TAF3
Structure
/e3_file/ligand_db/generated/BDB041159/BDB041159.sdf
Basic Properties
Compound ID
E3L041159
Internal ID
BDB041159
Molecular formula
C27H24F3N7O3
Molecular weight
551.529000
Exact mass
551.189272
XLogP
5.6058
TPSA
113.0100
HBA / HBD
9 / 1
Rotatable bonds
8
Heavy atoms / rings
40 / 6
Activity summary
IC50 unknown 8.90000000 nM
1 activity record(s) imported
InChIKey
ZTNYEZZUKQDTAD-UHFFFAOYSA-N
SMILES
COc1cc(CNc2nc(-c3c(OC)ncnc3C3CC3)nc3ccoc23)ccc1-c1nc(C(F)(F)F)cn1C
Aliases
BDBM771960 (preferred) US20250289799, Example 120 (source_name) BDBM771960 (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:BDBM771960 medium
; target=Ubiquitin carboxyl-terminal hydrolase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM771960 Open - 10.7270/Q2KS6X99
PubChem CID176244274 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc(CNc2nc(-c3c(OC)ncnc3C3CC3)nc3ccoc23)ccc1-c1nc(C(F)(F)F)cn1C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB041159/BDB041159.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB041159/BDB041159.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB041159/BDB041159.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB041159/BDB041159.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB041159/BDB041159.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Ubiquitin carboxyl-terminal hydrolase 1
Q8TAF3
E3 ligase component
BindingDB:BDBM771960 IC50 8.9 nM Very high DOI: 10.7270/Q2KS6X99 1