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US20250289799, Example 23

E3L041080
Internal ID: BDB041080
Activity data available Local docking-ready structure
Dock with Q8TAF3
Structure
/e3_file/ligand_db/generated/BDB041080/BDB041080.sdf
Basic Properties
Compound ID
E3L041080
Internal ID
BDB041080
Molecular formula
C29H33F3N4O
Molecular weight
510.604000
Exact mass
510.260646
XLogP
7.3935
TPSA
59.9300
HBA / HBD
5 / 1
Rotatable bonds
7
Heavy atoms / rings
37 / 6
Activity summary
IC50 unknown 33.00000000 nM
1 activity record(s) imported
InChIKey
DUCBLOUCIFJDGK-UHFFFAOYSA-N
SMILES
COc1cnc(-c2ccccc2C(C)C)nc1NCC12CCC(c3ccc(C(F)(F)F)cn3)(CC1)CC2
Aliases
BDBM771881 (preferred) US20250289799, Example 23 (source_name) BDBM771881 (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:BDBM771881 medium
; target=Ubiquitin carboxyl-terminal hydrolase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM771881 Open - 10.7270/Q2KS6X99
PubChem CID176244216 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cnc(-c2ccccc2C(C)C)nc1NCC12CCC(c3ccc(C(F)(F)F)cn3)(CC1)CC2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB041080/BDB041080.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB041080/BDB041080.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB041080/BDB041080.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB041080/BDB041080.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB041080/BDB041080.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Ubiquitin carboxyl-terminal hydrolase 1
Q8TAF3
E3 ligase component
BindingDB:BDBM771881 IC50 33 nM High DOI: 10.7270/Q2KS6X99 1