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US20250289799, Example 148

E3L041187
Internal ID: BDB041187
Activity data available Local docking-ready structure
Dock with Q8TAF3
Structure
/e3_file/ligand_db/generated/BDB041187/BDB041187.sdf
Basic Properties
Compound ID
E3L041187
Internal ID
BDB041187
Molecular formula
C27H33F3N6O
Molecular weight
514.596000
Exact mass
514.266794
XLogP
6.3559
TPSA
77.7500
HBA / HBD
6 / 1
Rotatable bonds
7
Heavy atoms / rings
37 / 6
Activity summary
IC50 unknown 1046.00000000 nM
1 activity record(s) imported
InChIKey
LKZPKIMGGMTVRT-UHFFFAOYSA-N
SMILES
COc1cnc(-c2c(C)ncn2C(C)C)nc1NCC12CCC(c3ccc(C(F)(F)F)cn3)(CC1)CC2
Aliases
BDBM771988 (preferred) US20250289799, Example 148 (source_name) BDBM771988 (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:BDBM771988 medium
; target=Ubiquitin carboxyl-terminal hydrolase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM771988 Open - 10.7270/Q2KS6X99
PubChem CID176244169 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cnc(-c2c(C)ncn2C(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/BDB041187/BDB041187.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB041187/BDB041187.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB041187/BDB041187.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB041187/BDB041187.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB041187/BDB041187.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Ubiquitin carboxyl-terminal hydrolase 1
Q8TAF3
E3 ligase component
BindingDB:BDBM771988 IC50 1046 nM Low DOI: 10.7270/Q2KS6X99 1