< Back to small molecule database

US20250289799, Example 204

E3L041243
Internal ID: BDB041243
Activity data available Local docking-ready structure
Dock with Q8TAF3
Structure
/e3_file/ligand_db/generated/BDB041243/BDB041243.sdf
Basic Properties
Compound ID
E3L041243
Internal ID
BDB041243
Molecular formula
C25H24F3N7O3
Molecular weight
527.507000
Exact mass
527.189272
XLogP
4.6433
TPSA
111.3100
HBA / HBD
9 / 1
Rotatable bonds
8
Heavy atoms / rings
38 / 5
Activity summary
IC50 unknown 25.00000000 nM
1 activity record(s) imported
InChIKey
HPYSSIJSHKEZAG-UHFFFAOYSA-N
SMILES
COc1cnc(-c2c(OC)ncnc2C2CC2)nc1N(O)Cc1ccc(-c2nc(C(F)(F)F)cn2C)cc1
Aliases
BDBM772044 (preferred) US20250289799, Example 204 (source_name) BDBM772044 (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:BDBM772044 medium
; target=Ubiquitin carboxyl-terminal hydrolase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM772044 Open - 10.7270/Q2KS6X99
PubChem CID175444710 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cnc(-c2c(OC)ncnc2C2CC2)nc1N(O)Cc1ccc(-c2nc(C(F)(F)F)cn2C)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB041243/BDB041243.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB041243/BDB041243.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB041243/BDB041243.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB041243/BDB041243.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB041243/BDB041243.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Ubiquitin carboxyl-terminal hydrolase 1
Q8TAF3
E3 ligase component 		BindingDB:BDBM772044 IC50 25 nM High DOI: 10.7270/Q2KS6X99 1