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US20250289799, Example 205

E3L041244
Internal ID: BDB041244
Activity data available Local docking-ready structure
Dock with Q8TAF3
Structure
/e3_file/ligand_db/generated/BDB041244/BDB041244.sdf
Basic Properties
Compound ID
E3L041244
Internal ID
BDB041244
Molecular formula
C24H24F3N7O2
Molecular weight
499.497000
Exact mass
499.194358
XLogP
4.8071
TPSA
94.1200
HBA / HBD
7 / 1
Rotatable bonds
7
Heavy atoms / rings
36 / 5
Activity summary
IC50 unknown 43.00000000 nM
1 activity record(s) imported
InChIKey
OJLXTFCQRVJVCY-UHFFFAOYSA-N
SMILES
COc1cnc(-c2c(C)cnn2C2CC2)nc1N(O)Cc1ccc(-c2nc(C(F)(F)F)cn2C)cc1
Aliases
BDBM772045 (preferred) US20250289799, Example 205 (source_name) BDBM772045 (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:BDBM772045 medium
; target=Ubiquitin carboxyl-terminal hydrolase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM772045 Open - 10.7270/Q2KS6X99
PubChem CID175444712 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cnc(-c2c(C)cnn2C2CC2)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/BDB041244/BDB041244.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB041244/BDB041244.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB041244/BDB041244.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB041244/BDB041244.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB041244/BDB041244.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Ubiquitin carboxyl-terminal hydrolase 1
Q8TAF3
E3 ligase component 		BindingDB:BDBM772045 IC50 43 nM High DOI: 10.7270/Q2KS6X99 1