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US20250289799, Example 95

E3L041134
Internal ID: BDB041134
Activity data available Local docking-ready structure
Dock with Q8TAF3
Structure
/e3_file/ligand_db/generated/BDB041134/BDB041134.sdf
Basic Properties
Compound ID
E3L041134
Internal ID
BDB041134
Molecular formula
C24H29F3N8O2
Molecular weight
518.544000
Exact mass
518.236557
XLogP
3.9090
TPSA
103.1100
HBA / HBD
9 / 1
Rotatable bonds
8
Heavy atoms / rings
37 / 5
Activity summary
IC50 unknown 8.40000000 nM
1 activity record(s) imported
InChIKey
AQGJCMOJKXVHOM-UHFFFAOYSA-N
SMILES
COc1cnc(-c2c(OC)ncnc2C2CC2)nc1NCC1CCN(c2nc(C(F)(F)F)cn2C)CC1
Aliases
BDBM771935 (preferred) US20250289799, Example 95 (source_name) BDBM771935 (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:BDBM771935 medium
; target=Ubiquitin carboxyl-terminal hydrolase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM771935 Open - 10.7270/Q2KS6X99
PubChem CID176244174 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cnc(-c2c(OC)ncnc2C2CC2)nc1NCC1CCN(c2nc(C(F)(F)F)cn2C)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB041134/BDB041134.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB041134/BDB041134.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB041134/BDB041134.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB041134/BDB041134.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB041134/BDB041134.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Ubiquitin carboxyl-terminal hydrolase 1
Q8TAF3
E3 ligase component 		BindingDB:BDBM771935 IC50 8.4 nM Very high DOI: 10.7270/Q2KS6X99 1