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US20250289799, Example 10

E3L041071
Internal ID: BDB041071
Activity data available Local docking-ready structure
Dock with Q8TAF3
Structure
/e3_file/ligand_db/generated/BDB041071/BDB041071.sdf
Basic Properties
Compound ID
E3L041071
Internal ID
BDB041071
Molecular formula
C25H29N7O2
Molecular weight
459.554000
Exact mass
459.238273
XLogP
3.3300
TPSA
89.3900
HBA / HBD
9 / 0
Rotatable bonds
6
Heavy atoms / rings
34 / 6
Activity summary
IC50 unknown 564.00000000 nM
1 activity record(s) imported
InChIKey
JBMKXFNCMUTDDG-UHFFFAOYSA-N
SMILES
COc1ncnc(C2CC2)c1-c1ncc2c(n1)N(CC1CCN(c3ccccn3)CC1)CCO2
Aliases
BDBM771869 (preferred) US20250289799, Example 10 (source_name) BDBM771869 (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:BDBM771869 medium
; target=Ubiquitin carboxyl-terminal hydrolase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM771869 Open - 10.7270/Q2KS6X99
PubChem CID176244319 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ncnc(C2CC2)c1-c1ncc2c(n1)N(CC1CCN(c3ccccn3)CC1)CCO2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB041071/BDB041071.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB041071/BDB041071.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB041071/BDB041071.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB041071/BDB041071.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB041071/BDB041071.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Ubiquitin carboxyl-terminal hydrolase 1
Q8TAF3
E3 ligase component 		BindingDB:BDBM771869 IC50 564 nM Moderate DOI: 10.7270/Q2KS6X99 1