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US20250289799, Example 216

E3L041252
Internal ID: BDB041252
Activity data available Local docking-ready structure
Dock with Q8TAF3
Structure
/e3_file/ligand_db/generated/BDB041252/BDB041252.sdf
Basic Properties
Compound ID
E3L041252
Internal ID
BDB041252
Molecular formula
C29H28F3N7O2
Molecular weight
563.584000
Exact mass
563.225658
XLogP
4.4799
TPSA
99.8700
HBA / HBD
8 / 1
Rotatable bonds
9
Heavy atoms / rings
41 / 11
Activity summary
IC50 unknown 1.40000000 nM
1 activity record(s) imported
InChIKey
UTRIMUMRRHBFFU-UHFFFAOYSA-N
SMILES
COc1cnc(-c2c(OC)ncnc2C2CC2)nc1NCC12C3C4C1C1C2C3C41c1nc(C(F)(F)F)cn1C1CC1
Aliases
BDBM772053 (preferred) US20250289799, Example 216 (source_name) BDBM772053 (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:BDBM772053 medium
; target=Ubiquitin carboxyl-terminal hydrolase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM772053 Open - 10.7270/Q2KS6X99
PubChem CID176204098 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cnc(-c2c(OC)ncnc2C2CC2)nc1NCC12C3C4C1C1C2C3C41c1nc(C(F)(F)F)cn1C1CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB041252/BDB041252.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB041252/BDB041252.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB041252/BDB041252.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB041252/BDB041252.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB041252/BDB041252.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Ubiquitin carboxyl-terminal hydrolase 1
Q8TAF3
E3 ligase component 		BindingDB:BDBM772053 IC50 1.4 nM Very high DOI: 10.7270/Q2KS6X99 1