< Back to small molecule database

US20250289799, Example 112

E3L041151
Internal ID: BDB041151
Activity data available Local docking-ready structure
Dock with Q8TAF3
Structure
/e3_file/ligand_db/generated/BDB041151/BDB041151.sdf
Basic Properties
Compound ID
E3L041151
Internal ID
BDB041151
Molecular formula
C30H35F3N6O2
Molecular weight
568.644000
Exact mass
568.277359
XLogP
6.7247
TPSA
94.9400
HBA / HBD
8 / 1
Rotatable bonds
9
Heavy atoms / rings
41 / 7
Activity summary
IC50 unknown 266.00000000 nM
1 activity record(s) imported
InChIKey
MLSCZANKHKJCPG-UHFFFAOYSA-N
SMILES
COc1ncnc(C2CC2)c1-c1ncc(OC(C)C)c(NCC23CCC(c4ccc(C(F)(F)F)cn4)(CC2)CC3)n1
Aliases
BDBM771952 (preferred) US20250289799, Example 112 (source_name) BDBM771952 (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:BDBM771952 medium
; target=Ubiquitin carboxyl-terminal hydrolase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM771952 Open - 10.7270/Q2KS6X99
PubChem CID176244222 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ncnc(C2CC2)c1-c1ncc(OC(C)C)c(NCC23CCC(c4ccc(C(F)(F)F)cn4)(CC2)CC3)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB041151/BDB041151.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB041151/BDB041151.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB041151/BDB041151.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB041151/BDB041151.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB041151/BDB041151.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Ubiquitin carboxyl-terminal hydrolase 1
Q8TAF3
E3 ligase component
BindingDB:BDBM771952 IC50 266 nM Moderate DOI: 10.7270/Q2KS6X99 1