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BDBM50628577

E3L064124
Internal ID: BDB064124
Activity data available Local docking-ready structure
Dock with P09936
Structure
/e3_file/ligand_db/generated/BDB064124/BDB064124.sdf
Basic Properties
Compound ID
E3L064124
Internal ID
BDB064124
Molecular formula
C16H20F3N3O
Molecular weight
327.350000
Exact mass
327.155847
XLogP
2.2594
TPSA
35.5800
HBA / HBD
3 / 1
Rotatable bonds
4
Heavy atoms / rings
23 / 2
Activity summary
IC50 > 500000.00000000 nM
1 activity record(s) imported
InChIKey
IHMNHCKSGIIMJX-UHFFFAOYSA-N
SMILES
C=CC(=O)NCc1cc(C(F)(F)F)ccc1N1CCN(C)CC1
Aliases
BDBM50628577 (preferred) N-{[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]methyl}prop-2-enamide (source_name) BDBM50628577 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
P09936 UCHL1
Ubiquitin carboxyl-terminal hydrolase isozyme L1		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50628577 medium
; target=Ubiquitin carboxyl-terminal hydrolase isozyme L1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50628577 Open - 10.1016/j.bmcl.2023.129458 PMID: 37634761
PubChem CID121582006 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C=CC(=O)NCc1cc(C(F)(F)F)ccc1N1CCN(C)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB064124/BDB064124.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB064124/BDB064124.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB064124/BDB064124.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB064124/BDB064124.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB064124/BDB064124.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Ubiquitin carboxyl-terminal hydrolase isozyme L1
P09936
E3 ligase component 		BindingDB:BDBM50628577 IC50 >500000 nM Low DOI: 10.1016/j.bmcl.2023.129458
PMID: 37634761 		1