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N-(2-Morpholin-4-yl-1,3-benzoxazol-6-yl)prop-2-enamide

E3L064126
Internal ID: BDB064126
Activity data available Local docking-ready structure
Dock with P09936
Structure
/e3_file/ligand_db/generated/BDB064126/BDB064126.sdf
Basic Properties
Compound ID
E3L064126
Internal ID
BDB064126
Molecular formula
C14H15N3O3
Molecular weight
273.292000
Exact mass
273.111341
XLogP
1.7889
TPSA
67.6000
HBA / HBD
5 / 1
Rotatable bonds
3
Heavy atoms / rings
20 / 3
Activity summary
IC50 > 500000.00000000 nM
1 activity record(s) imported
InChIKey
ZDSYPQCZLFCLGZ-UHFFFAOYSA-N
SMILES
C=CC(=O)Nc1ccc2nc(N3CCOCC3)oc2c1
Aliases
BDBM50628579 (preferred) N-(2-Morpholin-4-yl-1,3-benzoxazol-6-yl)prop-2-enamide (source_name) BDBM50628579 (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:BDBM50628579 medium
; target=Ubiquitin carboxyl-terminal hydrolase isozyme L1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50628579 Open - 10.1016/j.bmcl.2023.129458 PMID: 37634761
PubChem CID132327091 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C=CC(=O)Nc1ccc2nc(N3CCOCC3)oc2c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB064126/BDB064126.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB064126/BDB064126.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB064126/BDB064126.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB064126/BDB064126.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB064126/BDB064126.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Ubiquitin carboxyl-terminal hydrolase isozyme L1
P09936
E3 ligase component 		BindingDB:BDBM50628579 IC50 >500000 nM Low DOI: 10.1016/j.bmcl.2023.129458
PMID: 37634761 		1