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N-(4-tert-butylsulfanylphenyl)-2-imidazol-1-ylacetamide

E3L026620
Internal ID: BDB026620
Activity data available Local docking-ready structure
Dock with O60260
Structure
/e3_file/ligand_db/generated/BDB026620/BDB026620.sdf
Basic Properties
Compound ID
E3L026620
Internal ID
BDB026620
Molecular formula
C15H19N3OS
Molecular weight
289.404000
Exact mass
289.124883
XLogP
3.4124
TPSA
46.9200
HBA / HBD
3 / 1
Rotatable bonds
4
Heavy atoms / rings
20 / 2
Activity summary
EC50 unknown 405.00000000 nM
1 activity record(s) imported
InChIKey
FWXAVPABAPXWOA-UHFFFAOYSA-N
SMILES
CC(C)(C)Sc1ccc(NC(=O)Cn2ccnc2)cc1
Aliases
BDBM562069 (preferred) N-(4-tert-butylsulfanylphenyl)-2-imidazol-1-ylacetamide (source_name) BDBM562069 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
O60260 PRKN;PARK2
E3 ubiquitin-protein ligase parkin		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM562069 medium
; target=E3 ubiquitin-protein ligase parkin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM562069 Open - 10.7270/Q2B27ZHC
PubChem CID134220500 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)(C)Sc1ccc(NC(=O)Cn2ccnc2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB026620/BDB026620.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB026620/BDB026620.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB026620/BDB026620.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB026620/BDB026620.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB026620/BDB026620.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase parkin
O60260
E3 ligase component 		BindingDB:BDBM562069 EC50 405 nM Moderate DOI: 10.7270/Q2B27ZHC 1