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N-(3-chloro-4-phenylphenyl)-2-imidazol-1-ylacetamide

E3L026623
Internal ID: BDB026623
Activity data available Local docking-ready structure
Dock with O60260
Structure
/e3_file/ligand_db/generated/BDB026623/BDB026623.sdf
Basic Properties
Compound ID
E3L026623
Internal ID
BDB026623
Molecular formula
C17H14ClN3O
Molecular weight
311.772000
Exact mass
311.082540
XLogP
3.8422
TPSA
46.9200
HBA / HBD
2 / 1
Rotatable bonds
4
Heavy atoms / rings
22 / 3
Activity summary
EC50 unknown 2000.00000000 nM
1 activity record(s) imported
InChIKey
GRHPIXGIWRQHPT-UHFFFAOYSA-N
SMILES
O=C(Cn1ccnc1)Nc1ccc(-c2ccccc2)c(Cl)c1
Aliases
BDBM562072 (preferred) N-(3-chloro-4-phenylphenyl)-2-imidazol-1-ylacetamide (source_name) BDBM562072 (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:BDBM562072 medium
; target=E3 ubiquitin-protein ligase parkin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM562072 Open - 10.7270/Q2B27ZHC
PubChem CID134220498 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(Cn1ccnc1)Nc1ccc(-c2ccccc2)c(Cl)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB026623/BDB026623.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB026623/BDB026623.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB026623/BDB026623.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB026623/BDB026623.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB026623/BDB026623.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase parkin
O60260
E3 ligase component 		BindingDB:BDBM562072 EC50 2000 nM Low DOI: 10.7270/Q2B27ZHC 1