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BDBM562074

E3L026625
Internal ID: BDB026625
Activity data available Local docking-ready structure
Dock with O60260
Structure
/e3_file/ligand_db/generated/BDB026625/BDB026625.sdf
Basic Properties
Compound ID
E3L026625
Internal ID
BDB026625
Molecular formula
C18H23N3O2
Molecular weight
313.401000
Exact mass
313.179027
XLogP
3.4809
TPSA
56.1500
HBA / HBD
3 / 1
Rotatable bonds
6
Heavy atoms / rings
23 / 3
Activity summary
EC50 unknown 5000.00000000 nM
1 activity record(s) imported
InChIKey
ZDPADHGHCXIUAC-UHFFFAOYSA-N
SMILES
O=C(Cn1ccnc1)Nc1ccc(OCC2CCCCC2)cc1
Aliases
BDBM562074 (preferred) N-[4-(cyclohexylmethoxy)phenyl]-2-imidazol-1-ylacetamide (source_name) BDBM562074 (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:BDBM562074 medium
; target=E3 ubiquitin-protein ligase parkin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM562074 Open - 10.7270/Q2B27ZHC
PubChem CID134220604 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(Cn1ccnc1)Nc1ccc(OCC2CCCCC2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB026625/BDB026625.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB026625/BDB026625.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB026625/BDB026625.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB026625/BDB026625.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB026625/BDB026625.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase parkin
O60260
E3 ligase component 		BindingDB:BDBM562074 EC50 5000 nM Low DOI: 10.7270/Q2B27ZHC 1