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BDBM562077

E3L026628
Internal ID: BDB026628
Activity data available Local docking-ready structure
Dock with O60260
Structure
/e3_file/ligand_db/generated/BDB026628/BDB026628.sdf
Basic Properties
Compound ID
E3L026628
Internal ID
BDB026628
Molecular formula
C22H18N4O
Molecular weight
354.413000
Exact mass
354.148061
XLogP
4.2508
TPSA
59.8100
HBA / HBD
3 / 1
Rotatable bonds
5
Heavy atoms / rings
27 / 4
Activity summary
EC50 unknown 5000.00000000 nM
1 activity record(s) imported
InChIKey
NYHAGRILFYLSMG-UHFFFAOYSA-N
SMILES
O=C(Cn1ccnc1-c1ccncc1)Nc1ccc(-c2ccccc2)cc1
Aliases
BDBM562077 (preferred) N-(4-phenylphenyl)-2-(2-pyridin-4-ylimidazol-1-yl)acetamide (source_name) BDBM562077 (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:BDBM562077 medium
; target=E3 ubiquitin-protein ligase parkin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM562077 Open - 10.7270/Q2B27ZHC
PubChem CID134220602 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(Cn1ccnc1-c1ccncc1)Nc1ccc(-c2ccccc2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB026628/BDB026628.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB026628/BDB026628.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB026628/BDB026628.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB026628/BDB026628.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB026628/BDB026628.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase parkin
O60260
E3 ligase component 		BindingDB:BDBM562077 EC50 5000 nM Low DOI: 10.7270/Q2B27ZHC 1