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BDBM562073

E3L026624
Internal ID: BDB026624
Activity data available Local docking-ready structure
Dock with O60260
Structure
/e3_file/ligand_db/generated/BDB026624/BDB026624.sdf
Basic Properties
Compound ID
E3L026624
Internal ID
BDB026624
Molecular formula
C18H19N5O
Molecular weight
321.384000
Exact mass
321.158960
XLogP
3.1022
TPSA
72.7000
HBA / HBD
4 / 1
Rotatable bonds
5
Heavy atoms / rings
24 / 3
Activity summary
EC50 unknown 2000.00000000 nM
1 activity record(s) imported
InChIKey
JZFMUNHRDJDTEX-UHFFFAOYSA-N
SMILES
CC(C)c1nnnn1CC(=O)Nc1ccc(-c2ccccc2)cc1
Aliases
BDBM562073 (preferred) N-(4-phenylphenyl)-2-(5-propan-2-yltetrazol-1-yl)acetamide (source_name) BDBM562073 (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:BDBM562073 medium
; target=E3 ubiquitin-protein ligase parkin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM562073 Open - 10.7270/Q2B27ZHC
PubChem CID134220603 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)c1nnnn1CC(=O)Nc1ccc(-c2ccccc2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB026624/BDB026624.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB026624/BDB026624.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB026624/BDB026624.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB026624/BDB026624.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB026624/BDB026624.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase parkin
O60260
E3 ligase component 		BindingDB:BDBM562073 EC50 2000 nM Low DOI: 10.7270/Q2B27ZHC 1