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BDBM562103

E3L026654
Internal ID: BDB026654
Activity data available Local docking-ready structure
Dock with O60260
Structure
/e3_file/ligand_db/generated/BDB026654/BDB026654.sdf
Basic Properties
Compound ID
E3L026654
Internal ID
BDB026654
Molecular formula
C20H28N6O
Molecular weight
368.485000
Exact mass
368.232460
XLogP
2.6365
TPSA
71.1800
HBA / HBD
7 / 0
Rotatable bonds
4
Heavy atoms / rings
27 / 5
Activity summary
EC50 unknown 707.00000000 nM
1 activity record(s) imported
InChIKey
WYVUQMYDPGJUJJ-UHFFFAOYSA-N
SMILES
Cc1nc2c(c(N3CCCN(Cc4noc(C5CC5)n4)CC3)n1)CCCC2
Aliases
BDBM562103 (preferred) 5-Cyclopropyl-3-[[4-(2-methyl-5,6,7,8-tetrahydroquinazolin-4-yl)-1,4-diazepan-1-yl]methyl]-1,2,4-oxadiazole (source_name) BDBM562103 (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:BDBM562103 medium
; target=E3 ubiquitin-protein ligase parkin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM562103 Open - 10.7270/Q2B27ZHC
PubChem CID133460446 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1nc2c(c(N3CCCN(Cc4noc(C5CC5)n4)CC3)n1)CCCC2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB026654/BDB026654.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB026654/BDB026654.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB026654/BDB026654.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB026654/BDB026654.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB026654/BDB026654.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase parkin
O60260
E3 ligase component 		BindingDB:BDBM562103 EC50 707 nM Moderate DOI: 10.7270/Q2B27ZHC 1