< Back to small molecule database

BDBM562099

E3L026650
Internal ID: BDB026650
Activity data available Local docking-ready structure
Dock with O60260
Structure
/e3_file/ligand_db/generated/BDB026650/BDB026650.sdf
Basic Properties
Compound ID
E3L026650
Internal ID
BDB026650
Molecular formula
C20H26N4
Molecular weight
322.456000
Exact mass
322.215747
XLogP
3.0677
TPSA
32.2600
HBA / HBD
4 / 0
Rotatable bonds
3
Heavy atoms / rings
24 / 4
Activity summary
EC50 unknown 111.00000000 nM
1 activity record(s) imported
InChIKey
HNQVZHLYKDEKEM-UHFFFAOYSA-N
SMILES
c1ccc(CN2CCCN(c3ncnc4c3CCCC4)CC2)cc1
Aliases
BDBM562099 (preferred) 4-(4-Benzyl-1,4-diazepan-1-yl)-5,6,7,8-tetrahydroquinazoline (source_name) BDBM562099 (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:BDBM562099 medium
; target=E3 ubiquitin-protein ligase parkin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM562099 Open - 10.7270/Q2B27ZHC
PubChem CID134220545 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready c1ccc(CN2CCCN(c3ncnc4c3CCCC4)CC2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB026650/BDB026650.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB026650/BDB026650.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB026650/BDB026650.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB026650/BDB026650.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB026650/BDB026650.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase parkin
O60260
E3 ligase component 		BindingDB:BDBM562099 EC50 111 nM Moderate DOI: 10.7270/Q2B27ZHC 1