< Back to small molecule database

BDBM562102

E3L026653
Internal ID: BDB026653
Activity data available Local docking-ready structure
Dock with O60260
Structure
/e3_file/ligand_db/generated/BDB026653/BDB026653.sdf
Basic Properties
Compound ID
E3L026653
Internal ID
BDB026653
Molecular formula
C20H24N4O
Molecular weight
336.439000
Exact mass
336.195011
XLogP
2.6262
TPSA
49.3300
HBA / HBD
4 / 0
Rotatable bonds
2
Heavy atoms / rings
25 / 4
Activity summary
EC50 > 10000.00000000 nM
1 activity record(s) imported
InChIKey
NSNJHEKQMPTLLL-UHFFFAOYSA-N
SMILES
Cc1nc2c(c(N3CCN(C(=O)c4ccccc4)CC3)n1)CCCC2
Aliases
BDBM562102 (preferred) [4-(2-Methyl-5,6,7,8-tetrahydroquinazolin-4-yl)piperazin-1-yl]-phenylmethanone (source_name) BDBM562102 (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:BDBM562102 medium
; target=E3 ubiquitin-protein ligase parkin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM562102 Open - 10.7270/Q2B27ZHC
PubChem CID134220651 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1nc2c(c(N3CCN(C(=O)c4ccccc4)CC3)n1)CCCC2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB026653/BDB026653.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB026653/BDB026653.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB026653/BDB026653.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB026653/BDB026653.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB026653/BDB026653.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase parkin
O60260
E3 ligase component 		BindingDB:BDBM562102 EC50 >10000 nM Low DOI: 10.7270/Q2B27ZHC 1