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BDBM562106

E3L026657
Internal ID: BDB026657
Activity data available Local docking-ready structure
Dock with O60260
Structure
/e3_file/ligand_db/generated/BDB026657/BDB026657.sdf
Basic Properties
Compound ID
E3L026657
Internal ID
BDB026657
Molecular formula
C21H27ClN4
Molecular weight
370.928000
Exact mass
370.192425
XLogP
4.0295
TPSA
32.2600
HBA / HBD
4 / 0
Rotatable bonds
3
Heavy atoms / rings
26 / 4
Activity summary
EC50 unknown 366.00000000 nM
1 activity record(s) imported
InChIKey
RERONISWSRWLKF-UHFFFAOYSA-N
SMILES
Cc1nc2c(c(N3CCCN(Cc4ccc(Cl)cc4)CC3)n1)CCCC2
Aliases
BDBM562106 (preferred) 4-[4-[(4-Chlorophenyl)methyl]-1,4-diazepan-1-yl]-2-methyl-5,6,7,8-tetrahydroquinazoline (source_name) BDBM562106 (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:BDBM562106 medium
; target=E3 ubiquitin-protein ligase parkin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM562106 Open - 10.7270/Q2B27ZHC
PubChem CID138700701 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1nc2c(c(N3CCCN(Cc4ccc(Cl)cc4)CC3)n1)CCCC2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB026657/BDB026657.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB026657/BDB026657.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB026657/BDB026657.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB026657/BDB026657.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB026657/BDB026657.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase parkin
O60260
E3 ligase component 		BindingDB:BDBM562106 EC50 366 nM Moderate DOI: 10.7270/Q2B27ZHC 1