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BDBM562104

E3L026655
Internal ID: BDB026655
Activity data available Local docking-ready structure
Dock with O60260
Structure
/e3_file/ligand_db/generated/BDB026655/BDB026655.sdf
Basic Properties
Compound ID
E3L026655
Internal ID
BDB026655
Molecular formula
C19H26N4S
Molecular weight
342.512000
Exact mass
342.187818
XLogP
3.4376
TPSA
32.2600
HBA / HBD
5 / 0
Rotatable bonds
3
Heavy atoms / rings
24 / 4
Activity summary
EC50 unknown 280.00000000 nM
1 activity record(s) imported
InChIKey
CMPKQAXJLKRVGC-UHFFFAOYSA-N
SMILES
Cc1nc2c(c(N3CCCN(Cc4cccs4)CC3)n1)CCCC2
Aliases
BDBM562104 (preferred) 2-Methyl-4-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]-5,6,7,8-tetrahydroquinazoline (source_name) BDBM562104 (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:BDBM562104 medium
; target=E3 ubiquitin-protein ligase parkin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM562104 Open - 10.7270/Q2B27ZHC
PubChem CID138700698 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1nc2c(c(N3CCCN(Cc4cccs4)CC3)n1)CCCC2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB026655/BDB026655.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB026655/BDB026655.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB026655/BDB026655.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB026655/BDB026655.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB026655/BDB026655.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase parkin
O60260
E3 ligase component 		BindingDB:BDBM562104 EC50 280 nM Moderate DOI: 10.7270/Q2B27ZHC 1