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2-(1-Piperazinyl)-4-amino-6,7-dimethoxyquinazoline

E3L045352
Internal ID: BDB045352
Activity data available Local docking-ready structure
Dock with O14727
Structure
/e3_file/ligand_db/generated/BDB045352/BDB045352.sdf
Basic Properties
Compound ID
E3L045352
Internal ID
BDB045352
Molecular formula
C14H19N5O2
Molecular weight
289.339000
Exact mass
289.153875
XLogP
0.6388
TPSA
85.5300
HBA / HBD
7 / 2
Rotatable bonds
3
Heavy atoms / rings
21 / 3
Activity summary
IC50 unknown 31500.00000000 nM
2 activity record(s) imported
InChIKey
APKHJGDGWQDBGM-UHFFFAOYSA-N
SMILES
COc1cc2nc(N3CCNCC3)nc(N)c2cc1OC
Aliases
BDBM50073568 (preferred) 2-(1-Piperazinyl)-4-amino-6,7-dimethoxyquinazoline (source_name) BDBM50073568 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
O14727 APAF1;KIAA0413
Apoptotic protease-activating factor 1		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50073568 medium
; target=Apoptotic protease-activating factor 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50073568 Open - 10.7270/Q2JS9NZB; 10.7270/Q2F18X8S
PubChem CID616267 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc2nc(N3CCNCC3)nc(N)c2cc1OC keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB045352/BDB045352.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045352/BDB045352.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045352/BDB045352.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045352/BDB045352.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045352/BDB045352.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM50073568 IC50 31500 nM Low DOI: 10.7270/Q2JS9NZB 1
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM50073568 IC50 >100000 nM Low DOI: 10.7270/Q2F18X8S 1