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8-amino-2-methylquinazolin-4(3H)-one

E3L054150
Internal ID: BDB054150
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB054150/BDB054150.sdf
Basic Properties
Compound ID
E3L054150
Internal ID
BDB054150
Molecular formula
C9H9N3O
Molecular weight
175.191000
Exact mass
175.074562
XLogP
0.8137
TPSA
71.7700
HBA / HBD
3 / 2
Rotatable bonds
0
Heavy atoms / rings
13 / 2
Activity summary
IC50 unknown 400.00000000 nM
1 activity record(s) imported
InChIKey
XBMZQMYLSDNXHE-UHFFFAOYSA-N
SMILES
Cc1nc2c(N)cccc2c(=O)[nH]1
Aliases
BDBM50365156 (preferred) 8-amino-2-methylquinazolin-4(3H)-one (source_name) BDBM50365156 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
P09874 PARP1;ADPRT;PPOL
Poly [ADP-ribose] polymerase 1		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50365156 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50365156 Open - 10.1016/j.ejmech.2012.02.001 PMID: 22365563
PubChem CID135981165 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1nc2c(N)cccc2c(=O)[nH]1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB054150/BDB054150.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB054150/BDB054150.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB054150/BDB054150.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB054150/BDB054150.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB054150/BDB054150.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50365156 IC50 400 nM Moderate DOI: 10.1016/j.ejmech.2012.02.001
PMID: 22365563 		1