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5-Methyl-4-quinazolone

E3L054130
Internal ID: BDB054130
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB054130/BDB054130.sdf
Basic Properties
Compound ID
E3L054130
Internal ID
BDB054130
Molecular formula
C9H8N2O
Molecular weight
160.176000
Exact mass
160.063663
XLogP
1.2315
TPSA
45.7500
HBA / HBD
2 / 1
Rotatable bonds
0
Heavy atoms / rings
12 / 2
Activity summary
IC50 unknown 25000.00000000 nM
1 activity record(s) imported
InChIKey
PXDDCBOOHGDLBL-UHFFFAOYSA-N
SMILES
Cc1cccc2nc[nH]c(=O)c12
Aliases
BDBM50365136 (preferred) 5-Methyl-4-quinazolone (source_name) BDBM50365136 (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:BDBM50365136 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50365136 Open - 10.1016/j.ejmech.2012.02.001 PMID: 22365563
PubChem CID135418758 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cccc2nc[nH]c(=O)c12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB054130/BDB054130.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB054130/BDB054130.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB054130/BDB054130.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB054130/BDB054130.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB054130/BDB054130.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50365136 IC50 25000 nM Low DOI: 10.1016/j.ejmech.2012.02.001
PMID: 22365563 		1