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2-(4-Methylphenyl)quinazolin-4(3H)-one

E3L044025
Internal ID: BDB044025
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB044025/BDB044025.sdf
Basic Properties
Compound ID
E3L044025
Internal ID
BDB044025
Molecular formula
C15H12N2O
Molecular weight
236.274000
Exact mass
236.094963
XLogP
2.8985
TPSA
45.7500
HBA / HBD
2 / 1
Rotatable bonds
1
Heavy atoms / rings
18 / 3
Activity summary
IC50 unknown 424.00000000 nM
1 activity record(s) imported
InChIKey
UTEHUKGJDLVHIH-UHFFFAOYSA-N
SMILES
Cc1ccc(-c2nc3ccccc3c(=O)[nH]2)cc1
Aliases
BDBM50019167 (preferred) 2-(4-Methylphenyl)quinazolin-4(3H)-one (source_name) BDBM50019167 (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:BDBM50019167 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50019167 Open - 10.1016/j.ejmech.2016.04.041 PMID: 27163581
PubChem CID135452109 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccc(-c2nc3ccccc3c(=O)[nH]2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB044025/BDB044025.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB044025/BDB044025.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB044025/BDB044025.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB044025/BDB044025.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB044025/BDB044025.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50019167 IC50 424 nM Moderate DOI: 10.1016/j.ejmech.2016.04.041
PMID: 27163581 		1