< Back to small molecule database

8-Methyl-2-(4-Methylphenyl)-3,4-Dihydroquinazolin-4-One

E3L056471
Internal ID: BDB056471
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB056471/BDB056471.sdf
Basic Properties
Compound ID
E3L056471
Internal ID
BDB056471
Molecular formula
C16H14N2O
Molecular weight
250.301000
Exact mass
250.110613
XLogP
3.2069
TPSA
45.7500
HBA / HBD
2 / 1
Rotatable bonds
1
Heavy atoms / rings
19 / 3
Activity summary
IC50 unknown 685.00000000 nM
1 activity record(s) imported
InChIKey
VKQCBCMAFAIWOE-UHFFFAOYSA-N
SMILES
Cc1ccc(-c2nc3c(C)cccc3c(=O)[nH]2)cc1
Aliases
BDBM50444545 (preferred) 8-Methyl-2-(4-Methylphenyl)-3,4-Dihydroquinazolin-4-One (source_name) BDBM50444545 (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:BDBM50444545 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50444545 Open - 10.1021/ml400260b PMID: 24900625
PubChem CID135566969 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccc(-c2nc3c(C)cccc3c(=O)[nH]2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB056471/BDB056471.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB056471/BDB056471.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB056471/BDB056471.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB056471/BDB056471.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB056471/BDB056471.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50444545 IC50 685 nM Moderate DOI: 10.1021/ml400260b
PMID: 24900625 		1