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2-(4-Isopropylphenyl)-2,3-dihydroquinazolin-4(1H)-one

E3L045831
Internal ID: BDB045831
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB045831/BDB045831.sdf
Basic Properties
Compound ID
E3L045831
Internal ID
BDB045831
Molecular formula
C17H18N2O
Molecular weight
266.344000
Exact mass
266.141913
XLogP
3.6641
TPSA
41.1300
HBA / HBD
2 / 2
Rotatable bonds
2
Heavy atoms / rings
20 / 3
Activity summary
IC50 > 100000.00000000 nM
1 activity record(s) imported
InChIKey
NYTCUHJCCYJJIL-UHFFFAOYSA-N
SMILES
CC(C)c1ccc(C2NC(=O)c3ccccc3N2)cc1
Aliases
BDBM50104287 (preferred) 2-(4-Isopropylphenyl)-2,3-dihydroquinazolin-4(1H)-one (source_name) BDBM50104287 (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:BDBM50104287 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50104287 Open - 10.1016/j.bmc.2015.06.063 PMID: 26183543
PubChem CID4163640 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)c1ccc(C2NC(=O)c3ccccc3N2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB045831/BDB045831.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045831/BDB045831.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045831/BDB045831.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045831/BDB045831.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045831/BDB045831.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50104287 IC50 >100000 nM Low DOI: 10.1016/j.bmc.2015.06.063
PMID: 26183543 		1