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2-(Benzo[d][1,3]dioxol-5-yl)quinazolin-4(1H)-one

E3L058161
Internal ID: BDB058161
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB058161/BDB058161.sdf
Basic Properties
Compound ID
E3L058161
Internal ID
BDB058161
Molecular formula
C15H10N2O3
Molecular weight
266.256000
Exact mass
266.069142
XLogP
2.3188
TPSA
64.2100
HBA / HBD
4 / 1
Rotatable bonds
1
Heavy atoms / rings
20 / 4
Activity summary
IC50 unknown 1700.00000000 nM
1 activity record(s) imported
InChIKey
JDCPQGXAZCZLPD-UHFFFAOYSA-N
SMILES
O=c1[nH]c(-c2ccc3c(c2)OCO3)nc2ccccc12
Aliases
BDBM50505337 (preferred) 2-(Benzo[d][1,3]dioxol-5-yl)quinazolin-4(1H)-one (source_name) BDBM50505337 (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:BDBM50505337 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50505337 Open - 10.1021/acs.jmedchem.9b00656 PMID: 31381853
PubChem CID135448518 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=c1[nH]c(-c2ccc3c(c2)OCO3)nc2ccccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB058161/BDB058161.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB058161/BDB058161.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB058161/BDB058161.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB058161/BDB058161.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB058161/BDB058161.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50505337 IC50 1700 nM Low DOI: 10.1021/acs.jmedchem.9b00656
PMID: 31381853 		1