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2-(furan-2-yl)pyrazolo[1,5-a]quinazolin-5(4H)-one

E3L051251
Internal ID: BDB051251
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB051251/BDB051251.sdf
Basic Properties
Compound ID
E3L051251
Internal ID
BDB051251
Molecular formula
C14H9N3O2
Molecular weight
251.245000
Exact mass
251.069477
XLogP
2.4358
TPSA
63.3000
HBA / HBD
3 / 1
Rotatable bonds
1
Heavy atoms / rings
19 / 4
Activity summary
IC50 unknown 200.00000000 nM
1 activity record(s) imported
InChIKey
JMZXBIGROAXVNB-UHFFFAOYSA-N
SMILES
O=c1[nH]c2cc(-c3ccco3)nn2c2ccccc12
Aliases
BDBM50295175 (preferred) 2-(furan-2-yl)pyrazolo[1,5-a]quinazolin-5(4H)-one (source_name) BDBM50295175 (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:BDBM50295175 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50295175 Open - 10.1016/j.bmcl.2009.05.113 PMID: 19541484
PubChem CID135939586 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=c1[nH]c2cc(-c3ccco3)nn2c2ccccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB051251/BDB051251.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB051251/BDB051251.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB051251/BDB051251.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB051251/BDB051251.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB051251/BDB051251.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50295175 IC50 200 nM Moderate DOI: 10.1016/j.bmcl.2009.05.113
PMID: 19541484 		1