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2-phenylpyrazolo[1,5-a]quinazolin-5(4H)-one

E3L051287
Internal ID: BDB051287
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB051287/BDB051287.sdf
Basic Properties
Compound ID
E3L051287
Internal ID
BDB051287
Molecular formula
C16H11N3O
Molecular weight
261.284000
Exact mass
261.090212
XLogP
2.8428
TPSA
50.1600
HBA / HBD
2 / 1
Rotatable bonds
1
Heavy atoms / rings
20 / 4
Activity summary
IC50 unknown 100.00000000 nM
1 activity record(s) imported
InChIKey
PBGUSECSIDSSHI-UHFFFAOYSA-N
SMILES
O=c1[nH]c2cc(-c3ccccc3)nn2c2ccccc12
Aliases
BDBM50295211 (preferred) 2-phenylpyrazolo[1,5-a]quinazolin-5(4H)-one (source_name) BDBM50295211 (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:BDBM50295211 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50295211 Open - 10.1016/j.bmcl.2009.05.113 PMID: 19541484
PubChem CID135939584 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=c1[nH]c2cc(-c3ccccc3)nn2c2ccccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB051287/BDB051287.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB051287/BDB051287.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB051287/BDB051287.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB051287/BDB051287.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB051287/BDB051287.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50295211 IC50 100 nM High DOI: 10.1016/j.bmcl.2009.05.113
PMID: 19541484 		1