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2-methyl-4H,5H-pyrazolo[1,5-a]quinazolin-5-one

E3L051257
Internal ID: BDB051257
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB051257/BDB051257.sdf
Basic Properties
Compound ID
E3L051257
Internal ID
BDB051257
Molecular formula
C11H9N3O
Molecular weight
199.213000
Exact mass
199.074562
XLogP
1.4842
TPSA
50.1600
HBA / HBD
2 / 1
Rotatable bonds
0
Heavy atoms / rings
15 / 3
Activity summary
IC50 unknown 300.00000000 nM
1 activity record(s) imported
InChIKey
RFGCWJZOFBNOEK-UHFFFAOYSA-N
SMILES
Cc1cc2[nH]c(=O)c3ccccc3n2n1
Aliases
BDBM50295181 (preferred) 2-methyl-4H,5H-pyrazolo[1,5-a]quinazolin-5-one (source_name) BDBM50295181 (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:BDBM50295181 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50295181 Open - 10.1016/j.bmcl.2009.05.113 PMID: 19541484
PubChem CID135512367 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc2[nH]c(=O)c3ccccc3n2n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB051257/BDB051257.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB051257/BDB051257.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB051257/BDB051257.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB051257/BDB051257.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB051257/BDB051257.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50295181 IC50 300 nM Moderate DOI: 10.1016/j.bmcl.2009.05.113
PMID: 19541484 		1