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BDBM50295200

E3L051276
Internal ID: BDB051276
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB051276/BDB051276.sdf
Basic Properties
Compound ID
E3L051276
Internal ID
BDB051276
Molecular formula
C22H21N5O2
Molecular weight
387.443000
Exact mass
387.169525
XLogP
2.2304
TPSA
73.7100
HBA / HBD
4 / 1
Rotatable bonds
2
Heavy atoms / rings
29 / 5
Activity summary
IC50 unknown 1400.00000000 nM
1 activity record(s) imported
InChIKey
GYGNIJSKOUCXOA-UHFFFAOYSA-N
SMILES
CN1CCN(C(=O)c2ccc(-c3cc4[nH]c(=O)c5ccccc5n4n3)cc2)CC1
Aliases
BDBM50295200 (preferred) 2-(4-(4-methylpiperazine-1-carbonyl)phenyl)pyrazolo[1,5-a]quinazolin-5(4H)-one (source_name) BDBM50295200 (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:BDBM50295200 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50295200 Open - 10.1016/j.bmcl.2009.05.113 PMID: 19541484
PubChem CID135966032 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN1CCN(C(=O)c2ccc(-c3cc4[nH]c(=O)c5ccccc5n4n3)cc2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB051276/BDB051276.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB051276/BDB051276.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB051276/BDB051276.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB051276/BDB051276.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB051276/BDB051276.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50295200 IC50 1400 nM Low DOI: 10.1016/j.bmcl.2009.05.113
PMID: 19541484 		1