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BDBM50445839

E3L056498
Internal ID: BDB056498
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB056498/BDB056498.sdf
Basic Properties
Compound ID
E3L056498
Internal ID
BDB056498
Molecular formula
C21H20N4O2
Molecular weight
360.417000
Exact mass
360.158626
XLogP
2.3518
TPSA
69.3000
HBA / HBD
4 / 1
Rotatable bonds
3
Heavy atoms / rings
27 / 4
Activity summary
IC50 unknown 260.00000000 nM
1 activity record(s) imported
InChIKey
SZWAAHLVYHDYOC-ZHACJKMWSA-N
SMILES
O=C(c1n[nH]c(=O)c2ccccc12)N1CCN(/C=C/c2ccccc2)CC1
Aliases
BDBM50445839 (preferred) 4-[4-[(E)-2-phenylethenyl]piperazine-1-carbonyl]-2H-phthalazin-1-one (source_name) BDBM50445839 (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:BDBM50445839 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50445839 Open - 10.1016/j.bmcl.2013.12.048 PMID: 24388690
PubChem CID76317420 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(c1n[nH]c(=O)c2ccccc12)N1CCN(/C=C/c2ccccc2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB056498/BDB056498.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB056498/BDB056498.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB056498/BDB056498.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB056498/BDB056498.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB056498/BDB056498.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50445839 IC50 260 nM Moderate DOI: 10.1016/j.bmcl.2013.12.048
PMID: 24388690 		1