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4-(3-(2-oxopyrrolidin-1-yl)benzyl)phthalazin-1(2H)-one

E3L047175
Internal ID: BDB047175
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB047175/BDB047175.sdf
Basic Properties
Compound ID
E3L047175
Internal ID
BDB047175
Molecular formula
C19H17N3O2
Molecular weight
319.364000
Exact mass
319.132077
XLogP
2.6407
TPSA
66.0600
HBA / HBD
3 / 1
Rotatable bonds
3
Heavy atoms / rings
24 / 4
Activity summary
IC50 unknown 120.00000000 nM
2 activity record(s) imported
InChIKey
GJMJJWLKXRWMKJ-UHFFFAOYSA-N
SMILES
O=C1CCCN1c1cccc(Cc2n[nH]c(=O)c3ccccc23)c1
Aliases
BDBM50165489 (preferred) 4-(3-(2-oxopyrrolidin-1-yl)benzyl)phthalazin-1(2H)-one (source_name) BDBM50165489 (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:BDBM50165489 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50165489 Open - 10.1016/j.bmcl.2005.03.026; 10.1021/jm800902t PMID: 15837300; 19125579
PubChem CID18444370 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1CCCN1c1cccc(Cc2n[nH]c(=O)c3ccccc23)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB047175/BDB047175.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB047175/BDB047175.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB047175/BDB047175.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB047175/BDB047175.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB047175/BDB047175.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50165489 IC50 120 nM Moderate DOI: 10.1016/j.bmcl.2005.03.026
PMID: 15837300 		1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50165489 IC50 120 nM Moderate DOI: 10.1021/jm800902t
PMID: 19125579 		1