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4-Benzyl-1(2H)-phthalazinone

E3L001077
Internal ID: BDB001077
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB001077/BDB001077.sdf
Basic Properties
Compound ID
E3L001077
Internal ID
BDB001077
Molecular formula
C15H12N2O
Molecular weight
236.274000
Exact mass
236.094963
XLogP
2.5139
TPSA
45.7500
HBA / HBD
2 / 1
Rotatable bonds
2
Heavy atoms / rings
18 / 3
Activity summary
IC50 unknown 138.00000000 nM
5 activity record(s) imported
InChIKey
JUCCMEHWBGPJKS-UHFFFAOYSA-N
SMILES
O=c1[nH]nc(Cc2ccccc2)c2ccccc12
Aliases
BDBM27660 (preferred) 4-Benzyl-1(2H)-phthalazinone (source_name) BDBM27660 (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:BDBM27660 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM27660 Open - 10.1016/j.bmcl.2008.06.025; 10.1016/j.bmcl.2005.03.026; 10.1021/jm800902t; 10.1039/d3md00117b; 10.1016/j.ejmech.2022.114742 PMID: 18579376; 15837300; 19125579; 37484567; 36155354
PubChem CID616651 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=c1[nH]nc(Cc2ccccc2)c2ccccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001077/BDB001077.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001077/BDB001077.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001077/BDB001077.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001077/BDB001077.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001077/BDB001077.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM27660 IC50 138 nM Moderate DOI: 10.1039/d3md00117b
PMID: 37484567 		1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM27660 IC50 770 nM Moderate DOI: 10.1021/jm800902t
PMID: 19125579 		1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM27660 IC50 770 nM Moderate DOI: 10.1016/j.bmcl.2005.03.026
PMID: 15837300 		1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM27660 IC50 770 nM Moderate DOI: 10.1016/j.bmcl.2008.06.025
PMID: 18579376 		1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM27660 IC50 770 nM Moderate DOI: 10.1016/j.ejmech.2022.114742
PMID: 36155354 		1