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BDBM27542

E3L001048
Internal ID: BDB001048
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB001048/BDB001048.sdf
Basic Properties
Compound ID
E3L001048
Internal ID
BDB001048
Molecular formula
C20H20N4O2
Molecular weight
348.406000
Exact mass
348.158626
XLogP
1.5593
TPSA
78.0900
HBA / HBD
4 / 2
Rotatable bonds
3
Heavy atoms / rings
26 / 4
Activity summary
IC50 unknown 2.00000000 nM
4 activity record(s) imported
InChIKey
DDQGJTMUAYKRHB-UHFFFAOYSA-N
SMILES
O=C(c1cccc(Cc2n[nH]c(=O)c3ccccc23)c1)N1CCNCC1
Aliases
BDBM27542 (preferred) 4-[[3-(Piperazine-1-carbonyl)phenyl]methyl]-2H-phthalazin-1-one (source_name) BDBM27542 (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:BDBM27542 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM27542 Open - 10.1021/jm8001263; 10.1016/j.bmcl.2008.06.025; 10.1021/jm401550d; 10.1016/j.bmcl.2005.10.081 PMID: 18800822; 18579376; 24521039; 16290932
PubChem CID25132612 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(c1cccc(Cc2n[nH]c(=O)c3ccccc23)c1)N1CCNCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001048/BDB001048.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001048/BDB001048.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001048/BDB001048.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001048/BDB001048.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001048/BDB001048.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM27542 IC50 2 nM Very high DOI: 10.1016/j.bmcl.2008.06.025
PMID: 18579376 		1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM27542 IC50 16 nM High DOI: 10.1016/j.bmcl.2005.10.081
PMID: 16290932 		1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM27542 IC50 2 nM Very high DOI: 10.1021/jm8001263
PMID: 18800822 		1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM27542 IC50 31 nM High DOI: 10.1021/jm401550d
PMID: 24521039 		1