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BDBM27661

E3L001078
Internal ID: BDB001078
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB001078/BDB001078.sdf
Basic Properties
Compound ID
E3L001078
Internal ID
BDB001078
Molecular formula
C26H28N4O3
Molecular weight
444.535000
Exact mass
444.216141
XLogP
2.9885
TPSA
86.3700
HBA / HBD
4 / 1
Rotatable bonds
4
Heavy atoms / rings
33 / 5
Activity summary
IC50 unknown 8.00000000 nM
1 activity record(s) imported
InChIKey
FMZBOHDOXHDWPM-UHFFFAOYSA-N
SMILES
O=C(c1cccc(Cc2n[nH]c(=O)c3ccccc23)c1)N1CCN(C(=O)C2CCCC2)CC1
Aliases
BDBM27661 (preferred) 4-({3-[(4-Cyclopentanecarbonylpiperazin-1-yl)carbonyl]phenyl}methyl)-1,2-dihydrophthalazin-1-one (source_name) BDBM27661 (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:BDBM27661 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM27661 Open - 10.1016/j.bmcl.2008.06.025 PMID: 18579376
PubChem CID25218483 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)N1CCN(C(=O)C2CCCC2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001078/BDB001078.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001078/BDB001078.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001078/BDB001078.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001078/BDB001078.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001078/BDB001078.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM27661 IC50 8 nM Very high DOI: 10.1016/j.bmcl.2008.06.025
PMID: 18579376 		1