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BDBM27544

E3L001050
Internal ID: BDB001050
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB001050/BDB001050.sdf
Basic Properties
Compound ID
E3L001050
Internal ID
BDB001050
Molecular formula
C25H23N5O2
Molecular weight
425.492000
Exact mass
425.185175
XLogP
2.8713
TPSA
82.1900
HBA / HBD
5 / 1
Rotatable bonds
4
Heavy atoms / rings
32 / 5
Activity summary
IC50 unknown 10.00000000 nM
1 activity record(s) imported
InChIKey
KTPOWDHTPBPVFM-UHFFFAOYSA-N
SMILES
O=C(c1cccc(Cc2n[nH]c(=O)c3ccccc23)c1)N1CCN(c2ccccn2)CC1
Aliases
BDBM27544 (preferred) 4-[(3-{[4-(Pyridin-2-yl)piperazin-1-yl]carbonyl}phenyl)methyl]-1,2-dihydrophthalazin-1-one (source_name) BDBM27544 (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:BDBM27544 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM27544 Open - 10.1021/jm8001263 PMID: 18800822
PubChem CID25132613 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(c2ccccn2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001050/BDB001050.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001050/BDB001050.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001050/BDB001050.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001050/BDB001050.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001050/BDB001050.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM27544 IC50 10 nM Very high DOI: 10.1021/jm8001263
PMID: 18800822 		1