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BDBM27554

E3L001060
Internal ID: BDB001060
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB001060/BDB001060.sdf
Basic Properties
Compound ID
E3L001060
Internal ID
BDB001060
Molecular formula
C27H24N4O3
Molecular weight
452.514000
Exact mass
452.184841
XLogP
3.1121
TPSA
86.3700
HBA / HBD
4 / 1
Rotatable bonds
4
Heavy atoms / rings
34 / 5
Activity summary
IC50 unknown 11.00000000 nM
1 activity record(s) imported
InChIKey
KZPOSGMSPGCEQZ-UHFFFAOYSA-N
SMILES
O=C(c1ccccc1)N1CCN(C(=O)c2cccc(Cc3n[nH]c(=O)c4ccccc34)c2)CC1
Aliases
BDBM27554 (preferred) 4-({3-[(4-Benzoylpiperazin-1-yl)carbonyl]phenyl}methyl)-1,2-dihydrophthalazin-1-one (source_name) BDBM27554 (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:BDBM27554 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM27554 Open - 10.1021/jm8001263 PMID: 18800822
PubChem CID25133281 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(c1ccccc1)N1CCN(C(=O)c2cccc(Cc3n[nH]c(=O)c4ccccc34)c2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001060/BDB001060.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001060/BDB001060.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001060/BDB001060.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001060/BDB001060.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001060/BDB001060.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM27554 IC50 11 nM High DOI: 10.1021/jm8001263
PMID: 18800822 		1