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BDBM27550

E3L001056
Internal ID: BDB001056
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB001056/BDB001056.sdf
Basic Properties
Compound ID
E3L001056
Internal ID
BDB001056
Molecular formula
C25H27N5O4
Molecular weight
461.522000
Exact mass
461.206304
XLogP
1.7239
TPSA
98.8400
HBA / HBD
5 / 1
Rotatable bonds
3
Heavy atoms / rings
34 / 5
Activity summary
IC50 unknown 8.00000000 nM
1 activity record(s) imported
InChIKey
FROYKTFVHHSHFC-UHFFFAOYSA-N
SMILES
O=C(c1cccc(Cc2n[nH]c(=O)c3ccccc23)c1)N1CCN(C(=O)N2CCOCC2)CC1
Aliases
BDBM27550 (preferred) 4-[(3-{[4-(Morpholin-4-ylcarbonyl)piperazin-1-yl]carbonyl}phenyl)methyl]-1,2-dihydrophthalazin-1-one (source_name) BDBM27550 (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:BDBM27550 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM27550 Open - 10.1021/jm8001263 PMID: 18800822
PubChem CID25132957 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)N2CCOCC2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001056/BDB001056.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001056/BDB001056.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001056/BDB001056.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001056/BDB001056.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001056/BDB001056.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM27550 IC50 8 nM Very high DOI: 10.1021/jm8001263
PMID: 18800822 		1