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BDBM27564

E3L001070
Internal ID: BDB001070
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB001070/BDB001070.sdf
Basic Properties
Compound ID
E3L001070
Internal ID
BDB001070
Molecular formula
C22H21FN4O3
Molecular weight
408.433000
Exact mass
408.159769
XLogP
1.9573
TPSA
86.3700
HBA / HBD
4 / 1
Rotatable bonds
3
Heavy atoms / rings
30 / 4
Activity summary
IC50 unknown 6.00000000 nM
1 activity record(s) imported
InChIKey
LKZONVZIQFMBNL-UHFFFAOYSA-N
SMILES
CC(=O)N1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)CC1
Aliases
BDBM27564 (preferred) 4-(3-(4-Acetylpiperazine-1-carbonyl)-4-fluorobenzyl)phthalazin-1(2H)-one (source_name) BDBM27564 (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:BDBM27564 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM27564 Open - 10.1021/jm8001263 PMID: 18800822
PubChem CID25133975 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)N1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001070/BDB001070.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001070/BDB001070.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001070/BDB001070.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001070/BDB001070.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001070/BDB001070.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM27564 IC50 6 nM Very high DOI: 10.1021/jm8001263
PMID: 18800822 		1