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BDBM27543

E3L001049
Internal ID: BDB001049
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB001049/BDB001049.sdf
Basic Properties
Compound ID
E3L001049
Internal ID
BDB001049
Molecular formula
C20H19FN4O2
Molecular weight
366.396000
Exact mass
366.149204
XLogP
1.6984
TPSA
78.0900
HBA / HBD
4 / 2
Rotatable bonds
3
Heavy atoms / rings
27 / 4
Activity summary
IC50 unknown 5.00000000 nM
2 activity record(s) imported
InChIKey
MFFUYEOGICAKCK-UHFFFAOYSA-N
SMILES
O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCNCC1
Aliases
BDBM27543 (preferred) 4-((4-Fluoro-3-(piperazine-1-carbonyl)phenyl)methyl)-1,2-dihydrophthalazin-1-one (source_name) BDBM27543 (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:BDBM27543 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM27543 Open - 10.1021/jm8001263; 10.1021/jm401550d PMID: 18800822; 24521039
PubChem CID11726399 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCNCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001049/BDB001049.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001049/BDB001049.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001049/BDB001049.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001049/BDB001049.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001049/BDB001049.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM27543 IC50 6.9 nM Very high DOI: 10.1021/jm401550d
PMID: 24521039 		1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM27543 IC50 5 nM Very high DOI: 10.1021/jm8001263
PMID: 18800822 		1