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BDBM50165481

E3L047167
Internal ID: BDB047167
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB047167/BDB047167.sdf
Basic Properties
Compound ID
E3L047167
Internal ID
BDB047167
Molecular formula
C19H19N3O2
Molecular weight
321.380000
Exact mass
321.147727
XLogP
3.2525
TPSA
74.8500
HBA / HBD
3 / 2
Rotatable bonds
5
Heavy atoms / rings
24 / 3
Activity summary
IC50 unknown 90.00000000 nM
2 activity record(s) imported
InChIKey
WRDDMOMACIOBIN-UHFFFAOYSA-N
SMILES
CCCC(=O)Nc1cccc(Cc2n[nH]c(=O)c3ccccc23)c1
Aliases
BDBM50165481 (preferred) N-(3-((4-oxo-3,4-dihydrophthalazin-1-yl)methyl)phenyl)butyramide (source_name) BDBM50165481 (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:BDBM50165481 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50165481 Open - 10.1016/j.bmcl.2005.03.026; 10.1021/jm800902t PMID: 15837300; 19125579
PubChem CID44402096 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCC(=O)Nc1cccc(Cc2n[nH]c(=O)c3ccccc23)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB047167/BDB047167.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB047167/BDB047167.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB047167/BDB047167.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB047167/BDB047167.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB047167/BDB047167.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50165481 IC50 90 nM High DOI: 10.1016/j.bmcl.2005.03.026
PMID: 15837300 		1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50165481 IC50 90 nM High DOI: 10.1021/jm800902t
PMID: 19125579 		1