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BDBM50177438

E3L047574
Internal ID: BDB047574
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB047574/BDB047574.sdf
Basic Properties
Compound ID
E3L047574
Internal ID
BDB047574
Molecular formula
C21H24N4O2
Molecular weight
364.449000
Exact mass
364.189926
XLogP
2.1475
TPSA
69.3000
HBA / HBD
4 / 1
Rotatable bonds
6
Heavy atoms / rings
27 / 3
Activity summary
IC50 unknown 46.00000000 nM
1 activity record(s) imported
InChIKey
NEKUYKVOKDNNFX-UHFFFAOYSA-N
SMILES
CN(C)CCN(C)C(=O)c1cccc(Cc2n[nH]c(=O)c3ccccc23)c1
Aliases
BDBM50177438 (preferred) N-(2-(dimethylamino)ethyl)-N-methyl-3-((4-oxo-3,4-dihydrophthalazin-1-yl)methyl)benzamide (source_name) BDBM50177438 (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:BDBM50177438 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50177438 Open - 10.1016/j.bmcl.2005.10.081 PMID: 16290932
PubChem CID44407702 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(C)CCN(C)C(=O)c1cccc(Cc2n[nH]c(=O)c3ccccc23)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB047574/BDB047574.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB047574/BDB047574.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB047574/BDB047574.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB047574/BDB047574.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB047574/BDB047574.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50177438 IC50 46 nM High DOI: 10.1016/j.bmcl.2005.10.081
PMID: 16290932 		1