< Back to small molecule database

BDBM50145086

E3L046596
Internal ID: BDB046596
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB046596/BDB046596.sdf
Basic Properties
Compound ID
E3L046596
Internal ID
BDB046596
Molecular formula
C25H24N4O
Molecular weight
396.494000
Exact mass
396.195011
XLogP
4.2834
TPSA
61.0200
HBA / HBD
4 / 2
Rotatable bonds
4
Heavy atoms / rings
30 / 5
Activity summary
IC50 unknown 5.90000000 nM
1 activity record(s) imported
InChIKey
JWHYKKKANGIQHW-UHFFFAOYSA-N
SMILES
CN(C)Cc1ccc(C2c3n[nH]c(=O)c4cccc(c34)NC2c2ccccc2)cc1
Aliases
BDBM50145086 (preferred) 9-(4-((dimethylamino)methyl)phenyl)-8-phenyl-8,9-dihydro-2H-pyrido[4,3,2-de]phthalazin-3(7H)-one (source_name) BDBM50145086 (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:BDBM50145086 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50145086 Open - 10.1021/acs.jmedchem.5b01498 PMID: 26652717
PubChem CID136344736 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(C)Cc1ccc(C2c3n[nH]c(=O)c4cccc(c34)NC2c2ccccc2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB046596/BDB046596.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB046596/BDB046596.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB046596/BDB046596.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB046596/BDB046596.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB046596/BDB046596.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50145086 IC50 5.9 nM Very high DOI: 10.1021/acs.jmedchem.5b01498
PMID: 26652717 		1