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BDBM50427916

E3L055709
Internal ID: BDB055709
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB055709/BDB055709.sdf
Basic Properties
Compound ID
E3L055709
Internal ID
BDB055709
Molecular formula
C25H20N4O3
Molecular weight
424.460000
Exact mass
424.153541
XLogP
2.7284
TPSA
103.9500
HBA / HBD
4 / 3
Rotatable bonds
4
Heavy atoms / rings
32 / 5
Activity summary
IC50 unknown 145750.00000000 nM
1 activity record(s) imported
InChIKey
TXYNKIHXMROUHO-UHFFFAOYSA-N
SMILES
O=C(NC1CNC(=O)c2ccccc21)c1cccc(Cc2n[nH]c(=O)c3ccccc23)c1
Aliases
BDBM50427916 (preferred) N-(1-oxo-3,4-dihydro-2H-isoquinolin-4-yl)-3-[(4-oxo-3H-phthalazin-1-yl)methyl]benzamide (source_name) BDBM50427916 (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:BDBM50427916 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50427916 Open - 10.1021/jm301825t PMID: 23473053
PubChem CID71605032 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(NC1CNC(=O)c2ccccc21)c1cccc(Cc2n[nH]c(=O)c3ccccc23)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB055709/BDB055709.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB055709/BDB055709.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB055709/BDB055709.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB055709/BDB055709.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB055709/BDB055709.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50427916 IC50 145750 nM Low DOI: 10.1021/jm301825t
PMID: 23473053 		1