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3-(4-methylphenyl)-2H-2,6-naphthyridin-1-one

E3L045606
Internal ID: BDB045606
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB045606/BDB045606.sdf
Basic Properties
Compound ID
E3L045606
Internal ID
BDB045606
Molecular formula
C15H12N2O
Molecular weight
236.274000
Exact mass
236.094963
XLogP
2.8985
TPSA
45.7500
HBA / HBD
2 / 1
Rotatable bonds
1
Heavy atoms / rings
18 / 3
Activity summary
IC50 unknown 43000.00000000 nM
1 activity record(s) imported
InChIKey
FBNVJEHMMMVPBM-UHFFFAOYSA-N
SMILES
Cc1ccc(-c2cc3cnccc3c(=O)[nH]2)cc1
Aliases
BDBM50094924 (preferred) 3-(4-methylphenyl)-2H-2,6-naphthyridin-1-one (source_name) BDBM50094924 (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:BDBM50094924 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50094924 Open - 10.1016/j.bmc.2015.05.005 PMID: 26026769
PubChem CID76280997 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccc(-c2cc3cnccc3c(=O)[nH]2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB045606/BDB045606.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045606/BDB045606.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045606/BDB045606.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045606/BDB045606.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045606/BDB045606.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50094924 IC50 43000 nM Low DOI: 10.1016/j.bmc.2015.05.005
PMID: 26026769 		1