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Benzo[h]-1,6-naphthyridin-5(6H)-one

E3L046290
Internal ID: BDB046290
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB046290/BDB046290.sdf
Basic Properties
Compound ID
E3L046290
Internal ID
BDB046290
Molecular formula
C12H8N2O
Molecular weight
196.209000
Exact mass
196.063663
XLogP
2.0763
TPSA
45.7500
HBA / HBD
2 / 1
Rotatable bonds
0
Heavy atoms / rings
15 / 3
Activity summary
IC50 unknown 2900.00000000 nM
1 activity record(s) imported
InChIKey
JMTLQELGMAHUEB-UHFFFAOYSA-N
SMILES
O=c1[nH]c2ccccc2c2ncccc12
Aliases
BDBM50130581 (preferred) Benzo[h]-1,6-naphthyridin-5(6H)-one (source_name) BDBM50130581 (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:BDBM50130581 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50130581 Open - 10.1021/jm030109s PMID: 12825952
PubChem CID10878066 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=c1[nH]c2ccccc2c2ncccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB046290/BDB046290.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB046290/BDB046290.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB046290/BDB046290.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB046290/BDB046290.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB046290/BDB046290.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50130581 IC50 2900 nM Low DOI: 10.1021/jm030109s
PMID: 12825952 		1