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2-Amino-5H-benzo[c][1,5]naphthyridin-6-one

E3L046280
Internal ID: BDB046280
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB046280/BDB046280.sdf
Basic Properties
Compound ID
E3L046280
Internal ID
BDB046280
Molecular formula
C12H9N3O
Molecular weight
211.224000
Exact mass
211.074562
XLogP
1.6585
TPSA
71.7700
HBA / HBD
3 / 2
Rotatable bonds
0
Heavy atoms / rings
16 / 3
Activity summary
IC50 unknown 209.00000000 nM
1 activity record(s) imported
InChIKey
QYAMTQRTWXCNGH-UHFFFAOYSA-N
SMILES
Nc1ccc2[nH]c(=O)c3ccccc3c2n1
Aliases
BDBM50130571 (preferred) 2-Amino-5H-benzo[c][1,5]naphthyridin-6-one (source_name) BDBM50130571 (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:BDBM50130571 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50130571 Open - 10.1021/jm030109s PMID: 12825952
PubChem CID10867569 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Nc1ccc2[nH]c(=O)c3ccccc3c2n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB046280/BDB046280.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB046280/BDB046280.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB046280/BDB046280.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB046280/BDB046280.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB046280/BDB046280.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50130571 IC50 209 nM Moderate DOI: 10.1021/jm030109s
PMID: 12825952 		1