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3-aminobenzo[c][1,5]naphthyridin-6(5H)-one

E3L046289
Internal ID: BDB046289
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB046289/BDB046289.sdf
Basic Properties
Compound ID
E3L046289
Internal ID
BDB046289
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 180.00000000 nM
2 activity record(s) imported
InChIKey
PSWYPUADRXNJGE-UHFFFAOYSA-N
SMILES
Nc1cnc2c(c1)[nH]c(=O)c1ccccc12
Aliases
BDBM50130580 (preferred) 3-aminobenzo[c][1,5]naphthyridin-6(5H)-one (source_name) BDBM50130580 (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:BDBM50130580 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50130580 Open - 10.1021/jm800902t; 10.1021/jm030109s PMID: 19125579; 12825952
PubChem CID16221809 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Nc1cnc2c(c1)[nH]c(=O)c1ccccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB046289/BDB046289.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB046289/BDB046289.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB046289/BDB046289.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB046289/BDB046289.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB046289/BDB046289.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50130580 IC50 180 nM Moderate DOI: 10.1021/jm030109s
PMID: 12825952 		1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50130580 IC50 180 nM Moderate DOI: 10.1021/jm800902t
PMID: 19125579 		1