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5H-Benzo(c)(1,8)naphthyridin-6-one

E3L046292
Internal ID: BDB046292
Activity data available Local docking-ready structure
Dock with O14965 Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB046292/BDB046292.sdf
Basic Properties
Compound ID
E3L046292
Internal ID
BDB046292
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 311.00000000 nM
2 activity record(s) imported
InChIKey
YLSBDRGLLZDAKB-UHFFFAOYSA-N
SMILES
O=c1[nH]c2ncccc2c2ccccc12
Aliases
BDBM50130583 (preferred) 5H-Benzo(c)(1,8)naphthyridin-6-one (source_name) BDBM50130583 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
O14965 AURKA;AIK;AIRK1;ARK1;AURA;AYK1;BTAK;IAK1;STK15;STK6
Aurora kinase A		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50130583 medium
; target=Aurora kinase A
P09874 PARP1;ADPRT;PPOL
Poly [ADP-ribose] polymerase 1		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50130583 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50130583 Open - 10.1016/j.bmcl.2013.03.008; 10.1021/jm030109s PMID: 23570792; 12825952
PubChem CID12342815 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=c1[nH]c2ncccc2c2ccccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB046292/BDB046292.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB046292/BDB046292.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB046292/BDB046292.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB046292/BDB046292.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB046292/BDB046292.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50130583 IC50 5540 nM Low DOI: 10.1016/j.bmcl.2013.03.008
PMID: 23570792 		1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50130583 IC50 311 nM Moderate DOI: 10.1021/jm030109s
PMID: 12825952 		1