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1-amino-5H-benzo[c][1,8]naphthyridin-6-one

E3L055941
Internal ID: BDB055941
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB055941/BDB055941.sdf
Basic Properties
Compound ID
E3L055941
Internal ID
BDB055941
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 3010.00000000 nM
1 activity record(s) imported
InChIKey
CHZAQVIQFADGJA-UHFFFAOYSA-N
SMILES
Nc1ccnc2[nH]c(=O)c3ccccc3c12
Aliases
BDBM50433650 (preferred) 1-amino-5H-benzo[c][1,8]naphthyridin-6-one (source_name) BDBM50433650 (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:BDBM50433650 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50433650 Open - 10.1016/j.bmcl.2013.03.008 PMID: 23570792
PubChem CID68650098 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Nc1ccnc2[nH]c(=O)c3ccccc3c12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB055941/BDB055941.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB055941/BDB055941.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB055941/BDB055941.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB055941/BDB055941.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB055941/BDB055941.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50433650 IC50 3010 nM Low DOI: 10.1016/j.bmcl.2013.03.008
PMID: 23570792 		1