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1-Chlorobenzo[C][1,8]naphthyridin-6(5H)-one

E3L055942
Internal ID: BDB055942
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB055942/BDB055942.sdf
Basic Properties
Compound ID
E3L055942
Internal ID
BDB055942
Molecular formula
C12H7ClN2O
Molecular weight
230.654000
Exact mass
230.024691
XLogP
2.7297
TPSA
45.7500
HBA / HBD
2 / 1
Rotatable bonds
0
Heavy atoms / rings
16 / 3
Activity summary
IC50 unknown 3010.00000000 nM
1 activity record(s) imported
InChIKey
CJXHWGOMJRWEGM-UHFFFAOYSA-N
SMILES
O=c1[nH]c2nccc(Cl)c2c2ccccc12
Aliases
BDBM50433651 (preferred) 1-Chlorobenzo[C][1,8]naphthyridin-6(5H)-one (source_name) BDBM50433651 (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:BDBM50433651 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50433651 Open - 10.1016/j.bmcl.2013.03.008 PMID: 23570792
PubChem CID58168008 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=c1[nH]c2nccc(Cl)c2c2ccccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB055942/BDB055942.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB055942/BDB055942.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB055942/BDB055942.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB055942/BDB055942.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB055942/BDB055942.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50433651 IC50 3010 nM Low DOI: 10.1016/j.bmcl.2013.03.008
PMID: 23570792 		1