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BDBM50433648

E3L055939
Internal ID: BDB055939
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB055939/BDB055939.sdf
Basic Properties
Compound ID
E3L055939
Internal ID
BDB055939
Molecular formula
C18H14N4O
Molecular weight
302.337000
Exact mass
302.116761
XLogP
3.4021
TPSA
83.8000
HBA / HBD
4 / 3
Rotatable bonds
2
Heavy atoms / rings
23 / 4
Activity summary
IC50 unknown 1150.00000000 nM
1 activity record(s) imported
InChIKey
IHHAFBJIDYEHKN-UHFFFAOYSA-N
SMILES
Nc1ccc(Nc2ccnc3[nH]c(=O)c4ccccc4c23)cc1
Aliases
BDBM50433648 (preferred) 1-(4-Aminophenylamino)benzo[c][1,8]naphthyridin-6(5H)-one (source_name) BDBM50433648 (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:BDBM50433648 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50433648 Open - 10.1016/j.bmcl.2013.03.008 PMID: 23570792
PubChem CID58168047 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Nc1ccc(Nc2ccnc3[nH]c(=O)c4ccccc4c23)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB055939/BDB055939.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB055939/BDB055939.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB055939/BDB055939.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB055939/BDB055939.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB055939/BDB055939.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50433648 IC50 1150 nM Low DOI: 10.1016/j.bmcl.2013.03.008
PMID: 23570792 		1