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5-amino-1-methyl-[3,4'-bipyridin]-6(1H)-one

E3L057195
Internal ID: BDB057195
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB057195/BDB057195.sdf
Basic Properties
Compound ID
E3L057195
Internal ID
BDB057195
Molecular formula
C11H11N3O
Molecular weight
201.229000
Exact mass
201.090212
XLogP
1.0295
TPSA
60.9100
HBA / HBD
3 / 1
Rotatable bonds
1
Heavy atoms / rings
15 / 2
Activity summary
Ki unknown 99500.00000000 nM
1 activity record(s) imported
InChIKey
KXFHELHAHLKBTH-UHFFFAOYSA-N
SMILES
Cn1cc(-c2ccncc2)cc(N)c1=O
Aliases
BDBM50465480 (preferred) 5-amino-1-methyl-[3,4'-bipyridin]-6(1H)-one (source_name) BDBM50465480 (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:BDBM50465480 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50465480 Open - 10.1016/j.bmc.2018.04.033 PMID: 29764757
PubChem CID23339828 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1cc(-c2ccncc2)cc(N)c1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB057195/BDB057195.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB057195/BDB057195.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB057195/BDB057195.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB057195/BDB057195.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB057195/BDB057195.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50465480 Ki 99500 nM Low DOI: 10.1016/j.bmc.2018.04.033
PMID: 29764757 		1