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[3,4'-Bipyridin]-5-amine, 6-methoxy-

E3L057198
Internal ID: BDB057198
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB057198/BDB057198.sdf
Basic Properties
Compound ID
E3L057198
Internal ID
BDB057198
Molecular formula
C11H11N3O
Molecular weight
201.229000
Exact mass
201.090212
XLogP
1.7344
TPSA
61.0300
HBA / HBD
4 / 1
Rotatable bonds
2
Heavy atoms / rings
15 / 2
Activity summary
Ki unknown 184700.00000000 nM
1 activity record(s) imported
InChIKey
SEBMZUMTPNGZEV-UHFFFAOYSA-N
SMILES
COc1ncc(-c2ccncc2)cc1N
Aliases
BDBM50465483 (preferred) [3,4'-Bipyridin]-5-amine, 6-methoxy- (source_name) BDBM50465483 (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:BDBM50465483 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50465483 Open - 10.1016/j.bmc.2018.04.033 PMID: 29764757
PubChem CID13942472 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ncc(-c2ccncc2)cc1N keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB057198/BDB057198.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB057198/BDB057198.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB057198/BDB057198.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB057198/BDB057198.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB057198/BDB057198.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50465483 Ki 184700 nM Low DOI: 10.1016/j.bmc.2018.04.033
PMID: 29764757 		1