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BDBM50355465

E3L053814
Internal ID: BDB053814
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB053814/BDB053814.sdf
Basic Properties
Compound ID
E3L053814
Internal ID
BDB053814
Molecular formula
C14H14N6O
Molecular weight
282.307000
Exact mass
282.122909
XLogP
1.9967
TPSA
90.8800
HBA / HBD
6 / 2
Rotatable bonds
4
Heavy atoms / rings
21 / 3
Activity summary
Ki > 7000.00000000 nM
1 activity record(s) imported
InChIKey
FELCCLMGXTVEGI-UHFFFAOYSA-N
SMILES
COc1ccccc1Nc1nc(N)n(-c2ccccn2)n1
Aliases
BDBM50355465 (preferred) n3-(2-Methoxy-phenyl)-1-pyridin-2-yl-1h-[1,2,4]triazole-3,5-diamine (source_name) BDBM50355465 (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:BDBM50355465 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50355465 Open - 10.1021/jm200712h PMID: 21970471
PubChem CID56595687 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccccc1Nc1nc(N)n(-c2ccccn2)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB053814/BDB053814.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB053814/BDB053814.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB053814/BDB053814.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB053814/BDB053814.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB053814/BDB053814.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50355465 Ki >7000 nM Low DOI: 10.1021/jm200712h
PMID: 21970471 		1