< Back to small molecule database

BDBM50516345

E3L058764
Internal ID: BDB058764
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB058764/BDB058764.sdf
Basic Properties
Compound ID
E3L058764
Internal ID
BDB058764
Molecular formula
C15H17N7O
Molecular weight
311.349000
Exact mass
311.149458
XLogP
2.4959
TPSA
101.5000
HBA / HBD
7 / 2
Rotatable bonds
5
Heavy atoms / rings
23 / 3
Activity summary
IC50 unknown 0.43800000 nM
1 activity record(s) imported
InChIKey
IMTMUIGEYABQPF-UHFFFAOYSA-N
SMILES
Cc1cnc(Nc2ccc(-c3nnn[nH]3)cc2)nc1OC(C)C
Aliases
BDBM50516345 (preferred) 5-methyl-4-propan-2-yloxy-N-[4-(2H-tetrazol-5-yl)phenyl]pyrimidin-2-amine (source_name) BDBM50516345 (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:BDBM50516345 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50516345 Open - 10.1016/j.ejmech.2019.05.071 PMID: 31200236
PubChem CID155540190 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cnc(Nc2ccc(-c3nnn[nH]3)cc2)nc1OC(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB058764/BDB058764.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB058764/BDB058764.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB058764/BDB058764.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB058764/BDB058764.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB058764/BDB058764.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50516345 IC50 0.438 nM Very high DOI: 10.1016/j.ejmech.2019.05.071
PMID: 31200236 		1