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BDBM50365426

E3L054154
Internal ID: BDB054154
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB054154/BDB054154.sdf
Basic Properties
Compound ID
E3L054154
Internal ID
BDB054154
Molecular formula
C17H15N3O3
Molecular weight
309.325000
Exact mass
309.111341
XLogP
2.6752
TPSA
77.2500
HBA / HBD
5 / 1
Rotatable bonds
5
Heavy atoms / rings
23 / 3
Activity summary
IC50 > 10000.00000000 nM
1 activity record(s) imported
InChIKey
NDXJIXWTFPGHAI-UHFFFAOYSA-N
SMILES
COc1ccc(-c2ocnc2C(=O)NCc2ccncc2)cc1
Aliases
BDBM50365426 (preferred) 5-(4-Methoxyphenyl)-N-(Pyridin-4-Ylmethyl)-1,3-Oxazole-4-Carboxamide (source_name) BDBM50365426 (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:BDBM50365426 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50365426 Open - 10.1016/j.bmcl.2012.01.034 PMID: 22310227
PubChem CID56643097 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(-c2ocnc2C(=O)NCc2ccncc2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB054154/BDB054154.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB054154/BDB054154.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB054154/BDB054154.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB054154/BDB054154.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB054154/BDB054154.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50365426 IC50 >10000 nM Low DOI: 10.1016/j.bmcl.2012.01.034
PMID: 22310227 		1