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Mpi-0479605

E3L054761
Internal ID: BDB054761
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB054761/BDB054761.sdf
Basic Properties
Compound ID
E3L054761
Internal ID
BDB054761
Molecular formula
C22H29N7O
Molecular weight
407.522000
Exact mass
407.243359
XLogP
3.9861
TPSA
90.9900
HBA / HBD
7 / 3
Rotatable bonds
5
Heavy atoms / rings
30 / 5
Activity summary
IC50 > 10000.00000000 nM
1 activity record(s) imported
InChIKey
OVJBNYKNHXJGSA-UHFFFAOYSA-N
SMILES
Cc1cc(N2CCOCC2)ccc1Nc1nc(NC2CCCCC2)c2[nH]cnc2n1
Aliases
BDBM50386816 (preferred) Mpi-0479605 (source_name) BDBM50386816 (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:BDBM50386816 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50386816 Open - 10.1016/j.bmcl.2012.04.131 PMID: 22632936
PubChem CID46909588 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(N2CCOCC2)ccc1Nc1nc(NC2CCCCC2)c2[nH]cnc2n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB054761/BDB054761.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB054761/BDB054761.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB054761/BDB054761.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB054761/BDB054761.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB054761/BDB054761.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50386816 IC50 >10000 nM Low DOI: 10.1016/j.bmcl.2012.04.131
PMID: 22632936 		1