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BDBM50379493

E3L054465
Internal ID: BDB054465
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB054465/BDB054465.sdf
Basic Properties
Compound ID
E3L054465
Internal ID
BDB054465
Molecular formula
C24H30N8O2
Molecular weight
462.558000
Exact mass
462.249172
XLogP
2.5722
TPSA
101.1800
HBA / HBD
6 / 1
Rotatable bonds
5
Heavy atoms / rings
34 / 6
Activity summary
IC50 unknown 19.00000000 nM
1 activity record(s) imported
InChIKey
ZZFGCFQOWNBGHP-QXGSTGNESA-N
SMILES
CN(C)C(=O)[C@@H]1CCCN1C(=O)c1cc(Nc2ncc3cnn([C@@H]4C[C@H]5C[C@H]5C4)c3n2)cn1C
Aliases
BDBM50379493 (preferred) BDBM50379493 (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:BDBM50379493 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50379493 Open - 10.1016/j.bmcl.2012.01.019 PMID: 22326168
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(C)C(=O)[C@@H]1CCCN1C(=O)c1cc(Nc2ncc3cnn([C@@H]4C[C@H]5C[C@H]5C4)c3n2)cn1C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB054465/BDB054465.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB054465/BDB054465.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB054465/BDB054465.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB054465/BDB054465.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB054465/BDB054465.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50379493 IC50 19 nM High DOI: 10.1016/j.bmcl.2012.01.019
PMID: 22326168 		1