< Back to small molecule database

BDBM50379495

E3L054467
Internal ID: BDB054467
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB054467/BDB054467.sdf
Basic Properties
Compound ID
E3L054467
Internal ID
BDB054467
Molecular formula
C21H25N7O
Molecular weight
391.479000
Exact mass
391.212058
XLogP
3.1154
TPSA
80.8700
HBA / HBD
5 / 1
Rotatable bonds
4
Heavy atoms / rings
29 / 6
Activity summary
IC50 unknown 17.00000000 nM
1 activity record(s) imported
InChIKey
YQEBSIBQRPFUBN-XOIINTDNSA-N
SMILES
Cn1cc(Nc2ncc3cnn([C@@H]4C[C@H]5C[C@H]5C4)c3n2)cc1C(=O)N1CCCC1
Aliases
BDBM50379495 (preferred) BDBM50379495 (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:BDBM50379495 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50379495 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 Cn1cc(Nc2ncc3cnn([C@@H]4C[C@H]5C[C@H]5C4)c3n2)cc1C(=O)N1CCCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB054467/BDB054467.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB054467/BDB054467.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB054467/BDB054467.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB054467/BDB054467.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB054467/BDB054467.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50379495 IC50 17 nM High DOI: 10.1016/j.bmcl.2012.01.019
PMID: 22326168 		1