E3Docker 2.0

BDBM50379497

E3L054469

Internal ID: BDB054469

Activity data available Local docking-ready structure

Dock with O14965

Structure

/e3_file/ligand_db/generated/BDB054469/BDB054469.sdf

Basic Properties

Compound ID

E3L054469

Internal ID

BDB054469

Molecular formula

C22H27N7O2

Molecular weight

421.505000

Exact mass

421.222623

XLogP

2.4763

TPSA

101.1000

HBA / HBD

6 / 2

Rotatable bonds

Heavy atoms / rings

31 / 6

Activity summary

IC50 unknown 4.00000000 nM
1 activity record(s) imported

InChIKey

SYCRYYILCMOTOI-DACLVMHWSA-N

SMILES

Cn1cc(Nc2ncc3cnn([C@@H]4C[C@H]5C[C@H]5C4)c3n2)cc1C(=O)N1CCC[C@H]1CO

Aliases

BDBM50379497 (preferred) BDBM50379497 (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:BDBM50379497	medium ; target=Aurora kinase A

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50379497	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)N1CCC[C@H]1CO	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB054469/BDB054469.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB054469/BDB054469.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB054469/BDB054469.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB054469/BDB054469.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB054469/BDB054469.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Aurora kinase A O14965 E3 ligase component	BindingDB:BDBM50379497	IC50	4 nM	Very high	DOI: 10.1016/j.bmcl.2012.01.019 PMID: 22326168	1