E3Docker 2.0

BDBM50379488

E3L054460

Internal ID: BDB054460

Activity data available Local docking-ready structure

Dock with O14965

Structure

/e3_file/ligand_db/generated/BDB054460/BDB054460.sdf

Basic Properties

Compound ID

E3L054460

Internal ID

BDB054460

Molecular formula

C23H30N8O

Molecular weight

434.548000

Exact mass

434.254258

XLogP

2.7034

TPSA

92.9000

HBA / HBD

6 / 2

Rotatable bonds

Heavy atoms / rings

32 / 6

Activity summary

IC50 unknown 80.00000000 nM
1 activity record(s) imported

InChIKey

AKBNORYPCWJWFZ-QXGSTGNESA-N

SMILES

CNC[C@@H]1CCCN1C(=O)c1cc(Nc2ncc3cnn([C@@H]4C[C@H]5C[C@H]5C4)c3n2)cn1C

Aliases

BDBM50379488 (preferred) BDBM50379488 (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:BDBM50379488	medium ; target=Aurora kinase A

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50379488	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	CNC[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/BDB054460/BDB054460.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB054460/BDB054460.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB054460/BDB054460.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB054460/BDB054460.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB054460/BDB054460.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Aurora kinase A O14965 E3 ligase component	BindingDB:BDBM50379488	IC50	80 nM	High	DOI: 10.1016/j.bmcl.2012.01.019 PMID: 22326168	1