E3Docker 2.0

BDBM50379499

E3L054471

Internal ID: BDB054471

Activity data available Local docking-ready structure

Dock with O14965

Structure

/e3_file/ligand_db/generated/BDB054471/BDB054471.sdf

Basic Properties

Compound ID

E3L054471

Internal ID

BDB054471

Molecular formula

C23H29N7O2

Molecular weight

435.532000

Exact mass

435.238273

XLogP

3.1304

TPSA

90.1000

HBA / HBD

6 / 1

Rotatable bonds

Heavy atoms / rings

32 / 6

Activity summary

IC50 unknown 4.00000000 nM
1 activity record(s) imported

InChIKey

CPGPEVNIOCXOPN-QXGSTGNESA-N

SMILES

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

Aliases

BDBM50379499 (preferred) BDBM50379499 (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:BDBM50379499	medium ; target=Aurora kinase A

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50379499	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	COC[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/BDB054471/BDB054471.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB054471/BDB054471.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB054471/BDB054471.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB054471/BDB054471.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB054471/BDB054471.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Aurora kinase A O14965 E3 ligase component	BindingDB:BDBM50379499	IC50	4 nM	Very high	DOI: 10.1016/j.bmcl.2012.01.019 PMID: 22326168	1