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BDBM50363995

E3L054087

Internal ID: BDB054087

Activity data available Local docking-ready structure

Dock with O14965

Structure

/e3_file/ligand_db/generated/BDB054087/BDB054087.sdf

Basic Properties

Compound ID

E3L054087

Internal ID

BDB054087

Molecular formula

C35H8N16O12S2

Molecular weight

908.683000

Exact mass

907.994902

XLogP

-9.4436

TPSA

470.9600

HBA / HBD

14 / 0

Rotatable bonds

Heavy atoms / rings

65 / 2

Activity summary

IC50 unknown 91000.00000000 nM
1 activity record(s) imported

InChIKey

JTJQUKVXXPGKPT-MHJVTTCDSA-N

SMILES

[C][C@@H]([O])[C@@H]1[N]C(=O)[C][N]C(=O)[C@H]([C]C([O])=O)[N]C(=O)[C@@H]([N])[C]SS[C][C@@H](C(=O)[N][C]C([N])=O)[N]C(=O)[C@H]([C][C][C]N=C([N])[N])[N]C(=O)[C@H]([C][C][C]N=C([N])[N])[N]C(=O)[C@@H]2[C][C][C]N2C1=O

Aliases

BDBM50363995 (preferred) BDBM50363995 (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:BDBM50363995	medium ; target=Aurora kinase A

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50363995	Open	-	10.1016/j.bmc.2011.09.049 PMID: 22004849

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	[C][C@@H]([O])[C@@H]1[N]C(=O)[C][N]C(=O)[C@H]([C]C([O])=O)[N]C(=O)[C@@H]([N])[C]SS[C][C@@H](C(=O)[N][C]C([N])=O)[N]C(=O)[C@H]([C][C][C]N=C([N])[N])[N]C(=O)[C@H]([C][C][C]N=C([N])[N])[N]C(=O)[C@@H]2[C][C][C]N2C1=O	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB054087/BDB054087.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB054087/BDB054087.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB054087/BDB054087.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB054087/BDB054087.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB054087/BDB054087.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Aurora kinase A O14965 E3 ligase component	BindingDB:BDBM50363995	IC50	91000 nM	Low	DOI: 10.1016/j.bmc.2011.09.049 PMID: 22004849	1