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BDBM36467

E3L001953

Internal ID: BDB001953

Activity data available Local docking-ready structure

Dock with O14965

Structure

/e3_file/ligand_db/generated/BDB001953/BDB001953.sdf

Basic Properties

Compound ID

E3L001953

Internal ID

BDB001953

Molecular formula

C31H35N9O2

Molecular weight

565.682000

Exact mass

565.291371

XLogP

4.1170

TPSA

146.9700

HBA / HBD

9 / 4

Rotatable bonds

Heavy atoms / rings

42 / 5

Activity summary

IC50 unknown 6300.00000000 nM
1 activity record(s) imported

InChIKey

PLMYMCBEALPSII-JINQPTGOSA-N

SMILES

COc1ccccc1CCNc1nc(NC(Cc2c[nH]c3ncccc23)C(N)=O)nc(N(C)[C@@H](C)c2ccccc2)n1

Aliases

BDBM36467 (preferred) 2-(4-(2-Methoxyphenethylamino)-6-(methyl((S)-1-phenylethyl)amino)-1,3,5-triazin-2-ylamino)-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propanamide (source_name) BDBM36467 (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:BDBM36467	medium ; target=Aurora kinase A

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM36467	Open	-	10.1038/nchembio.211 PMID: 19648931
PubChem	CID24767910	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	COc1ccccc1CCNc1nc(NC(Cc2c[nH]c3ncccc23)C(N)=O)nc(N(C)[C@@H](C)c2ccccc2)n1	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB001953/BDB001953.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB001953/BDB001953.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB001953/BDB001953.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB001953/BDB001953.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB001953/BDB001953.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Aurora kinase A O14965 E3 ligase component	BindingDB:BDBM36467	IC50	6300 nM	Low	DOI: 10.1038/nchembio.211 PMID: 19648931	1