E3Docker 2.0

BDBM50379504

E3L054476

Internal ID: BDB054476

Activity data available Local docking-ready structure

Dock with O14965

Structure

/e3_file/ligand_db/generated/BDB054476/BDB054476.sdf

Basic Properties

Compound ID

E3L054476

Internal ID

BDB054476

Molecular formula

C14H17N7O

Molecular weight

299.338000

Exact mass

299.149458

XLogP

1.5882

TPSA

103.6500

HBA / HBD

5 / 2

Rotatable bonds

Heavy atoms / rings

22 / 3

Activity summary

IC50 unknown 230.00000000 nM
1 activity record(s) imported

InChIKey

GIYOYGQGQYMCFG-UHFFFAOYSA-N

SMILES

CC(C)n1ncc2cnc(Nc3cc(C(N)=O)n(C)c3)nc21

Aliases

BDBM50379504 (preferred) 1-Methyl-4-[(1-propan-2-ylpyrazolo[3,4-d]pyrimidin-6-yl)amino]pyrrole-2-carboxamide (source_name) BDBM50379504 (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:BDBM50379504	medium ; target=Aurora kinase A

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50379504	Open	-	10.1016/j.bmcl.2012.01.019 PMID: 22326168
PubChem	CID70691585	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	CC(C)n1ncc2cnc(Nc3cc(C(N)=O)n(C)c3)nc21	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB054476/BDB054476.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB054476/BDB054476.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB054476/BDB054476.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB054476/BDB054476.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB054476/BDB054476.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Aurora kinase A O14965 E3 ligase component	BindingDB:BDBM50379504	IC50	230 nM	Moderate	DOI: 10.1016/j.bmcl.2012.01.019 PMID: 22326168	1