E3Docker 2.0

BDBM50418237

E3L055466

Internal ID: BDB055466

Activity data available Local docking-ready structure

Dock with O14965

Structure

/e3_file/ligand_db/generated/BDB055466/BDB055466.sdf

Basic Properties

Compound ID

E3L055466

Internal ID

BDB055466

Molecular formula

C16H19N7O

Molecular weight

325.376000

Exact mass

325.165108

XLogP

1.4094

TPSA

118.9700

HBA / HBD

7 / 3

Rotatable bonds

Heavy atoms / rings

24 / 4

Activity summary

IC50 unknown 12589.00000000 nM
1 activity record(s) imported

InChIKey

WNVXQKKSIHKYCX-SECBINFHSA-N

SMILES

C[C@@H]1COCCN1c1cc(-c2ccc3c(N)[nH]nc3c2)nc(N)n1

Aliases

BDBM50418237 (preferred) 6-{2-Amino-6-[(3r)-3-Methylmorpholin-4-Yl]pyrimidin-4-Yl}-2h-Indazol-3-Amine (source_name) BDBM50418237 (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:BDBM50418237	medium ; target=Aurora kinase A

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50418237	Open	-	10.1021/jm101527u PMID: 21341675
PubChem	CID46215988	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	C[C@@H]1COCCN1c1cc(-c2ccc3c(N)[nH]nc3c2)nc(N)n1	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB055466/BDB055466.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB055466/BDB055466.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB055466/BDB055466.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB055466/BDB055466.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB055466/BDB055466.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Aurora kinase A O14965 E3 ligase component	BindingDB:BDBM50418237	IC50	12589 nM	Low	DOI: 10.1021/jm101527u PMID: 21341675	1