E3Docker 2.0

BDBM50574091

E3L061122

Internal ID: BDB061122

Activity data available Local docking-ready structure

Dock with O14965

Structure

/e3_file/ligand_db/generated/BDB061122/BDB061122.sdf

Basic Properties

Compound ID

E3L061122

Internal ID

BDB061122

Molecular formula

C21H15ClN4S

Molecular weight

390.899000

Exact mass

390.070595

XLogP

5.7837

TPSA

35.1200

HBA / HBD

3 / 0

Rotatable bonds

Heavy atoms / rings

27 / 5

Activity summary

IC50 unknown 1300.00000000 nM
1 activity record(s) imported

InChIKey

JGDCBWHESDAKNG-UHFFFAOYSA-N

SMILES

Cn1cc(-c2ccn3c(-c4ccc(-c5cccc(Cl)c5)s4)cnc3c2)cn1

Aliases

BDBM50574091 (preferred) 3-[5-(3-Chlorophenyl)thiophen-2-yl]-7-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyridine (source_name) BDBM50574091 (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:BDBM50574091	medium ; target=Aurora kinase A

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50574091	Open	-	10.1016/j.ejmech.2021.113776 PMID: 34479037
PubChem	CID164612637	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	Cn1cc(-c2ccn3c(-c4ccc(-c5cccc(Cl)c5)s4)cnc3c2)cn1	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB061122/BDB061122.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB061122/BDB061122.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB061122/BDB061122.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB061122/BDB061122.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB061122/BDB061122.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Aurora kinase A O14965 E3 ligase component	BindingDB:BDBM50574091	IC50	1300 nM	Low	DOI: 10.1016/j.ejmech.2021.113776 PMID: 34479037	1