E3Docker 2.0

BDBM50198046

E3L048258

Internal ID: BDB048258

Activity data available Local docking-ready structure

Dock with O14965

Structure

/e3_file/ligand_db/generated/BDB048258/BDB048258.sdf

Basic Properties

Compound ID

E3L048258

Internal ID

BDB048258

Molecular formula

C20H21N3OS

Molecular weight

351.475000

Exact mass

351.140533

XLogP

4.6129

TPSA

45.5600

HBA / HBD

4 / 0

Rotatable bonds

Heavy atoms / rings

25 / 3

Activity summary

IC50 unknown 1600.00000000 nM
1 activity record(s) imported

InChIKey

CRDQRDQYDCMICN-WLYMUMEZSA-N

SMILES

CN1C(=O)/C(=C/c2ccncc2)S/C1=N\c1ccc(C(C)(C)C)cc1

Aliases

BDBM50198046 (preferred) BDBM50198046 (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:BDBM50198046	medium ; target=Aurora kinase A

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50198046	Open	-	10.1021/acs.jmedchem.6b00709 PMID: 27391133

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	CN1C(=O)/C(=C/c2ccncc2)S/C1=N\c1ccc(C(C)(C)C)cc1	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB048258/BDB048258.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB048258/BDB048258.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB048258/BDB048258.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB048258/BDB048258.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB048258/BDB048258.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Aurora kinase A O14965 E3 ligase component	BindingDB:BDBM50198046	IC50	1600 nM	Low	DOI: 10.1021/acs.jmedchem.6b00709 PMID: 27391133	1