E3Docker 2.0

PI3Kdelta/gamma-IN-1

E3L048000

Internal ID: BDB048000

Activity data available Local docking-ready structure

Dock with O14965

Structure

/e3_file/ligand_db/generated/BDB048000/BDB048000.sdf

Basic Properties

Compound ID

E3L048000

Internal ID

BDB048000

Molecular formula

C25H28N6O4S

Molecular weight

508.604000

Exact mass

508.189274

XLogP

3.0319

TPSA

118.9700

HBA / HBD

8 / 2

Rotatable bonds

Heavy atoms / rings

36 / 5

Activity summary

IC50 unknown 150.00000000 nM
2 activity record(s) imported

InChIKey

GHKMIOAEPALCFS-UHFFFAOYSA-N

SMILES

Cc1ccc2c(c1)C(=O)N(C)c1cnc(Nc3cccc(S(=O)(=O)N4CCC(O)CC4)c3)nc1N2C

Aliases

BDBM50193031 (preferred) PI3Kdelta/gamma-IN-1 (source_name) BDBM50193031 (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:BDBM50193031	medium ; target=Aurora kinase A

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50193031	Open	-	10.7270/Q20868G7; 10.1021/acsmedchemlett.6b00209 PMID: 27774127
PubChem	CID132005225	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	Cc1ccc2c(c1)C(=O)N(C)c1cnc(Nc3cccc(S(=O)(=O)N4CCC(O)CC4)c3)nc1N2C	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB048000/BDB048000.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB048000/BDB048000.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB048000/BDB048000.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB048000/BDB048000.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB048000/BDB048000.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Aurora kinase A O14965 E3 ligase component	BindingDB:BDBM50193031	IC50	151 nM	Moderate	DOI: 10.7270/Q20868G7	1
Aurora kinase A O14965 E3 ligase component	BindingDB:BDBM50193031	IC50	150 nM	Moderate	DOI: 10.1021/acsmedchemlett.6b00209 PMID: 27774127	1