E3Docker 2.0

< Back to small molecule database

Alisertib

E3L050779

Internal ID: BDB050779

Activity data available Local docking-ready structure

Dock with O14965

Structure

/e3_file/ligand_db/generated/BDB050779/BDB050779.sdf

Basic Properties

Compound ID

E3L050779

Internal ID

BDB050779

Molecular formula

C27H20ClFN4O4

Molecular weight

518.932000

Exact mass

518.115711

XLogP

5.7461

TPSA

105.9300

HBA / HBD

7 / 2

Rotatable bonds

Heavy atoms / rings

37 / 5

Activity summary

IC50 unknown 0.04000000 nM
25 activity record(s) imported

InChIKey

ZLHFILGSQDJULK-UHFFFAOYSA-N

SMILES

COc1cc(Nc2ncc3c(n2)-c2ccc(Cl)cc2C(c2c(F)cccc2OC)=NC3)ccc1C(=O)O

Aliases

BDBM50277545 (preferred) Alisertib (source_name) BDBM50277545 (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:BDBM50277545	medium ; target=Aurora kinase A

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50277545	Open	-	10.1002/cbic.201300613; 10.1021/cb100053q; 10.7270/Q28K77Z2; 10.7270/Q2ZG6V8B; 10.1021/jm501326k; 10.1021/ml500409n; 10.1021/acs.jmedchem.6b00709; 10.1021/jm8012129; 10.1016/j.bmcl.2013.04.039; 10.1021/jm400798j; 10.1016/j.ejmech.2017.08.045; 10.1016/j.bmc.2018.11.006; 10.1016/j.bmc.2020.115351; 10.1021/acs.jmedchem.0c00093; 10.1021/acs.jmedchem.0c01806; 10.7270/Q2FF3XF8; 10.7270/Q2QJ7P11 PMID: 24403173; 20426425; 25369539; 26101564; 27391133; 19320489; 23664099; 23937569; 28918096; 30502115; 32035750; 32352776; 34009981; 35167283; 26254279
PubChem	CID24771867	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	COc1cc(Nc2ncc3c(n2)-c2ccc(Cl)cc2C(c2c(F)cccc2OC)=NC3)ccc1C(=O)O	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB050779/BDB050779.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB050779/BDB050779.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB050779/BDB050779.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB050779/BDB050779.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB050779/BDB050779.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Aurora kinase A O14965 E3 ligase component	BindingDB:BDBM50277545	IC50	84 nM	High	DOI: 10.7270/Q2QJ7P11 PMID: 26254279	1
Aurora kinase A O14965 E3 ligase component	BindingDB:BDBM50277545	IC50	1.2 nM	Very high	DOI: 10.1016/j.bmc.2018.11.006 PMID: 30502115	1
Aurora kinase A O14965 E3 ligase component	BindingDB:BDBM50277545	IC50	49 nM	High	DOI: 10.7270/Q2QJ7P11 PMID: 26254279	1
Aurora kinase A O14965 E3 ligase component	BindingDB:BDBM50277545	IC50	6.7 nM	Very high	DOI: 10.1021/acs.jmedchem.6b00709 PMID: 27391133	1
Aurora kinase A O14965 E3 ligase component	BindingDB:BDBM50277545	IC50	3.5 nM	Very high	DOI: 10.1021/cb100053q PMID: 20426425	1
Aurora kinase A O14965 E3 ligase component	BindingDB:BDBM50277545	IC50	0.6 nM	Very high	DOI: 10.7270/Q2ZG6V8B	1
Aurora kinase A O14965 E3 ligase component	BindingDB:BDBM50277545	IC50	1.2 nM	Very high	DOI: 10.1021/acs.jmedchem.0c00093 PMID: 32352776	1
Aurora kinase A O14965 E3 ligase component	BindingDB:BDBM50277545	IC50	1 nM	Very high	DOI: 10.1021/jm8012129 PMID: 19320489	1
Aurora kinase A O14965 E3 ligase component	BindingDB:BDBM50277545	IC50	7 nM	Very high	DOI: 10.1021/ml500409n PMID: 26101564	1
Aurora kinase A O14965 E3 ligase component	BindingDB:BDBM50277545	IC50	0.04 nM	Very high	DOI: 10.1021/acs.jmedchem.6b00709 PMID: 27391133	1
Aurora kinase A O14965 E3 ligase component	BindingDB:BDBM50277545	IC50	100 nM	High	DOI: 10.1021/jm400798j PMID: 23937569	1
Aurora kinase A O14965 E3 ligase component	BindingDB:BDBM50277545	IC50	15 nM	High	DOI: 10.7270/Q2QJ7P11 PMID: 26254279	1
Aurora kinase A O14965 E3 ligase component	BindingDB:BDBM50277545	IC50	0.6 nM	Very high	DOI: 10.7270/Q28K77Z2	1
Aurora kinase A O14965 E3 ligase component	BindingDB:BDBM50277545	IC50	502 nM	Moderate	DOI: 10.7270/Q2QJ7P11 PMID: 26254279	1
Aurora kinase A O14965 E3 ligase component	BindingDB:BDBM50277545	IC50	1.2 nM	Very high	DOI: 10.1016/j.ejmech.2017.08.045 PMID: 28918096	1
Aurora kinase A O14965 E3 ligase component	BindingDB:BDBM50277545	IC50	0.69 nM	Very high	DOI: 10.1002/cbic.201300613 PMID: 24403173	1
Aurora kinase A O14965 E3 ligase component	BindingDB:BDBM50277545	IC50	13 nM	High	DOI: 10.1021/acs.jmedchem.0c01806 PMID: 34009981	1
Aurora kinase A O14965 E3 ligase component	BindingDB:BDBM50277545	IC50	1 nM	Very high	DOI: 10.1016/j.bmcl.2013.04.039 PMID: 23664099	1
Aurora kinase A O14965 E3 ligase component	BindingDB:BDBM50277545	IC50	1 nM	Very high	DOI: 10.1021/jm501326k PMID: 25369539	1
Aurora kinase A O14965 E3 ligase component	BindingDB:BDBM50277545	IC50	1098 nM	Low	DOI: 10.7270/Q2QJ7P11 PMID: 26254279	1
Aurora kinase A O14965 E3 ligase component	BindingDB:BDBM50277545	IC50	1.2 nM	Very high	DOI: 10.1016/j.bmc.2020.115351 PMID: 32035750	1
Aurora kinase A O14965 E3 ligase component	BindingDB:BDBM50277545	IC50	134 nM	Moderate	DOI: 10.7270/Q2QJ7P11 PMID: 26254279	1
Aurora kinase A O14965 E3 ligase component	BindingDB:BDBM50277545	IC50	1.2 nM	Very high	DOI: 10.7270/Q2FF3XF8 PMID: 35167283	1
Aurora kinase A O14965 E3 ligase component	BindingDB:BDBM50277545	Ki	0.136 nM	Very high	DOI: 10.1002/cbic.201300613 PMID: 24403173	1
Aurora kinase A O14965 E3 ligase component	BindingDB:BDBM50277545	Ki	1.86 nM	Very high	DOI: 10.1002/cbic.201300613 PMID: 24403173	1