E3Docker 2.0

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Tozasertib

E3L043197

Internal ID: BDB043197

Activity data available Local docking-ready structure

Dock with O14965

Structure

/e3_file/ligand_db/generated/BDB043197/BDB043197.sdf

Basic Properties

Compound ID

E3L043197

Internal ID

BDB043197

Molecular formula

C23H28N8OS

Molecular weight

464.599000

Exact mass

464.210679

XLogP

3.5032

TPSA

102.0700

HBA / HBD

8 / 3

Rotatable bonds

Heavy atoms / rings

33 / 5

Activity summary

Ki unknown 0.37000000 nM
26 activity record(s) imported

InChIKey

GCIKSSRWRFVXBI-UHFFFAOYSA-N

SMILES

Cc1cc(Nc2cc(N3CCN(C)CC3)nc(Sc3ccc(NC(=O)C4CC4)cc3)n2)n[nH]1

Aliases

BDBM50004205 (preferred) Tozasertib (source_name) BDBM50004205 (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:BDBM50004205	medium ; target=Aurora kinase A

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50004205	Open	-	10.1016/j.ejmech.2014.03.027; 10.1016/j.ejmech.2016.08.026; 10.1016/j.bmcl.2016.11.020; 10.1016/j.bmc.2018.11.006; 10.1016/j.bmcl.2019.126885; 10.7270/Q2VX0MHV; 10.7270/Q24T6Q4W; 10.7270/Q2J1020R; 10.1021/jm501326k; 10.1016/j.ejmech.2015.03.044; 10.1021/acs.jmedchem.7b01449; 10.1016/j.ejmech.2017.08.045; 10.1016/j.bmcl.2018.05.064; 10.1021/acs.jmedchem.8b00049; 10.1016/j.bmcl.2019.01.034; 10.1016/j.bmc.2020.115351; 10.1016/j.ejmech.2020.112589; 10.7270/Q2FF3XDT; 10.7270/Q2FF3XF8; 10.7270/Q2WQ08C5; 10.1021/acs.jmedchem.8b00140 PMID: 24681066; 27573544; 27884697; 30502115; 31862411; 35576702; 17026809; 25369539; 25812967; 29437386; 28918096; 30143423; 30234987; 30728112; 32035750; 32717530; 35476959; 35167283; 38199166; 29746776
PubChem	CID5494449	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	Cc1cc(Nc2cc(N3CCN(C)CC3)nc(Sc3ccc(NC(=O)C4CC4)cc3)n2)n[nH]1	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB043197/BDB043197.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB043197/BDB043197.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB043197/BDB043197.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB043197/BDB043197.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB043197/BDB043197.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Aurora kinase A O14965 E3 ligase component	BindingDB:BDBM50004205	IC50	0.95 nM	Very high	DOI: 10.1016/j.bmcl.2019.126885 PMID: 31862411	1
Aurora kinase A O14965 E3 ligase component	BindingDB:BDBM50004205	IC50	2.8 nM	Very high	DOI: 10.7270/Q2J1020R	2 source records
Aurora kinase A O14965 E3 ligase component	BindingDB:BDBM50004205	IC50	0.6 nM	Very high	DOI: 10.7270/Q2WQ08C5 PMID: 38199166	1
Aurora kinase A O14965 E3 ligase component	BindingDB:BDBM50004205	IC50	0.95 nM	Very high	DOI: 10.1016/j.bmcl.2019.01.034 PMID: 30728112	1
Aurora kinase A O14965 E3 ligase component	BindingDB:BDBM50004205	IC50	261 nM	Moderate	DOI: 10.1016/j.ejmech.2015.03.044 PMID: 25812967	1
Aurora kinase A O14965 E3 ligase component	BindingDB:BDBM50004205	IC50	0.6 nM	Very high	DOI: 10.1016/j.bmc.2020.115351 PMID: 32035750	1
Aurora kinase A O14965 E3 ligase component	BindingDB:BDBM50004205	IC50	30 nM	High	DOI: 10.1021/acs.jmedchem.7b01449 PMID: 29437386	1
Aurora kinase A O14965 E3 ligase component	BindingDB:BDBM50004205	IC50	127 nM	Moderate	DOI: 10.1016/j.bmcl.2018.05.064 PMID: 30143423	1
Aurora kinase A O14965 E3 ligase component	BindingDB:BDBM50004205	IC50	23 nM	High	DOI: 10.1021/acs.jmedchem.8b00049 PMID: 30234987	1
Aurora kinase A O14965 E3 ligase component	BindingDB:BDBM50004205	IC50	1.9 nM	Very high	DOI: 10.7270/Q2FF3XDT PMID: 35476959	1
Aurora kinase A O14965 E3 ligase component	BindingDB:BDBM50004205	IC50	1.1 nM	Very high	DOI: 10.1016/j.bmc.2020.115351 PMID: 32035750	1
Aurora kinase A O14965 E3 ligase component	BindingDB:BDBM50004205	IC50	13 nM	High	DOI: 10.1016/j.bmc.2018.11.006 PMID: 30502115	1
Aurora kinase A O14965 E3 ligase component	BindingDB:BDBM50004205	IC50	0.7 nM	Very high	DOI: 10.1021/jm501326k PMID: 25369539	1
Aurora kinase A O14965 E3 ligase component	BindingDB:BDBM50004205	IC50	0.95 nM	Very high	DOI: 10.1016/j.bmc.2018.11.006 PMID: 30502115	1
Aurora kinase A O14965 E3 ligase component	BindingDB:BDBM50004205	IC50	0.6 nM	Very high	DOI: 10.7270/Q2FF3XF8 PMID: 35167283	1
Aurora kinase A O14965 E3 ligase component	BindingDB:BDBM50004205	IC50	0.6 nM	Very high	DOI: 10.1016/j.ejmech.2020.112589 PMID: 32717530	1
Aurora kinase A O14965 E3 ligase component	BindingDB:BDBM50004205	IC50	0.6 nM	Very high	DOI: 10.1016/j.ejmech.2017.08.045 PMID: 28918096	1
Aurora kinase A O14965 E3 ligase component	BindingDB:BDBM50004205	Kd	0.501187 nM	Very high	DOI: 10.1021/acs.jmedchem.8b00140 PMID: 29746776	1
Aurora kinase A O14965 E3 ligase component	BindingDB:BDBM50004205	Ki	0.6 nM	Very high	DOI: 10.1016/j.bmc.2018.11.006 PMID: 30502115	1
Aurora kinase A O14965 E3 ligase component	BindingDB:BDBM50004205	Ki	2 nM	Very high	DOI: 10.1016/j.bmcl.2016.11.020 PMID: 27884697	1
Aurora kinase A O14965 E3 ligase component	BindingDB:BDBM50004205	Ki	0.7 nM	Very high	DOI: 10.1016/j.ejmech.2016.08.026 PMID: 27573544	1
Aurora kinase A O14965 E3 ligase component	BindingDB:BDBM50004205	Ki	0.65 nM	Very high	DOI: 10.7270/Q2VX0MHV PMID: 35576702	1
Aurora kinase A O14965 E3 ligase component	BindingDB:BDBM50004205	Ki	0.66 nM	Very high	DOI: 10.7270/Q24T6Q4W PMID: 17026809	1
Aurora kinase A O14965 E3 ligase component	BindingDB:BDBM50004205	Ki	0.37 nM	Very high	DOI: 10.1016/j.bmcl.2019.126885 PMID: 31862411	1
Aurora kinase A O14965 E3 ligase component	BindingDB:BDBM50004205	Ki	0.6 nM	Very high	DOI: 10.1016/j.ejmech.2014.03.027 PMID: 24681066	1