E3Docker 2.0

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Tozasertib

E3L000217

Internal ID: BDB000217

Activity data available Local docking-ready structure

Dock with O14965 Dock with O95835 Dock with P51617 Dock with Q13233 Dock with Q92630

Structure

/e3_file/ligand_db/generated/BDB000217/BDB000217.sdf

Basic Properties

Compound ID

E3L000217

Internal ID

BDB000217

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 0.60000000 nM
41 activity record(s) imported

InChIKey

GCIKSSRWRFVXBI-UHFFFAOYSA-N

SMILES

Cc1cc(Nc2cc(N3CCN(C)CC3)nc(Sc3ccc(NC(=O)C4CC4)cc3)n2)[nH]n1

Aliases

BDBM13534 (preferred) Tozasertib (source_name) BDBM13534 (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:BDBM13534	medium ; target=Aurora kinase A
O95835	LATS1;WARTS Serine/threonine-protein kinase LATS1	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM13534	medium ; target=Serine/threonine-protein kinase LATS1
P51617	IRAK1;IRAK Interleukin-1 receptor-associated kinase 1	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM13534	medium ; target=Interleukin-1 receptor-associated kinase 1
Q13233	MAP3K1;MAPKKK1;MEKK;MEKK1 Mitogen-activated protein kinase kinase kinase 1	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM13534	medium ; target=Mitogen-activated protein kinase kinase kinase 1
Q92630	DYRK2 Dual specificity tyrosine-phosphorylation-regulated kinase 2	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM13534	medium ; target=Dual specificity tyrosine-phosphorylation-regulated kinase 2

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM13534	Open	-	10.1038/nm1003; 10.1016/j.bmcl.2010.04.119; 10.1021/jm8011036; 10.1016/j.bmcl.2009.04.136; 10.1021/jm050786h; 10.1016/j.bmcl.2008.01.068; 10.1021/jm8012129; 10.1021/jm901870q; 10.1016/j.bmcl.2013.04.039; 10.1021/jm800052b; 10.1021/jm800984v; 10.1021/cb200305u; 10.1021/cb200508b; 10.1074/jbc.M109.005694; 10.1021/jm1000198; 10.1016/j.bmc.2010.11.064; 10.1016/j.bmcl.2012.04.066; 10.1021/jm3008954; 10.1021/jm4006059; 10.1021/jm400798j; 10.7270/Q2NC5ZHH; 10.1016/j.bmcl.2011.07.027; 10.1038/nbt.1990; 10.1038/nbt1358; 10.7270/Q2319T7C PMID: 14981513; 20573509; 19035792; 19447622; 16451062; 18243698; 19320489; 20420387; 23664099; 18630890; 19143567; 21992004; 22248356; 19359241; 20550212; 21194953; 22572580; 22920039; 23808327; 23937569; 21802948; 22037378; 18183025
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)[nH]n1	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB000217/BDB000217.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB000217/BDB000217.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB000217/BDB000217.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB000217/BDB000217.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB000217/BDB000217.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Aurora kinase A O14965 E3 ligase component	BindingDB:BDBM13534	IC50	238 nM	Moderate	DOI: 10.1074/jbc.M109.005694 PMID: 19359241	1
Aurora kinase A O14965 E3 ligase component	BindingDB:BDBM13534	IC50	4954 nM	Low	DOI: 10.1074/jbc.M109.005694 PMID: 19359241	1
Aurora kinase A O14965 E3 ligase component	BindingDB:BDBM13534	IC50	2.8 nM	Very high	DOI: 10.1021/cb200508b PMID: 22248356	1
Aurora kinase A O14965 E3 ligase component	BindingDB:BDBM13534	IC50	150 nM	Moderate	DOI: 10.1074/jbc.M109.005694 PMID: 19359241	1
Aurora kinase A O14965 E3 ligase component	BindingDB:BDBM13534	IC50	20 nM	High	DOI: 10.1074/jbc.M109.005694 PMID: 19359241	1
Aurora kinase A O14965 E3 ligase component	BindingDB:BDBM13534	IC50	129 nM	Moderate	DOI: 10.1074/jbc.M109.005694 PMID: 19359241	1
Aurora kinase A O14965 E3 ligase component	BindingDB:BDBM13534	IC50	15 nM	High	DOI: 10.1021/jm3008954 PMID: 22920039	1
Aurora kinase A O14965 E3 ligase component	BindingDB:BDBM13534	IC50	100 nM	High	DOI: 10.1074/jbc.M109.005694 PMID: 19359241	1
Aurora kinase A O14965 E3 ligase component	BindingDB:BDBM13534	IC50	6 nM	Very high	DOI: 10.1021/jm800052b PMID: 18630890	1
Aurora kinase A O14965 E3 ligase component	BindingDB:BDBM13534	IC50	20 nM	High	DOI: 10.1021/jm4006059 PMID: 23808327	2 source records
Aurora kinase A O14965 E3 ligase component	BindingDB:BDBM13534	IC50	49 nM	High	DOI: 10.1074/jbc.M109.005694 PMID: 19359241	1
Aurora kinase A O14965 E3 ligase component	BindingDB:BDBM13534	IC50	5.6 nM	Very high	DOI: 10.1021/cb200305u PMID: 21992004	1
Aurora kinase A O14965 E3 ligase component	BindingDB:BDBM13534	IC50	591 nM	Moderate	DOI: 10.1074/jbc.M109.005694 PMID: 19359241	1
Aurora kinase A O14965 E3 ligase component	BindingDB:BDBM13534	IC50	1.4 nM	Very high	DOI: 10.1021/jm800984v PMID: 19143567	1
Aurora kinase A O14965 E3 ligase component	BindingDB:BDBM13534	IC50	130 nM	Moderate	DOI: 10.1016/j.bmcl.2012.04.066 PMID: 22572580	1
Aurora kinase A O14965 E3 ligase component	BindingDB:BDBM13534	IC50	20 nM	High	DOI: 10.1021/jm1000198 PMID: 20550212	1
Aurora kinase A O14965 E3 ligase component	BindingDB:BDBM13534	IC50	300 nM	Moderate	DOI: 10.1074/jbc.M109.005694 PMID: 19359241	1
Aurora kinase A O14965 E3 ligase component	BindingDB:BDBM13534	IC50	127 nM	Moderate	DOI: 10.1074/jbc.M109.005694 PMID: 19359241	1
Aurora kinase A O14965 E3 ligase component	BindingDB:BDBM13534	IC50	0.7 nM	Very high	DOI: 10.1016/j.bmc.2010.11.064 PMID: 21194953	1
Aurora kinase A O14965 E3 ligase component	BindingDB:BDBM13534	IC50	32 nM	High	DOI: 10.1021/jm400798j PMID: 23937569	1
Aurora kinase A O14965 E3 ligase component	BindingDB:BDBM13534	Kd	3.9 nM	Very high	DOI: 10.1038/nbt.1990 PMID: 22037378	1
Aurora kinase A O14965 E3 ligase component	BindingDB:BDBM13534	Kd	4.1 nM	Very high	DOI: 10.7270/Q2NC5ZHH	1
Aurora kinase A O14965 E3 ligase component	BindingDB:BDBM13534	Kd	4 nM	Very high	DOI: 10.1016/j.bmcl.2011.07.027 PMID: 21802948	1
Aurora kinase A O14965 E3 ligase component	BindingDB:BDBM13534	Kd	4.1 nM	Very high	DOI: 10.1038/nbt1358 PMID: 18183025	1
Aurora kinase A O14965 E3 ligase component	BindingDB:BDBM13534	Ki	0.6 nM	Very high	DOI: 10.1016/j.bmcl.2008.01.068 PMID: 18243698	1
Aurora kinase A O14965 E3 ligase component	BindingDB:BDBM13534	Ki	0.6 nM	Very high	DOI: 10.1021/jm050786h PMID: 16451062	1
Aurora kinase A O14965 E3 ligase component	BindingDB:BDBM13534	Ki	0.6 nM	Very high	DOI: 10.1021/jm8012129 PMID: 19320489	1
Aurora kinase A O14965 E3 ligase component	BindingDB:BDBM13534	Ki	2 nM	Very high	DOI: 10.1016/j.bmcl.2010.04.119 PMID: 20573509	1
Aurora kinase A O14965 E3 ligase component	BindingDB:BDBM13534	Ki	0.6 nM	Very high	DOI: 10.1016/j.bmcl.2010.04.119 PMID: 20573509	1
Aurora kinase A O14965 E3 ligase component	BindingDB:BDBM13534	Ki	0.6 nM	Very high	DOI: 10.1016/j.bmcl.2013.04.039 PMID: 23664099	1
Aurora kinase A O14965 E3 ligase component	BindingDB:BDBM13534	Ki	0.6 nM	Very high	DOI: 10.1016/j.bmcl.2009.04.136 PMID: 19447622	1
Aurora kinase A O14965 E3 ligase component	BindingDB:BDBM13534	Ki	0.6 nM	Very high	DOI: 10.1021/jm8011036 PMID: 19035792	1
Aurora kinase A O14965 E3 ligase component	BindingDB:BDBM13534	Ki	0.6 nM	Very high	DOI: 10.1021/jm901870q PMID: 20420387	1
Aurora kinase A O14965 E3 ligase component	BindingDB:BDBM13534	Ki	0.6 nM	Very high	DOI: 10.1038/nm1003 PMID: 14981513	1
Dual specificity tyrosine-phosphorylation-regulated kinase 2 Q92630 E3 ligase component	BindingDB:BDBM13534	Kd	>10000 nM	Low	DOI: 10.1038/nbt.1990 PMID: 22037378	1
Interleukin-1 receptor-associated kinase 1 P51617 E3 ligase component	BindingDB:BDBM13534	Kd	>10000 nM	Low	DOI: 10.1038/nbt.1990 PMID: 22037378	1
Mitogen-activated protein kinase kinase kinase 1 Q13233 E3 ligase component	BindingDB:BDBM13534	Kd	>10000 nM	Low	DOI: 10.1038/nbt.1990 PMID: 22037378	1
Serine/threonine-protein kinase LATS1 O95835 E3 ligase component	BindingDB:BDBM13534	Kd	5500 nM	Low	DOI: 10.7270/Q2319T7C	1
Serine/threonine-protein kinase LATS1 O95835 E3 ligase component	BindingDB:BDBM13534	Kd	5500 nM	Low	DOI: 10.1038/nbt1358 PMID: 18183025	1
Serine/threonine-protein kinase LATS1 O95835 E3 ligase component	BindingDB:BDBM13534	Kd	5500 nM	Low	DOI: 10.1038/nbt.1990 PMID: 22037378	1