E3Docker 2.0

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Staurosporine

E3L000007

Internal ID: BDB000007

Activity data available Local docking-ready structure

Dock with O14965 Dock with O95835 Dock with P51617 Dock with P51948 Dock with Q13233 Dock with Q92630

Structure

/e3_file/ligand_db/generated/BDB000007/BDB000007.sdf

Basic Properties

Compound ID

E3L000007

Internal ID

BDB000007

Molecular formula

C28H26N4O3

Molecular weight

466.541000

Exact mass

466.200491

XLogP

4.3540

TPSA

69.4500

HBA / HBD

4 / 2

Rotatable bonds

Heavy atoms / rings

35 / 8

Activity summary

IC50 unknown 0.46000000 nM
43 activity record(s) imported

InChIKey

HKSZLNNOFSGOKW-FYTWVXJKSA-N

SMILES

CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4

Aliases

BDBM2579 (preferred) Staurosporine (source_name) BDBM2579 (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:BDBM2579	medium ; target=Aurora kinase A
O95835	LATS1;WARTS Serine/threonine-protein kinase LATS1	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM2579	medium ; target=Serine/threonine-protein kinase LATS1
P51617	IRAK1;IRAK Interleukin-1 receptor-associated kinase 1	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM2579	medium ; target=Interleukin-1 receptor-associated kinase 1
P51948	MNAT1;CAP35;MAT1;RNF66 CDK-activating kinase assembly factor MAT1	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM2579	medium ; target=Cyclin-H
Q13233	MAP3K1;MAPKKK1;MEKK;MEKK1 Mitogen-activated protein kinase kinase kinase 1	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM2579	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:BDBM2579	medium ; target=Dual specificity tyrosine-phosphorylation-regulated kinase 2

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM2579	Open	-	10.1016/j.ejmech.2011.07.001; 10.1016/j.bmc.2011.09.042; 10.1021/jm800861c; 10.1016/j.ejmech.2015.08.031; 10.1016/j.ejmech.2015.08.027; 10.1016/j.bmc.2016.03.042; 10.1016/j.ejmech.2016.03.074; 10.1016/j.bmc.2016.05.057; 10.1016/j.ejmech.2017.10.003; 10.1016/j.ejmech.2013.07.046; 10.1016/j.ejmech.2013.11.036; 10.1016/j.ejmech.2018.03.013; 10.1016/j.ejmech.2018.02.080; 10.1016/j.ejmech.2018.09.032; 10.1016/j.ejmech.2018.10.052; 10.1016/j.bmc.2020.115525; 10.1016/j.bmc.2018.02.022; 10.1016/j.ejmech.2020.112108; 10.7270/Q2MS3XQV; 10.7270/Q2H135ZC; 10.7270/Q2CC15F3; 10.1038/nbt1068; 10.1038/nbt.1990; 10.1038/nbt1358; 10.1021/acs.jmedchem.8b00683; 10.7270/Q28S4V1B; 10.7270/Q2CZ3CT4 PMID: 21794960; 22014755; 19397322; 26318067; 26318056; 27041399; 27089211; 27288183; 29107425; 23994329; 24389511; 29547832; 29549836; 30241010; 30384048; 32371117; 29523467; 32058239; 34000484; 34020340; 15711537; 22037378; 18183025; 30067358; 36130661; 39041662
PubChem	CID44259	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB000007/BDB000007.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB000007/BDB000007.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB000007/BDB000007.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB000007/BDB000007.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB000007/BDB000007.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Aurora kinase A O14965 E3 ligase component	BindingDB:BDBM2579	IC50	1.4 nM	Very high	DOI: 10.1016/j.ejmech.2018.10.052 PMID: 30384048	1
Aurora kinase A O14965 E3 ligase component	BindingDB:BDBM2579	IC50	0.86 nM	Very high	DOI: 10.1016/j.ejmech.2017.10.003 PMID: 29107425	1
Aurora kinase A O14965 E3 ligase component	BindingDB:BDBM2579	IC50	18 nM	High	DOI: 10.1016/j.ejmech.2013.07.046 PMID: 23994329	1
Aurora kinase A O14965 E3 ligase component	BindingDB:BDBM2579	IC50	<1 nM	Very high	DOI: 10.7270/Q2MS3XQV PMID: 34000484	1
Aurora kinase A O14965 E3 ligase component	BindingDB:BDBM2579	IC50	0.46 nM	Very high	DOI: 10.7270/Q2H135ZC PMID: 34020340	1
Aurora kinase A O14965 E3 ligase component	BindingDB:BDBM2579	IC50	23 nM	High	DOI: 10.1016/j.ejmech.2018.03.013 PMID: 29547832	1
Aurora kinase A O14965 E3 ligase component	BindingDB:BDBM2579	IC50	11 nM	High	DOI: 10.1016/j.ejmech.2015.08.027 PMID: 26318056	1
Aurora kinase A O14965 E3 ligase component	BindingDB:BDBM2579	IC50	3.7 nM	Very high	DOI: 10.1016/j.ejmech.2018.09.032 PMID: 30241010	1
Aurora kinase A O14965 E3 ligase component	BindingDB:BDBM2579	IC50	22 nM	High	DOI: 10.1021/jm800861c PMID: 19397322	1
Aurora kinase A O14965 E3 ligase component	BindingDB:BDBM2579	IC50	15 nM	High	DOI: 10.1016/j.ejmech.2013.11.036 PMID: 24389511	1
Aurora kinase A O14965 E3 ligase component	BindingDB:BDBM2579	IC50	<1 nM	Very high	DOI: 10.1016/j.bmc.2016.03.042 PMID: 27041399	1
Aurora kinase A O14965 E3 ligase component	BindingDB:BDBM2579	IC50	39 nM	High	DOI: 10.1016/j.ejmech.2018.02.080 PMID: 29549836	1
Aurora kinase A O14965 E3 ligase component	BindingDB:BDBM2579	IC50	7.6 nM	Very high	DOI: 10.1016/j.ejmech.2016.03.074 PMID: 27089211	1
Aurora kinase A O14965 E3 ligase component	BindingDB:BDBM2579	IC50	0.936 nM	Very high	DOI: 10.1016/j.bmc.2018.02.022 PMID: 29523467	1
Aurora kinase A O14965 E3 ligase component	BindingDB:BDBM2579	IC50	0.6 nM	Very high	DOI: 10.1016/j.ejmech.2011.07.001 PMID: 21794960	1
Aurora kinase A O14965 E3 ligase component	BindingDB:BDBM2579	IC50	2.3 nM	Very high	DOI: 10.1016/j.bmc.2011.09.042 PMID: 22014755	1
Aurora kinase A O14965 E3 ligase component	BindingDB:BDBM2579	IC50	<1 nM	Very high	DOI: 10.1016/j.ejmech.2015.08.031 PMID: 26318067	1
Aurora kinase A O14965 E3 ligase component	BindingDB:BDBM2579	IC50	2.4 nM	Very high	DOI: 10.1016/j.bmc.2016.05.057 PMID: 27288183	1
Aurora kinase A O14965 E3 ligase component	BindingDB:BDBM2579	IC50	3 nM	Very high	DOI: 10.1016/j.bmc.2020.115525 PMID: 32371117	1
Aurora kinase A O14965 E3 ligase component	BindingDB:BDBM2579	IC50	2 nM	Very high	DOI: 10.1016/j.bmc.2016.03.042 PMID: 27041399	1
Aurora kinase A O14965 E3 ligase component	BindingDB:BDBM2579	IC50	18 nM	High	DOI: 10.1016/j.ejmech.2020.112108 PMID: 32058239	1
Aurora kinase A O14965 E3 ligase component	BindingDB:BDBM2579	Kd	17 nM	High	DOI: 10.1038/nbt.1990 PMID: 22037378	1
Aurora kinase A O14965 E3 ligase component	BindingDB:BDBM2579	Kd	240 nM	Moderate	DOI: 10.7270/Q2CC15F3	1
Aurora kinase A O14965 E3 ligase component	BindingDB:BDBM2579	Kd	16 nM	High	DOI: 10.1038/nbt1068 PMID: 15711537	1
Aurora kinase A O14965 E3 ligase component	BindingDB:BDBM2579	Kd	110 nM	Moderate	DOI: 10.1038/nbt1358 PMID: 18183025	1
Cyclin-H P51948 E3 ligase component	BindingDB:BDBM2579	IC50	120 nM	Moderate	DOI: 10.1021/acs.jmedchem.8b00683 PMID: 30067358	1
Cyclin-H P51948 E3 ligase component	BindingDB:BDBM2579	IC50	77 nM	High	DOI: 10.1016/j.ejmech.2018.10.052 PMID: 30384048	1
Cyclin-H P51948 E3 ligase component	BindingDB:BDBM2579	IC50	183 nM	Moderate	DOI: 10.1016/j.bmc.2018.02.022 PMID: 29523467	1
Cyclin-H P51948 E3 ligase component	BindingDB:BDBM2579	IC50	107 nM	Moderate	DOI: 10.7270/Q28S4V1B PMID: 36130661	1
Dual specificity tyrosine-phosphorylation-regulated kinase 2 Q92630 E3 ligase component	BindingDB:BDBM2579	IC50	66 nM	High	DOI: 10.7270/Q2CZ3CT4 PMID: 39041662	1
Dual specificity tyrosine-phosphorylation-regulated kinase 2 Q92630 E3 ligase component	BindingDB:BDBM2579	IC50	112 nM	Moderate	DOI: 10.1016/j.bmc.2018.02.022 PMID: 29523467	1
Dual specificity tyrosine-phosphorylation-regulated kinase 2 Q92630 E3 ligase component	BindingDB:BDBM2579	IC50	248 nM	Moderate	DOI: 10.1016/j.ejmech.2018.10.052 PMID: 30384048	1
Dual specificity tyrosine-phosphorylation-regulated kinase 2 Q92630 E3 ligase component	BindingDB:BDBM2579	Kd	250 nM	Moderate	DOI: 10.1038/nbt.1990 PMID: 22037378	1
Interleukin-1 receptor-associated kinase 1 P51617 E3 ligase component	BindingDB:BDBM2579	IC50	59 nM	High	DOI: 10.1016/j.ejmech.2018.10.052 PMID: 30384048	1
Interleukin-1 receptor-associated kinase 1 P51617 E3 ligase component	BindingDB:BDBM2579	IC50	16 nM	High	DOI: 10.1016/j.bmc.2018.02.022 PMID: 29523467	1
Interleukin-1 receptor-associated kinase 1 P51617 E3 ligase component	BindingDB:BDBM2579	Kd	40 nM	High	DOI: 10.1038/nbt.1990 PMID: 22037378	1
Mitogen-activated protein kinase kinase kinase 1 Q13233 E3 ligase component	BindingDB:BDBM2579	IC50	391 nM	Moderate	DOI: 10.1016/j.bmc.2018.02.022 PMID: 29523467	1
Mitogen-activated protein kinase kinase kinase 1 Q13233 E3 ligase component	BindingDB:BDBM2579	IC50	484 nM	Moderate	DOI: 10.1016/j.ejmech.2018.10.052 PMID: 30384048	1
Mitogen-activated protein kinase kinase kinase 1 Q13233 E3 ligase component	BindingDB:BDBM2579	Kd	350 nM	Moderate	DOI: 10.1038/nbt.1990 PMID: 22037378	1
Serine/threonine-protein kinase LATS1 O95835 E3 ligase component	BindingDB:BDBM2579	IC50	13 nM	High	DOI: 10.1016/j.bmc.2018.02.022 PMID: 29523467	1
Serine/threonine-protein kinase LATS1 O95835 E3 ligase component	BindingDB:BDBM2579	IC50	13 nM	High	DOI: 10.1016/j.ejmech.2018.10.052 PMID: 30384048	1
Serine/threonine-protein kinase LATS1 O95835 E3 ligase component	BindingDB:BDBM2579	Kd	42 nM	High	DOI: 10.1038/nbt1358 PMID: 18183025	1
Serine/threonine-protein kinase LATS1 O95835 E3 ligase component	BindingDB:BDBM2579	Kd	42 nM	High	DOI: 10.1038/nbt.1990 PMID: 22037378	1