E3Docker 2.0

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Midostaurin

E3L052674

Internal ID: BDB052674

Activity data available Local docking-ready structure

Dock with O14965 Dock with O43172 Dock with O95835 Dock with P51617 Dock with Q13233 Dock with Q92630

Structure

/e3_file/ligand_db/generated/BDB052674/BDB052674.sdf

Basic Properties

Compound ID

E3L052674

Internal ID

BDB052674

Molecular formula

C35H30N4O4

Molecular weight

570.649000

Exact mass

570.226705

XLogP

5.9068

TPSA

77.7300

HBA / HBD

4 / 1

Rotatable bonds

Heavy atoms / rings

43 / 9

Activity summary

Kd unknown 55.00000000 nM
15 activity record(s) imported

InChIKey

BMGQWWVMWDBQGC-IIFHNQTCSA-N

SMILES

CO[C@@H]1[C@H](N(C)C(=O)c2ccccc2)C[C@H]2O[C@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4

Aliases

BDBM50326053 (preferred) Midostaurin (source_name) BDBM50326053 (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:BDBM50326053	medium ; target=Aurora kinase A
O43172	PRPF4;PRP4 U4/U6 small nuclear ribonucleoprotein Prp4	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50326053	medium ; target=U4/U6 small nuclear ribonucleoprotein Prp4
O95835	LATS1;WARTS Serine/threonine-protein kinase LATS1	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50326053	medium ; target=Serine/threonine-protein kinase LATS1
P51617	IRAK1;IRAK Interleukin-1 receptor-associated kinase 1	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50326053	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:BDBM50326053	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:BDBM50326053	medium ; target=Dual specificity tyrosine-phosphorylation-regulated kinase 2

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50326053	Open	-	10.1016/j.ejmech.2015.05.008; 10.1182/blood-2009-05-222034; 10.1038/nbt.1990; 10.1038/nbt1358; 10.7270/Q2X92GJT PMID: 26081023; 19654408; 22037378; 18183025; 36876904
PubChem	CID9829523	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	CO[C@@H]1[C@H](N(C)C(=O)c2ccccc2)C[C@H]2O[C@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB052674/BDB052674.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB052674/BDB052674.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB052674/BDB052674.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB052674/BDB052674.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB052674/BDB052674.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Aurora kinase A O14965 E3 ligase component	BindingDB:BDBM50326053	IC50	80 nM	High	DOI: 10.1016/j.ejmech.2015.05.008 PMID: 26081023	1
Aurora kinase A O14965 E3 ligase component	BindingDB:BDBM50326053	Kd	120 nM	Moderate	DOI: 10.1038/nbt1358 PMID: 18183025	1
Aurora kinase A O14965 E3 ligase component	BindingDB:BDBM50326053	Kd	120 nM	Moderate	DOI: 10.1182/blood-2009-05-222034 PMID: 19654408	1
Aurora kinase A O14965 E3 ligase component	BindingDB:BDBM50326053	Kd	120 nM	Moderate	DOI: 10.1038/nbt.1990 PMID: 22037378	1
Dual specificity tyrosine-phosphorylation-regulated kinase 2 Q92630 E3 ligase component	BindingDB:BDBM50326053	IC50	>10000 nM	Low	DOI: 10.7270/Q2X92GJT PMID: 36876904	1
Dual specificity tyrosine-phosphorylation-regulated kinase 2 Q92630 E3 ligase component	BindingDB:BDBM50326053	Kd	>10000 nM	Low	DOI: 10.1038/nbt.1990 PMID: 22037378	1
Dual specificity tyrosine-phosphorylation-regulated kinase 2 Q92630 E3 ligase component	BindingDB:BDBM50326053	Kd	>10000 nM	Low	DOI: 10.1182/blood-2009-05-222034 PMID: 19654408	1
Interleukin-1 receptor-associated kinase 1 P51617 E3 ligase component	BindingDB:BDBM50326053	Kd	>10000 nM	Low	DOI: 10.1182/blood-2009-05-222034 PMID: 19654408	1
Interleukin-1 receptor-associated kinase 1 P51617 E3 ligase component	BindingDB:BDBM50326053	Kd	>10000 nM	Low	DOI: 10.1038/nbt.1990 PMID: 22037378	1
Mitogen-activated protein kinase kinase kinase 1 Q13233 E3 ligase component	BindingDB:BDBM50326053	Kd	>10000 nM	Low	DOI: 10.1038/nbt.1990 PMID: 22037378	1
Mitogen-activated protein kinase kinase kinase 1 Q13233 E3 ligase component	BindingDB:BDBM50326053	Kd	>10000 nM	Low	DOI: 10.1182/blood-2009-05-222034 PMID: 19654408	1
Serine/threonine-protein kinase LATS1 O95835 E3 ligase component	BindingDB:BDBM50326053	Kd	1100 nM	Low	DOI: 10.1182/blood-2009-05-222034 PMID: 19654408	1
Serine/threonine-protein kinase LATS1 O95835 E3 ligase component	BindingDB:BDBM50326053	Kd	1100 nM	Low	DOI: 10.1038/nbt.1990 PMID: 22037378	1
Serine/threonine-protein kinase LATS1 O95835 E3 ligase component	BindingDB:BDBM50326053	Kd	1100 nM	Low	DOI: 10.1038/nbt1358 PMID: 18183025	1
U4/U6 small nuclear ribonucleoprotein Prp4 O43172 E3 ligase component	BindingDB:BDBM50326053	Kd	55 nM	High	DOI: 10.1182/blood-2009-05-222034 PMID: 19654408	1