E3Docker 2.0

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Sunitinib

E3L000032

Internal ID: BDB000032

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/BDB000032/BDB000032.sdf

Basic Properties

Compound ID

E3L000032

Internal ID

BDB000032

Molecular formula

C22H27FN4O2

Molecular weight

398.482000

Exact mass

398.211804

XLogP

3.3349

TPSA

77.2300

HBA / HBD

3 / 3

Rotatable bonds

Heavy atoms / rings

29 / 3

Activity summary

Kd unknown 14.00000000 nM
17 activity record(s) imported

InChIKey

WINHZLLDWRZWRT-ATVHPVEESA-N

SMILES

CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c1C

Aliases

BDBM4814 (preferred) Sunitinib (source_name) BDBM4814 (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:BDBM4814	medium ; target=Aurora kinase A
O43172	PRPF4;PRP4 U4/U6 small nuclear ribonucleoprotein Prp4	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM4814	medium ; target=U4/U6 small nuclear ribonucleoprotein Prp4
O95835	LATS1;WARTS Serine/threonine-protein kinase LATS1	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM4814	medium ; target=Serine/threonine-protein kinase LATS1
P51617	IRAK1;IRAK Interleukin-1 receptor-associated kinase 1	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM4814	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:BDBM4814	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:BDBM4814	medium ; target=Dual specificity tyrosine-phosphorylation-regulated kinase 2

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM4814	Open	-	10.1016/j.ejmech.2011.07.001; 10.7270/Q2NC5ZHH; 10.1038/nbt1068; 10.1182/blood-2009-05-222034; 10.1038/nbt.1990; 10.1038/nbt1358; 10.7270/Q2319T7C PMID: 21794960; 15711537; 19654408; 22037378; 18183025
PubChem	CID5329102	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c1C	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB000032/BDB000032.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB000032/BDB000032.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB000032/BDB000032.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB000032/BDB000032.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB000032/BDB000032.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Aurora kinase A O14965 E3 ligase component	BindingDB:BDBM4814	IC50	1837 nM	Low	DOI: 10.1016/j.ejmech.2011.07.001 PMID: 21794960	1
Aurora kinase A O14965 E3 ligase component	BindingDB:BDBM4814	Kd	1700 nM	Low	DOI: 10.7270/Q2NC5ZHH	1
Aurora kinase A O14965 E3 ligase component	BindingDB:BDBM4814	Kd	1700 nM	Low	DOI: 10.1038/nbt.1990 PMID: 22037378	1
Aurora kinase A O14965 E3 ligase component	BindingDB:BDBM4814	Kd	6600 nM	Low	DOI: 10.1038/nbt1068 PMID: 15711537	1
Aurora kinase A O14965 E3 ligase component	BindingDB:BDBM4814	Kd	1700 nM	Low	DOI: 10.1038/nbt1358 PMID: 18183025	1
Aurora kinase A O14965 E3 ligase component	BindingDB:BDBM4814	Kd	1700 nM	Low	DOI: 10.1182/blood-2009-05-222034 PMID: 19654408	1
Dual specificity tyrosine-phosphorylation-regulated kinase 2 Q92630 E3 ligase component	BindingDB:BDBM4814	Kd	680 nM	Moderate	DOI: 10.1182/blood-2009-05-222034 PMID: 19654408	1
Dual specificity tyrosine-phosphorylation-regulated kinase 2 Q92630 E3 ligase component	BindingDB:BDBM4814	Kd	680 nM	Moderate	DOI: 10.1038/nbt.1990 PMID: 22037378	1
Interleukin-1 receptor-associated kinase 1 P51617 E3 ligase component	BindingDB:BDBM4814	Kd	14 nM	High	DOI: 10.1182/blood-2009-05-222034 PMID: 19654408	1
Interleukin-1 receptor-associated kinase 1 P51617 E3 ligase component	BindingDB:BDBM4814	Kd	14 nM	High	DOI: 10.1038/nbt.1990 PMID: 22037378	1
Mitogen-activated protein kinase kinase kinase 1 Q13233 E3 ligase component	BindingDB:BDBM4814	Kd	>10000 nM	Low	DOI: 10.1182/blood-2009-05-222034 PMID: 19654408	1
Mitogen-activated protein kinase kinase kinase 1 Q13233 E3 ligase component	BindingDB:BDBM4814	Kd	>10000 nM	Low	DOI: 10.1038/nbt.1990 PMID: 22037378	1
Serine/threonine-protein kinase LATS1 O95835 E3 ligase component	BindingDB:BDBM4814	Kd	630 nM	Moderate	DOI: 10.1182/blood-2009-05-222034 PMID: 19654408	1
Serine/threonine-protein kinase LATS1 O95835 E3 ligase component	BindingDB:BDBM4814	Kd	630 nM	Moderate	DOI: 10.1038/nbt1358 PMID: 18183025	1
Serine/threonine-protein kinase LATS1 O95835 E3 ligase component	BindingDB:BDBM4814	Kd	630 nM	Moderate	DOI: 10.1038/nbt.1990 PMID: 22037378	1
Serine/threonine-protein kinase LATS1 O95835 E3 ligase component	BindingDB:BDBM4814	Kd	630 nM	Moderate	DOI: 10.7270/Q2319T7C	1
U4/U6 small nuclear ribonucleoprotein Prp4 O43172 E3 ligase component	BindingDB:BDBM4814	Kd	390 nM	Moderate	DOI: 10.1182/blood-2009-05-222034 PMID: 19654408	1