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BDBM50135286

E3L046456

Internal ID: BDB046456

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/BDB046456/BDB046456.sdf

Basic Properties

Compound ID

E3L046456

Internal ID

BDB046456

Molecular formula

C22H15F2N5O3S

Molecular weight

467.457000

Exact mass

467.086367

XLogP

3.6644

TPSA

109.7400

HBA / HBD

6 / 2

Rotatable bonds

Heavy atoms / rings

33 / 5

Activity summary

IC50 > 10000.00000000 nM
5 activity record(s) imported

InChIKey

ZEHBZHZMQSHZFI-UHFFFAOYSA-N

SMILES

Cn1c(=O)c(S(=O)(=O)c2ccc(F)cc2F)cc2cnc(Nc3ccc4[nH]ccc4c3)nc21

Aliases

BDBM50135286 (preferred) 2-((1H-indol-5-yl)amino)-6-((2,4-difluorophenyl)sulfonyl)-8-methylpyrido[2,3-d]pyrimidin-7(8H)-one (source_name) BDBM50135286 (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:BDBM50135286	medium ; target=Aurora kinase A
O95835	LATS1;WARTS Serine/threonine-protein kinase LATS1	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50135286	medium ; target=Serine/threonine-protein kinase LATS1
P51617	IRAK1;IRAK Interleukin-1 receptor-associated kinase 1	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50135286	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:BDBM50135286	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:BDBM50135286	medium ; target=Dual specificity tyrosine-phosphorylation-regulated kinase 2

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50135286	Open	-	10.1016/j.bmc.2015.11.045 PMID: 26762835
PubChem	CID67240318	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	Cn1c(=O)c(S(=O)(=O)c2ccc(F)cc2F)cc2cnc(Nc3ccc4[nH]ccc4c3)nc21	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB046456/BDB046456.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB046456/BDB046456.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB046456/BDB046456.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB046456/BDB046456.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB046456/BDB046456.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Aurora kinase A O14965 E3 ligase component	BindingDB:BDBM50135286	IC50	>10000 nM	Low	DOI: 10.1016/j.bmc.2015.11.045 PMID: 26762835	1
Dual specificity tyrosine-phosphorylation-regulated kinase 2 Q92630 E3 ligase component	BindingDB:BDBM50135286	IC50	>10000 nM	Low	DOI: 10.1016/j.bmc.2015.11.045 PMID: 26762835	1
Interleukin-1 receptor-associated kinase 1 P51617 E3 ligase component	BindingDB:BDBM50135286	IC50	>10000 nM	Low	DOI: 10.1016/j.bmc.2015.11.045 PMID: 26762835	1
Mitogen-activated protein kinase kinase kinase 1 Q13233 E3 ligase component	BindingDB:BDBM50135286	IC50	>10000 nM	Low	DOI: 10.1016/j.bmc.2015.11.045 PMID: 26762835	1
Serine/threonine-protein kinase LATS1 O95835 E3 ligase component	BindingDB:BDBM50135286	IC50	>10000 nM	Low	DOI: 10.1016/j.bmc.2015.11.045 PMID: 26762835	1