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BDBM25628

E3L000768

Internal ID: BDB000768

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/BDB000768/BDB000768.sdf

Basic Properties

Compound ID

E3L000768

Internal ID

BDB000768

Molecular formula

C19H18N4O2

Molecular weight

334.379000

Exact mass

334.142976

XLogP

3.3581

TPSA

80.3700

HBA / HBD

5 / 1

Rotatable bonds

Heavy atoms / rings

25 / 4

Activity summary

Kd > 10000.00000000 nM
5 activity record(s) imported

InChIKey

RIGIGAFKKVBACY-UHFFFAOYSA-N

SMILES

O=NC1CCc2cc(-c3cn(CCO)nc3-c3ccncc3)ccc21

Aliases

BDBM25628 (preferred) 2-{4-[(1Z)-1-(hydroxyimino)-2,3-dihydro-1H-inden-5-yl]-3-(pyridin-4-yl)-1H-pyrazol-1-yl}ethan-1-ol (source_name) BDBM25628 (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:BDBM25628	medium ; target=Aurora kinase A
O95835	LATS1;WARTS Serine/threonine-protein kinase LATS1	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM25628	medium ; target=Serine/threonine-protein kinase LATS1
P51617	IRAK1;IRAK Interleukin-1 receptor-associated kinase 1	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM25628	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:BDBM25628	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:BDBM25628	medium ; target=Dual specificity tyrosine-phosphorylation-regulated kinase 2

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM25628	Open	-	10.1038/nbt.1990 PMID: 22037378
PubChem	CID91448975	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	O=NC1CCc2cc(-c3cn(CCO)nc3-c3ccncc3)ccc21	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB000768/BDB000768.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB000768/BDB000768.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB000768/BDB000768.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB000768/BDB000768.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB000768/BDB000768.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Aurora kinase A O14965 E3 ligase component	BindingDB:BDBM25628	Kd	>10000 nM	Low	DOI: 10.1038/nbt.1990 PMID: 22037378	1
Dual specificity tyrosine-phosphorylation-regulated kinase 2 Q92630 E3 ligase component	BindingDB:BDBM25628	Kd	>10000 nM	Low	DOI: 10.1038/nbt.1990 PMID: 22037378	1
Interleukin-1 receptor-associated kinase 1 P51617 E3 ligase component	BindingDB:BDBM25628	Kd	>10000 nM	Low	DOI: 10.1038/nbt.1990 PMID: 22037378	1
Mitogen-activated protein kinase kinase kinase 1 Q13233 E3 ligase component	BindingDB:BDBM25628	Kd	>10000 nM	Low	DOI: 10.1038/nbt.1990 PMID: 22037378	1
Serine/threonine-protein kinase LATS1 O95835 E3 ligase component	BindingDB:BDBM25628	Kd	>10000 nM	Low	DOI: 10.1038/nbt.1990 PMID: 22037378	1