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BDBM50277584

E3L050781

Internal ID: BDB050781

Activity data available Local docking-ready structure

Dock with O14965

Structure

/e3_file/ligand_db/generated/BDB050781/BDB050781.sdf

Basic Properties

Compound ID

E3L050781

Internal ID

BDB050781

Molecular formula

C21H25N7

Molecular weight

375.480000

Exact mass

375.217144

XLogP

3.1739

TPSA

72.9700

HBA / HBD

6 / 2

Rotatable bonds

Heavy atoms / rings

28 / 4

Activity summary

IC50 unknown 14.00000000 nM
11 activity record(s) imported

InChIKey

BLQYVHBZHAISJM-UHFFFAOYSA-N

SMILES

Cc1cc(Nc2cc(N3CCN(C)CC3)nc(C=Cc3ccccc3)n2)[nH]n1

Aliases

BDBM50277584 (preferred) 4-Pyrimidinamine, 6-(4-methyl-1-piperazinyl)-N-(5-methyl-1H-pyrazol-3-yl)-2-[(1Z)-2-phenylethenyl]- (source_name) BDBM50277584 (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:BDBM50277584	medium ; target=Aurora kinase A

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50277584	Open	-	10.1021/jm501326k; 10.1016/j.bmcl.2010.04.119; 10.1021/jm8012129; 10.1016/j.ejmech.2017.08.045; 10.1016/j.ejmech.2018.09.032; 10.1016/j.bmc.2018.11.006; 10.1016/j.ejmech.2019.111710; 10.1016/j.bmc.2020.115351; 10.1016/j.ejmech.2020.112108; 10.1016/j.ejmech.2023.115457 PMID: 25369539; 20573509; 19320489; 28918096; 30241010; 30502115; 31614258; 32035750; 32058239; 37207533
PubChem	CID49831008	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	Cc1cc(Nc2cc(N3CCN(C)CC3)nc(C=Cc3ccccc3)n2)[nH]n1	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB050781/BDB050781.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB050781/BDB050781.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB050781/BDB050781.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB050781/BDB050781.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB050781/BDB050781.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Aurora kinase A O14965 E3 ligase component	BindingDB:BDBM50277584	IC50	14 nM	High	DOI: 10.1016/j.bmc.2020.115351 PMID: 32035750	1
Aurora kinase A O14965 E3 ligase component	BindingDB:BDBM50277584	IC50	14 nM	High	DOI: 10.1021/jm8012129 PMID: 19320489	1
Aurora kinase A O14965 E3 ligase component	BindingDB:BDBM50277584	IC50	14 nM	High	DOI: 10.1016/j.ejmech.2020.112108 PMID: 32058239	1
Aurora kinase A O14965 E3 ligase component	BindingDB:BDBM50277584	IC50	14 nM	High	DOI: 10.1016/j.bmc.2018.11.006 PMID: 30502115	1
Aurora kinase A O14965 E3 ligase component	BindingDB:BDBM50277584	IC50	15 nM	High	DOI: 10.1016/j.ejmech.2020.112108 PMID: 32058239	1
Aurora kinase A O14965 E3 ligase component	BindingDB:BDBM50277584	IC50	18 nM	High	DOI: 10.1016/j.ejmech.2023.115457 PMID: 37207533	1
Aurora kinase A O14965 E3 ligase component	BindingDB:BDBM50277584	IC50	14 nM	High	DOI: 10.1016/j.ejmech.2019.111710 PMID: 31614258	1
Aurora kinase A O14965 E3 ligase component	BindingDB:BDBM50277584	IC50	14 nM	High	DOI: 10.1016/j.ejmech.2017.08.045 PMID: 28918096	1
Aurora kinase A O14965 E3 ligase component	BindingDB:BDBM50277584	IC50	14 nM	High	DOI: 10.1021/jm501326k PMID: 25369539	1
Aurora kinase A O14965 E3 ligase component	BindingDB:BDBM50277584	IC50	14 nM	High	DOI: 10.1016/j.ejmech.2018.09.032 PMID: 30241010	1
Aurora kinase A O14965 E3 ligase component	BindingDB:BDBM50277584	IC50	14 nM	High	DOI: 10.1016/j.bmcl.2010.04.119 PMID: 20573509	1