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BDBM50106628

E3L045892

Internal ID: BDB045892

Activity data available Local docking-ready structure

Dock with O14965

Structure

/e3_file/ligand_db/generated/BDB045892/BDB045892.sdf

Basic Properties

Compound ID

E3L045892

Internal ID

BDB045892

Molecular formula

C130H174ClFN35O21S3+

Molecular weight

2713.698000

Exact mass

2711.245273

XLogP

6.1810

TPSA

930.7600

HBA / HBD

30 / 33

Rotatable bonds

Heavy atoms / rings

191 / 12

Activity summary

Kd unknown 6.50000000 nM
1 activity record(s) imported

InChIKey

NMCLTHGFKTYNRG-RCDFXLKPSA-O

SMILES

CCN1/C(=C/C=C/C2=[N+](CC)c3ccc(S(=O)(=O)O)cc3C2(C)C)C(C)(CCCC(=O)NCCCC[C@@H](NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc(C(=O)c3ccccc3)cc2)NC(=O)[C@@H](Cc2ccc(C(=O)c3ccccc3)cc2)NC(=O)CCCNC(=O)[C@]2(Cc3cccc(Nc4nccs4)n3)CC[C@@H](Oc3cccc(Cl)c3F)CC2)C(N)=O)c2cc(S(=O)(=O)O)ccc21

Aliases

BDBM50106628 (preferred) BDBM50106628 (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:BDBM50106628	medium ; target=Aurora kinase A

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50106628	Open	-	10.1016/j.bmcl.2015.05.060 PMID: 26077498

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Reference	CCN1/C(=C/C=C/C2=[N+](CC)c3ccc(S(=O)(=O)O)cc3C2(C)C)C(C)(CCCC(=O)NCCCC[C@@H](NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc(C(=O)c3ccccc3)cc2)NC(=O)[C@@H](Cc2ccc(C(=O)c3ccccc3)cc2)NC(=O)CCCNC(=O)[C@]2(Cc3cccc(Nc4nccs4)n3)CC[C@@H](Oc3cccc(Cl)c3F)CC2)C(N)=O)c2cc(S(=O)(=O)O)ccc21	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB045892/BDB045892.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB045892/BDB045892.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB045892/BDB045892.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB045892/BDB045892.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB045892/BDB045892.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Aurora kinase A O14965 E3 ligase component	BindingDB:BDBM50106628	Kd	6.5 nM	Very high	DOI: 10.1016/j.bmcl.2015.05.060 PMID: 26077498	1