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BDBM50106624

E3L045888

Internal ID: BDB045888

Activity data available Local docking-ready structure

Dock with O14965

Structure

/e3_file/ligand_db/generated/BDB045888/BDB045888.sdf

Basic Properties

Compound ID

E3L045888

Internal ID

BDB045888

Molecular formula

C104H148ClFN37O15S+

Molecular weight

2243.090000

Exact mass

2241.134340

XLogP

3.1009

TPSA

854.0700

HBA / HBD

26 / 31

Rotatable bonds

Heavy atoms / rings

159 / 9

Activity summary

Kd unknown 0.73000000 nM
1 activity record(s) imported

InChIKey

LWVULLNCBHWMOG-VTRXMQFQSA-O

SMILES

CN(C)c1ccc2c(c1)OC1=CC(=[N+](C)C)C=CC1C2c1ccc(C(=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(N=[N+]=[N-])cc2)NC(=O)CCCCCNC(=O)[C@]2(Cc3cccc(Nc4nccs4)n3)CC[C@@H](Oc3cccc(Cl)c3F)CC2)C(N)=O)cc1C(=O)O

Aliases

BDBM50106624 (preferred) BDBM50106624 (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:BDBM50106624	medium ; target=Aurora kinase A

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50106624	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	CN(C)c1ccc2c(c1)OC1=CC(=[N+](C)C)C=CC1C2c1ccc(C(=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(N=[N+]=[N-])cc2)NC(=O)CCCCCNC(=O)[C@]2(Cc3cccc(Nc4nccs4)n3)CC[C@@H](Oc3cccc(Cl)c3F)CC2)C(N)=O)cc1C(=O)O	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB045888/BDB045888.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB045888/BDB045888.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB045888/BDB045888.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB045888/BDB045888.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB045888/BDB045888.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Aurora kinase A O14965 E3 ligase component	BindingDB:BDBM50106624	Kd	0.73 nM	Very high	DOI: 10.1016/j.bmcl.2015.05.060 PMID: 26077498	1