E3Docker 2.0

< Back to small molecule database

H-Cys(1)-Pro-Arg-Phe-Leu-Pro-Trp-Cys(1)-Gly-NH2

E3L054085

Internal ID: BDB054085

Activity data available Local docking-ready structure

Dock with O14965

Structure

/e3_file/ligand_db/generated/BDB054085/BDB054085.sdf

Basic Properties

Compound ID

E3L054085

Internal ID

BDB054085

Molecular formula

C50H70N14O9S2

Molecular weight

1075.333000

Exact mass

1074.489162

XLogP

-1.2174

TPSA

364.5200

HBA / HBD

13 / 11

Rotatable bonds

Heavy atoms / rings

75 / 6

Activity summary

IC50 unknown 6000.00000000 nM
1 activity record(s) imported

InChIKey

BMAQVALJZUZIAK-AVQLNANTSA-N

SMILES

CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](N)CSSC[C@@H](C(=O)NCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C1=O

Aliases

BDBM50363993 (preferred) H-Cys(1)-Pro-Arg-Phe-Leu-Pro-Trp-Cys(1)-Gly-NH2 (source_name) BDBM50363993 (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:BDBM50363993	medium ; target=Aurora kinase A

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50363993	Open	-	10.1016/j.bmc.2011.09.049 PMID: 22004849
PubChem	CID57394674	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](N)CSSC[C@@H](C(=O)NCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C1=O	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB054085/BDB054085.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB054085/BDB054085.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB054085/BDB054085.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB054085/BDB054085.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB054085/BDB054085.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Aurora kinase A O14965 E3 ligase component	BindingDB:BDBM50363993	IC50	6000 nM	Low	DOI: 10.1016/j.bmc.2011.09.049 PMID: 22004849	1