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H-Cys(1)-His-Pro-Gln-Gly-Asp-Thr-Cys(1)-Gly-NH2

E3L054088

Internal ID: BDB054088

Activity data available Local docking-ready structure

Dock with O14965

Structure

/e3_file/ligand_db/generated/BDB054088/BDB054088.sdf

Basic Properties

Compound ID

E3L054088

Internal ID

BDB054088

Molecular formula

C34H51N13O13S2

Molecular weight

913.994000

Exact mass

913.317071

XLogP

-7.0718

TPSA

422.4200

HBA / HBD

16 / 13

Rotatable bonds

Heavy atoms / rings

62 / 3

Activity summary

IC50 unknown 137000.00000000 nM
1 activity record(s) imported

InChIKey

YHSYEUTZDOVDQP-RQMIKUMQSA-N

SMILES

C[C@@H](O)[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)NCC(N)=O)NC1=O

Aliases

BDBM50363996 (preferred) H-Cys(1)-His-Pro-Gln-Gly-Asp-Thr-Cys(1)-Gly-NH2 (source_name) BDBM50363996 (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:BDBM50363996	medium ; target=Aurora kinase A

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50363996	Open	-	10.1016/j.bmc.2011.09.049 PMID: 22004849
PubChem	CID57399871	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	C[C@@H](O)[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)NCC(N)=O)NC1=O	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB054088/BDB054088.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB054088/BDB054088.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB054088/BDB054088.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB054088/BDB054088.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB054088/BDB054088.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Aurora kinase A O14965 E3 ligase component	BindingDB:BDBM50363996	IC50	137000 nM	Low	DOI: 10.1016/j.bmc.2011.09.049 PMID: 22004849	1