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

E3L054084

Internal ID: BDB054084

Activity data available Local docking-ready structure

Dock with O14965

Structure

/e3_file/ligand_db/generated/BDB054084/BDB054084.sdf

Basic Properties

Compound ID

E3L054084

Internal ID

BDB054084

Molecular formula

C51H71N15O10S2

Molecular weight

1118.358000

Exact mass

1117.494975

XLogP

-1.8615

TPSA

409.3300

HBA / HBD

14 / 14

Rotatable bonds

Heavy atoms / rings

78 / 6

Activity summary

IC50 unknown 7000.00000000 nM
3 activity record(s) imported

InChIKey

PAQSLHOSTWBBHL-XTMBZNHYSA-N

SMILES

CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)NCC(N)=O)NC1=O

Aliases

BDBM50363992 (preferred) H-Cys(1)-Thr-Arg-Pro-Trp-Trp-Leu-Cys(1)-Gly-NH2 (source_name) BDBM50363992 (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:BDBM50363992	medium ; target=Aurora kinase A

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50363992	Open	-	10.1016/j.bmc.2011.09.049 PMID: 22004849
PubChem	CID57394673	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](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H]([C@@H](C)O)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/BDB054084/BDB054084.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB054084/BDB054084.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB054084/BDB054084.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB054084/BDB054084.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB054084/BDB054084.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Aurora kinase A O14965 E3 ligase component	BindingDB:BDBM50363992	IC50	7000 nM	Low	DOI: 10.1016/j.bmc.2011.09.049 PMID: 22004849	1
Aurora kinase A O14965 E3 ligase component	BindingDB:BDBM50363992	Ki	31500 nM	Low	DOI: 10.1016/j.bmc.2011.09.049 PMID: 22004849	1
Aurora kinase A O14965 E3 ligase component	BindingDB:BDBM50363992	Ki	27200 nM	Low	DOI: 10.1016/j.bmc.2011.09.049 PMID: 22004849	1