E3Docker 2.0

Ac-Phe-Ala-Leu-Lys(Me3)-Ser-NH2

E3L043571

Internal ID: BDB043571

Activity data available Local docking-ready structure

Dock with O00257

Structure

/e3_file/ligand_db/generated/BDB043571/BDB043571.sdf

Basic Properties

Compound ID

E3L043571

Internal ID

BDB043571

Molecular formula

C32H54N7O7+

Molecular weight

648.826000

Exact mass

648.407923

XLogP

-0.9069

TPSA

208.8200

HBA / HBD

7 / 7

Rotatable bonds

Heavy atoms / rings

46 / 1

Activity summary

Kd unknown 3700.00000000 nM
1 activity record(s) imported

InChIKey

PWTPHMJTGGEKCZ-SJSXQSQASA-O

SMILES

CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCC[N+](C)(C)C)C(=O)N[C@@H](CO)C(N)=O

Aliases

BDBM50009454 (preferred) Ac-Phe-Ala-Leu-Lys(Me3)-Ser-NH2 (source_name) BDBM50009454 (source_id)

E3 Relation

E3 UniProt	Gene / protein	Relation type	Ligand role	Direct	Functional	Docking	Source	Evidence
O00257	CBX4 E3 SUMO-protein ligase CBX4	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50009454	medium ; target=E3 SUMO-protein ligase CBX4

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50009454	Open	-	10.1021/jm401487x PMID: 24625057
PubChem	CID90655573	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCC[N+](C)(C)C)C(=O)N[C@@H](CO)C(N)=O	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB043571/BDB043571.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB043571/BDB043571.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB043571/BDB043571.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB043571/BDB043571.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB043571/BDB043571.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
E3 SUMO-protein ligase CBX4 O00257 E3 ligase component	BindingDB:BDBM50009454	Kd	3700 nM	Low	DOI: 10.1021/jm401487x PMID: 24625057	1