E3Docker 2.0

Bz-Gly-Phe-Ala-Leu-Nle(azepan-1-yl)-Ser-OMe

E3L048039

Internal ID: BDB048039

Activity data available Local docking-ready structure

Dock with O00257

Structure

/e3_file/ligand_db/generated/BDB048039/BDB048039.sdf

Basic Properties

Compound ID

E3L048039

Internal ID

BDB048039

Molecular formula

C43H63N7O9

Molecular weight

822.017000

Exact mass

821.468727

XLogP

1.3607

TPSA

224.3700

HBA / HBD

10 / 7

Rotatable bonds

Heavy atoms / rings

59 / 3

Activity summary

IC50 > 60000.00000000 nM
1 activity record(s) imported

InChIKey

IAUNQJODSCIDIR-WMUVQLMLSA-N

SMILES

COC(=O)[C@H](CO)NC(=O)[C@H](CCCCN1CCCCCC1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)c1ccccc1

Aliases

BDBM50194250 (preferred) Bz-Gly-Phe-Ala-Leu-Nle(azepan-1-yl)-Ser-OMe (source_name) BDBM50194250 (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:BDBM50194250	medium ; target=E3 SUMO-protein ligase CBX4

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50194250	Open	-	10.1021/acs.jmedchem.6b00801 PMID: 27571219
PubChem	CID134157587	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	COC(=O)[C@H](CO)NC(=O)[C@H](CCCCN1CCCCCC1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)c1ccccc1	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB048039/BDB048039.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB048039/BDB048039.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB048039/BDB048039.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB048039/BDB048039.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB048039/BDB048039.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
E3 SUMO-protein ligase CBX4 O00257 E3 ligase component	BindingDB:BDBM50194250	IC50	>60000 nM	Low	DOI: 10.1021/acs.jmedchem.6b00801 PMID: 27571219	1