E3Docker 2.0

Bz(4-tBu)-Phe(4-MeNH2)-Ala-Leu-Lys(Et2)-Ser-OMe

E3L048065

Internal ID: BDB048065

Activity data available Local docking-ready structure

Dock with O00257

Structure

/e3_file/ligand_db/generated/BDB048065/BDB048065.sdf

Basic Properties

Compound ID

E3L048065

Internal ID

BDB048065

Molecular formula

C44H69N7O8

Molecular weight

824.077000

Exact mass

823.520762

XLogP

2.4665

TPSA

221.2900

HBA / HBD

10 / 7

Rotatable bonds

Heavy atoms / rings

59 / 2

Activity summary

IC50 unknown 170.00000000 nM
1 activity record(s) imported

InChIKey

IQFBELGVMQWYDI-FETRQNOVSA-N

SMILES

CCN(CC)CCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(CN)cc1)NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)N[C@@H](CO)C(=O)OC

Aliases

BDBM50194458 (preferred) Bz(4-tBu)-Phe(4-MeNH2)-Ala-Leu-Lys(Et2)-Ser-OMe (source_name) BDBM50194458 (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:BDBM50194458	medium ; target=E3 SUMO-protein ligase CBX4

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50194458	Open	-	10.1021/acs.jmedchem.6b00801 PMID: 27571219
PubChem	CID134156251	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	CCN(CC)CCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(CN)cc1)NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)N[C@@H](CO)C(=O)OC	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB048065/BDB048065.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB048065/BDB048065.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB048065/BDB048065.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB048065/BDB048065.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB048065/BDB048065.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
E3 SUMO-protein ligase CBX4 O00257 E3 ligase component	BindingDB:BDBM50194458	IC50	170 nM	Moderate	DOI: 10.1021/acs.jmedchem.6b00801 PMID: 27571219	1