E3Docker 2.0

Bz(4-tBu)-Phe-Ala-Leu-Lys(Me3)-Ser-OMe

E3L048072

Internal ID: BDB048072

Activity data available Local docking-ready structure

Dock with O00257

Structure

/e3_file/ligand_db/generated/BDB048072/BDB048072.sdf

Basic Properties

Compound ID

E3L048072

Internal ID

BDB048072

Molecular formula

C42H65N6O8+

Molecular weight

782.016000

Exact mass

781.485839

XLogP

2.3722

TPSA

192.0300

HBA / HBD

8 / 6

Rotatable bonds

Heavy atoms / rings

56 / 2

Activity summary

IC50 unknown 75.00000000 nM
1 activity record(s) imported

InChIKey

VWQADHAJYDYFRH-HCJIVJCNSA-O

SMILES

COC(=O)[C@H](CO)NC(=O)[C@H](CCCC[N+](C)(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(C(C)(C)C)cc1

Aliases

BDBM50194466 (preferred) Bz(4-tBu)-Phe-Ala-Leu-Lys(Me3)-Ser-OMe (source_name) BDBM50194466 (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:BDBM50194466	medium ; target=E3 SUMO-protein ligase CBX4

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50194466	Open	-	10.1021/acs.jmedchem.6b00801 PMID: 27571219
PubChem	CID134155339	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](CCCC[N+](C)(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(C(C)(C)C)cc1	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB048072/BDB048072.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB048072/BDB048072.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB048072/BDB048072.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB048072/BDB048072.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB048072/BDB048072.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
E3 SUMO-protein ligase CBX4 O00257 E3 ligase component	BindingDB:BDBM50194466	IC50	75 nM	High	DOI: 10.1021/acs.jmedchem.6b00801 PMID: 27571219	1