E3Docker 2.0

Unc3866

E3L048048

Internal ID: BDB048048

Activity data available Local docking-ready structure

Dock with O00257

Structure

/e3_file/ligand_db/generated/BDB048048/BDB048048.sdf

Basic Properties

Compound ID

E3L048048

Internal ID

BDB048048

Molecular formula

C43H66N6O8

Molecular weight

795.035000

Exact mass

794.494213

XLogP

3.0078

TPSA

195.2700

HBA / HBD

9 / 6

Rotatable bonds

Heavy atoms / rings

57 / 2

Activity summary

IC50 unknown 83.00000000 nM
3 activity record(s) imported

InChIKey

UMRRDXVUROEIKJ-JCXBGQGISA-N

SMILES

CCN(CC)CCCC[C@H](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)C(=O)N[C@@H](CO)C(=O)OC

Aliases

BDBM50194259 (preferred) Unc3866 (source_name) BDBM50194259 (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:BDBM50194259	medium ; target=E3 SUMO-protein ligase CBX4

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50194259	Open	-	10.1021/acs.jmedchem.6b00801; 10.1016/j.ejmech.2017.04.047 PMID: 27571219; 28478342
PubChem	CID101043861	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](Cc1ccccc1)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/BDB048048/BDB048048.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB048048/BDB048048.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB048048/BDB048048.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB048048/BDB048048.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB048048/BDB048048.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
E3 SUMO-protein ligase CBX4 O00257 E3 ligase component	BindingDB:BDBM50194259	IC50	83 nM	High	DOI: 10.1021/acs.jmedchem.6b00801 PMID: 27571219	1
E3 SUMO-protein ligase CBX4 O00257 E3 ligase component	BindingDB:BDBM50194259	Kd	97 nM	High	DOI: 10.1016/j.ejmech.2017.04.047 PMID: 28478342	1
E3 SUMO-protein ligase CBX4 O00257 E3 ligase component	BindingDB:BDBM50194259	Kd	94 nM	High	DOI: 10.1021/acs.jmedchem.6b00801 PMID: 27571219	1