E3Docker 2.0

cHexCO-Ser-Lys(Me3)-Phe-Ala-NH2

E3L050916

Internal ID: BDB050916

Activity data available Local docking-ready structure

Dock with O75530

Structure

/e3_file/ligand_db/generated/BDB050916/BDB050916.sdf

Basic Properties

Compound ID

E3L050916

Internal ID

BDB050916

Molecular formula

C31H51N6O6+

Molecular weight

603.785000

Exact mass

603.386460

XLogP

0.1226

TPSA

179.7200

HBA / HBD

6 / 6

Rotatable bonds

Heavy atoms / rings

43 / 2

Activity summary

Kd unknown 4740.00000000 nM
2 activity record(s) imported

InChIKey

WNDKNHLLDDUGBW-PZYJALBSSA-O

SMILES

C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCC[N+](C)(C)C)NC(=O)[C@H](CO)NC(=O)C1CCCCC1)C(N)=O

Aliases

BDBM50282165 (preferred) cHexCO-Ser-Lys(Me3)-Phe-Ala-NH2 (source_name) BDBM50282165 (source_id)

E3 Relation

E3 UniProt	Gene / protein	Relation type	Ligand role	Direct	Functional	Docking	Source	Evidence
O75530	EED Polycomb protein EED	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50282165	medium ; target=Polycomb protein EED

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50282165	Open	-	10.1016/j.ejmech.2017.04.047; 10.7270/Q2G73JZP PMID: 28478342; 34351144
PubChem	CID145955728	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCC[N+](C)(C)C)NC(=O)[C@H](CO)NC(=O)C1CCCCC1)C(N)=O	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB050916/BDB050916.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB050916/BDB050916.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB050916/BDB050916.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB050916/BDB050916.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB050916/BDB050916.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Polycomb protein EED O75530 E3 ligase component	BindingDB:BDBM50282165	Kd	4740 nM	Low	DOI: 10.7270/Q2G73JZP PMID: 34351144	1
Polycomb protein EED O75530 E3 ligase component	BindingDB:BDBM50282165	Kd	4800 nM	Low	DOI: 10.1016/j.ejmech.2017.04.047 PMID: 28478342	1