E3Docker 2.0

H-DL-Pro-Ser-Lys(Me3)-Phe-Leu-NH2

E3L055371

Internal ID: BDB055371

Activity data available Local docking-ready structure

Dock with O75530

Structure

/e3_file/ligand_db/generated/BDB055371/BDB055371.sdf

Basic Properties

Compound ID

E3L055371

Internal ID

BDB055371

Molecular formula

C32H54N7O6+

Molecular weight

632.827000

Exact mass

632.413009

XLogP

-0.6795

TPSA

191.7500

HBA / HBD

7 / 7

Rotatable bonds

Heavy atoms / rings

45 / 2

Activity summary

Kd unknown 1090.00000000 nM
1 activity record(s) imported

InChIKey

ZZEFIZCWHLCWRV-CGRGJDSMSA-O

SMILES

CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCC[N+](C)(C)C)NC(=O)[C@H](CO)NC(=O)C1CCCN1)C(N)=O

Aliases

BDBM50410558 (preferred) H-DL-Pro-Ser-Lys(Me3)-Phe-Leu-NH2 (source_name) BDBM50410558 (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:BDBM50410558	medium ; target=Polycomb protein EED

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50410558	Open	-	10.7270/Q2G73JZP PMID: 34351144
PubChem	CID171351495	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCC[N+](C)(C)C)NC(=O)[C@H](CO)NC(=O)C1CCCN1)C(N)=O	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB055371/BDB055371.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB055371/BDB055371.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB055371/BDB055371.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB055371/BDB055371.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB055371/BDB055371.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Polycomb protein EED O75530 E3 ligase component	BindingDB:BDBM50410558	Kd	1090 nM	Low	DOI: 10.7270/Q2G73JZP PMID: 34351144	1