E3Docker 2.0

H-Gln-Arg-Lys(Me3)-Phe-Ala-OMe

E3L050915

Internal ID: BDB050915

Activity data available Local docking-ready structure

Dock with O75530

Structure

/e3_file/ligand_db/generated/BDB050915/BDB050915.sdf

Basic Properties

Compound ID

E3L050915

Internal ID

BDB050915

Molecular formula

C33H57N10O7+

Molecular weight

705.882000

Exact mass

705.440621

XLogP

-1.9062

TPSA

273.7100

HBA / HBD

9 / 9

Rotatable bonds

Heavy atoms / rings

50 / 1

Activity summary

Kd unknown 8800.00000000 nM
4 activity record(s) imported

InChIKey

AETJYYFBSYAFDG-GKKOWRRISA-O

SMILES

COC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCC[N+](C)(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCC(N)=O

Aliases

BDBM50282164 (preferred) H-Gln-Arg-Lys(Me3)-Phe-Ala-OMe (source_name) BDBM50282164 (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:BDBM50282164	medium ; target=Polycomb protein EED

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50282164	Open	-	10.1021/acs.jmedchem.0c01344; 10.1016/j.ejmech.2017.04.047; 10.7270/Q2DN4921 PMID: 33283516; 28478342; 35093670
PubChem	CID145960068	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	COC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCC[N+](C)(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCC(N)=O	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB050915/BDB050915.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB050915/BDB050915.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB050915/BDB050915.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB050915/BDB050915.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB050915/BDB050915.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Polycomb protein EED O75530 E3 ligase component	BindingDB:BDBM50282164	IC50	14800 nM	Low	DOI: 10.1021/acs.jmedchem.0c01344 PMID: 33283516	1
Polycomb protein EED O75530 E3 ligase component	BindingDB:BDBM50282164	Kd	8800 nM	Low	DOI: 10.1016/j.ejmech.2017.04.047 PMID: 28478342	1
Polycomb protein EED O75530 E3 ligase component	BindingDB:BDBM50282164	Kd	8820 nM	Low	DOI: 10.7270/Q2DN4921 PMID: 35093670	1
Polycomb protein EED O75530 E3 ligase component	BindingDB:BDBM50282164	Kd	8800 nM	Low	DOI: 10.1021/acs.jmedchem.0c01344 PMID: 33283516	1