E3Docker 2.0

BDBM50282163

E3L050914

Internal ID: BDB050914

Activity data available Local docking-ready structure

Dock with O75530

Structure

/e3_file/ligand_db/generated/BDB050914/BDB050914.sdf

Basic Properties

Compound ID

E3L050914

Internal ID

BDB050914

Molecular formula

C34H56N6O4

Molecular weight

612.860000

Exact mass

612.436304

XLogP

2.6461

TPSA

145.6600

HBA / HBD

6 / 5

Rotatable bonds

Heavy atoms / rings

44 / 3

Activity summary

Kd unknown 680.00000000 nM
4 activity record(s) imported

InChIKey

QCOPPCLMRKMEKM-WPMUBMLPSA-N

SMILES

CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCCN(C)C(C)C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2N1)C(N)=O

Aliases

BDBM50282163 (preferred) BDBM50282163 (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:BDBM50282163	medium ; target=Polycomb protein EED

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50282163	Open	-	10.1016/j.ejmech.2017.04.047; 10.1021/acs.jmedchem.0c01344; 10.7270/Q2DN4921 PMID: 28478342; 33283516; 35093670

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](CCCCN(C)C(C)C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2N1)C(N)=O	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB050914/BDB050914.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB050914/BDB050914.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB050914/BDB050914.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB050914/BDB050914.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB050914/BDB050914.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Polycomb protein EED O75530 E3 ligase component	BindingDB:BDBM50282163	IC50	1740 nM	Low	DOI: 10.1016/j.ejmech.2017.04.047 PMID: 28478342	1
Polycomb protein EED O75530 E3 ligase component	BindingDB:BDBM50282163	IC50	1700 nM	Low	DOI: 10.1021/acs.jmedchem.0c01344 PMID: 33283516	1
Polycomb protein EED O75530 E3 ligase component	BindingDB:BDBM50282163	Kd	680 nM	Moderate	DOI: 10.1016/j.ejmech.2017.04.047 PMID: 28478342	1
Polycomb protein EED O75530 E3 ligase component	BindingDB:BDBM50282163	Kd	680 nM	Moderate	DOI: 10.7270/Q2DN4921 PMID: 35093670	1