E3Docker 2.0

BDBM50282157

E3L050910

Internal ID: BDB050910

Activity data available Local docking-ready structure

Dock with O75530

Structure

/e3_file/ligand_db/generated/BDB050910/BDB050910.sdf

Basic Properties

Compound ID

E3L050910

Internal ID

BDB050910

Molecular formula

C33H53N5O3

Molecular weight

567.819000

Exact mass

567.414841

XLogP

3.6424

TPSA

93.7800

HBA / HBD

5 / 3

Rotatable bonds

Heavy atoms / rings

41 / 4

Activity summary

Kd unknown 1140.00000000 nM
5 activity record(s) imported

InChIKey

HPURZZOPLJWEKA-IIZANFQQSA-N

SMILES

CC(C)N(C)CCCC[C@H](NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2N1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCCCC1

Aliases

BDBM50282157 (preferred) BDBM50282157 (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:BDBM50282157	medium ; target=Polycomb protein EED

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50282157	Open	-	10.1016/j.ejmech.2017.04.047; 10.1021/acs.jmedchem.0c01344; 10.7270/Q2G73JZP; 10.7270/Q2DN4921 PMID: 28478342; 33283516; 34351144; 35093670

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	CC(C)N(C)CCCC[C@H](NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2N1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCCCC1	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB050910/BDB050910.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB050910/BDB050910.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB050910/BDB050910.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB050910/BDB050910.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB050910/BDB050910.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Polycomb protein EED O75530 E3 ligase component	BindingDB:BDBM50282157	IC50	3870 nM	Low	DOI: 10.1016/j.ejmech.2017.04.047 PMID: 28478342	1
Polycomb protein EED O75530 E3 ligase component	BindingDB:BDBM50282157	IC50	3900 nM	Low	DOI: 10.1021/acs.jmedchem.0c01344 PMID: 33283516	1
Polycomb protein EED O75530 E3 ligase component	BindingDB:BDBM50282157	Kd	1140 nM	Low	DOI: 10.1016/j.ejmech.2017.04.047 PMID: 28478342	1
Polycomb protein EED O75530 E3 ligase component	BindingDB:BDBM50282157	Kd	1140 nM	Low	DOI: 10.7270/Q2G73JZP PMID: 34351144	1
Polycomb protein EED O75530 E3 ligase component	BindingDB:BDBM50282157	Kd	1140 nM	Low	DOI: 10.7270/Q2DN4921 PMID: 35093670	1