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H-Leu-Gln-Ala-Gln-Arg-Lys(Me3)-Phe-Ala-Gln-Ser-Gln-OH

E3L055377

Internal ID: BDB055377

Activity data available Local docking-ready structure

Dock with O75530

Structure

/e3_file/ligand_db/generated/BDB055377/BDB055377.sdf

Basic Properties

Compound ID

E3L055377

Internal ID

BDB055377

Molecular formula

C59H100N19O17+

Molecular weight

1347.565000

Exact mass

1346.753909

XLogP

-7.2310

TPSA

608.8100

HBA / HBD

18 / 20

Rotatable bonds

Heavy atoms / rings

95 / 1

Activity summary

Kd unknown 3000.00000000 nM
1 activity record(s) imported

InChIKey

WZALKJCUBKNXDN-BMCXZODDSA-O

SMILES

CC(C)C[C@H](N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCC[N+](C)(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)O

Aliases

BDBM50410565 (preferred) H-Leu-Gln-Ala-Gln-Arg-Lys(Me3)-Phe-Ala-Gln-Ser-Gln-OH (source_name) BDBM50410565 (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:BDBM50410565	medium ; target=Polycomb protein EED

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50410565	Open	-	10.7270/Q2G73JZP PMID: 34351144
PubChem	CID171346232	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Reference	CC(C)C[C@H](N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCC[N+](C)(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)O	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB055377/BDB055377.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB055377/BDB055377.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB055377/BDB055377.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB055377/BDB055377.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB055377/BDB055377.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Polycomb protein EED O75530 E3 ligase component	BindingDB:BDBM50410565	Kd	3000 nM	Low	DOI: 10.7270/Q2G73JZP PMID: 34351144	1