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H-Thr-Lys-Ala-Ala-Arg-Lys(Me3)-Ser-Ala-Pro-Ala-Thr-OH

E3L055378

Internal ID: BDB055378

Activity data available Local docking-ready structure

Dock with O75530

Structure

/e3_file/ligand_db/generated/BDB055378/BDB055378.sdf

Basic Properties

Compound ID

E3L055378

Internal ID

BDB055378

Molecular formula

C49H91N16O15+

Molecular weight

1144.364000

Exact mass

1143.684433

XLogP

-7.1452

TPSA

494.1400

HBA / HBD

17 / 18

Rotatable bonds

Heavy atoms / rings

80 / 1

Activity summary

Kd unknown 40000.00000000 nM
1 activity record(s) imported

InChIKey

XHKDRHQMSGQEMN-XNPDXUETSA-O

SMILES

C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCC[N+](C)(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)[C@@H](C)O

Aliases

BDBM50410566 (preferred) H-Thr-Lys-Ala-Ala-Arg-Lys(Me3)-Ser-Ala-Pro-Ala-Thr-OH (source_name) BDBM50410566 (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:BDBM50410566	medium ; target=Polycomb protein EED

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50410566	Open	-	10.7270/Q2G73JZP PMID: 34351144
PubChem	CID171350711	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCC[N+](C)(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)[C@@H](C)O	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB055378/BDB055378.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB055378/BDB055378.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB055378/BDB055378.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB055378/BDB055378.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB055378/BDB055378.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Polycomb protein EED O75530 E3 ligase component	BindingDB:BDBM50410566	Kd	40000 nM	Low	DOI: 10.7270/Q2G73JZP PMID: 34351144	1