E3Docker 2.0

Ac-Asp-Ala-Glu-Thr-Gly-Glu-Phe-OH

E3L048403

Internal ID: BDB048403

Activity data available Local docking-ready structure

Dock with Q14145

Structure

/e3_file/ligand_db/generated/BDB048403/BDB048403.sdf

Basic Properties

Compound ID

E3L048403

Internal ID

BDB048403

Molecular formula

C34H47N7O16

Molecular weight

809.783000

Exact mass

809.307928

XLogP

-4.0364

TPSA

373.1300

HBA / HBD

12 / 12

Rotatable bonds

Heavy atoms / rings

57 / 1

Activity summary

IC50 unknown 730.00000000 nM
1 activity record(s) imported

InChIKey

DOJBMHQVBQYLFI-QDJKAAISSA-N

SMILES

CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)[C@@H](C)O

Aliases

BDBM50200471 (preferred) Ac-Asp-Ala-Glu-Thr-Gly-Glu-Phe-OH (source_name) BDBM50200471 (source_id)

E3 Relation

E3 UniProt	Gene / protein	Relation type	Ligand role	Direct	Functional	Docking	Source	Evidence
Q14145	KEAP1;INRF2;KIAA0132;KLHL19 Kelch-like ECH-associated protein 1	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50200471	medium ; target=Kelch-like ECH-associated protein 1

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50200471	Open	-	10.1021/acs.jmedchem.6b00586 PMID: 27690435
PubChem	CID134154488	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)[C@@H](C)O	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB048403/BDB048403.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB048403/BDB048403.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB048403/BDB048403.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB048403/BDB048403.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB048403/BDB048403.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Kelch-like ECH-associated protein 1 Q14145 E3 ligase component	BindingDB:BDBM50200471	IC50	730 nM	Moderate	DOI: 10.1021/acs.jmedchem.6b00586 PMID: 27690435	1