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

E3L048396

Internal ID: BDB048396

Activity data available Local docking-ready structure

Dock with Q14145

Structure

/e3_file/ligand_db/generated/BDB048396/BDB048396.sdf

Basic Properties

Compound ID

E3L048396

Internal ID

BDB048396

Molecular formula

C42H60N8O19

Molecular weight

980.979000

Exact mass

980.397472

XLogP

-3.6606

TPSA

439.5300

HBA / HBD

14 / 14

Rotatable bonds

Heavy atoms / rings

69 / 1

Activity summary

IC50 unknown 5390.00000000 nM
1 activity record(s) imported

InChIKey

UOKMQGGZFQDIRY-PWMJGJELSA-N

SMILES

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

Aliases

BDBM50200463 (preferred) Ac-Asp-Glu-Glu-Thr-Gly-Glu-Phe-Leu-OH (source_name) BDBM50200463 (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:BDBM50200463	medium ; target=Kelch-like ECH-associated protein 1

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50200463	Open	-	10.1021/acs.jmedchem.6b00586 PMID: 27690435
PubChem	CID134150222	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](CCC(=O)O)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)N[C@@H](CC(C)C)C(=O)O)[C@@H](C)O	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB048396/BDB048396.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB048396/BDB048396.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB048396/BDB048396.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB048396/BDB048396.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB048396/BDB048396.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Kelch-like ECH-associated protein 1 Q14145 E3 ligase component	BindingDB:BDBM50200463	IC50	5390 nM	Low	DOI: 10.1021/acs.jmedchem.6b00586 PMID: 27690435	1