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H-Leu-Asp-Glu-Glu-Thr-Gly-Glu-Phe-Leu-NH2

E3L048398

Internal ID: BDB048398

Activity data available Local docking-ready structure

Dock with Q14145

Structure

/e3_file/ligand_db/generated/BDB048398/BDB048398.sdf

Basic Properties

Compound ID

E3L048398

Internal ID

BDB048398

Molecular formula

C46H70N10O18

Molecular weight

1051.118000

Exact mass

1050.486955

XLogP

-3.9064

TPSA

471.3400

HBA / HBD

15 / 15

Rotatable bonds

Heavy atoms / rings

74 / 1

Activity summary

Kd unknown 355.00000000 nM
2 activity record(s) imported

InChIKey

DVWKFFZWZFQBNS-RPSZKARGSA-N

SMILES

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

Aliases

BDBM50200465 (preferred) H-Leu-Asp-Glu-Glu-Thr-Gly-Glu-Phe-Leu-NH2 (source_name) BDBM50200465 (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:BDBM50200465	medium ; target=Kelch-like ECH-associated protein 1

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50200465	Open	-	10.1021/acs.jmedchem.6b00586 PMID: 27690435
PubChem	CID134152048	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](N)CC(C)C)[C@@H](C)O)C(N)=O	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB048398/BDB048398.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB048398/BDB048398.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB048398/BDB048398.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB048398/BDB048398.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB048398/BDB048398.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Kelch-like ECH-associated protein 1 Q14145 E3 ligase component	BindingDB:BDBM50200465	IC50	3570 nM	Low	DOI: 10.1021/acs.jmedchem.6b00586 PMID: 27690435	1
Kelch-like ECH-associated protein 1 Q14145 E3 ligase component	BindingDB:BDBM50200465	Kd	355 nM	Moderate	DOI: 10.1021/acs.jmedchem.6b00586 PMID: 27690435	1