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

E3L057877

Internal ID: BDB057877

Activity data available Local docking-ready structure

Dock with Q14145

Structure

/e3_file/ligand_db/generated/BDB057877/BDB057877.sdf

Basic Properties

Compound ID

E3L057877

Internal ID

BDB057877

Molecular formula

C46H69N9O19

Molecular weight

1052.102000

Exact mass

1051.470971

XLogP

-3.3071

TPSA

465.5500

HBA / HBD

15 / 15

Rotatable bonds

Heavy atoms / rings

74 / 1

Activity summary

Kd unknown 352.00000000 nM
4 activity record(s) imported

InChIKey

PNBJKHBPNIRWAS-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(=O)O

Aliases

BDBM50498210 (preferred) H-Leu-Asp-Glu-Glu-Thr-Gly-Glu-Phe-Leu-OH (source_name) BDBM50498210 (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:BDBM50498210	medium ; target=Kelch-like ECH-associated protein 1

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50498210	Open	-	10.1021/acs.jmedchem.9b00723 PMID: 31411465
PubChem	CID6420114	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(=O)O	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB057877/BDB057877.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB057877/BDB057877.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB057877/BDB057877.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB057877/BDB057877.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB057877/BDB057877.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Kelch-like ECH-associated protein 1 Q14145 E3 ligase component	BindingDB:BDBM50498210	EC50	25000 nM	Low	DOI: 10.1021/acs.jmedchem.9b00723 PMID: 31411465	1
Kelch-like ECH-associated protein 1 Q14145 E3 ligase component	BindingDB:BDBM50498210	Kd	352 nM	Moderate	DOI: 10.1021/acs.jmedchem.9b00723 PMID: 31411465	1
Kelch-like ECH-associated protein 1 Q14145 E3 ligase component	BindingDB:BDBM50498210	Ki	800 nM	Moderate	DOI: 10.1021/acs.jmedchem.9b00723 PMID: 31411465	1
Kelch-like ECH-associated protein 1 Q14145 E3 ligase component	BindingDB:BDBM50498210	Ki	540 nM	Moderate	DOI: 10.1021/acs.jmedchem.9b00723 PMID: 31411465	1