E3Docker 2.0

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

E3L048395

Internal ID: BDB048395

Activity data available Local docking-ready structure

Dock with Q14145

Structure

/e3_file/ligand_db/generated/BDB048395/BDB048395.sdf

Basic Properties

Compound ID

E3L048395

Internal ID

BDB048395

Molecular formula

C33H51N7O16

Molecular weight

801.804000

Exact mass

801.339229

XLogP

-3.7467

TPSA

364.3400

HBA / HBD

12 / 11

Rotatable bonds

Heavy atoms / rings

56 / 1

Activity summary

IC50 unknown 115.00000000 nM
3 activity record(s) imported

InChIKey

JNGVVGXJVLYMRP-UBCURMOZSA-N

SMILES

CC(=O)N[C@@H](CC(=O)O)C(=O)N1CCC[C@H]1C(=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](CC(C)C)C(=O)O)[C@@H](C)O

Aliases

BDBM50200462 (preferred) Ac-Asp-Pro-Glu-Thr-Gly-Glu-Leu-OH (source_name) BDBM50200462 (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:BDBM50200462	medium ; target=Kelch-like ECH-associated protein 1

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50200462	Open	-	10.1021/acs.jmedchem.6b00586; 10.7270/Q2B85DBT PMID: 27690435; 32668381
PubChem	CID134141818	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)N1CCC[C@H]1C(=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](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/BDB048395/BDB048395.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB048395/BDB048395.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB048395/BDB048395.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB048395/BDB048395.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB048395/BDB048395.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Kelch-like ECH-associated protein 1 Q14145 E3 ligase component	BindingDB:BDBM50200462	IC50	115 nM	Moderate	DOI: 10.1021/acs.jmedchem.6b00586 PMID: 27690435	1
Kelch-like ECH-associated protein 1 Q14145 E3 ligase component	BindingDB:BDBM50200462	IC50	115 nM	Moderate	DOI: 10.7270/Q2B85DBT PMID: 32668381	1
Kelch-like ECH-associated protein 1 Q14145 E3 ligase component	BindingDB:BDBM50200462	Kd	250 nM	Moderate	DOI: 10.7270/Q2B85DBT PMID: 32668381	1