E3Docker 2.0

H-Asp-DL-Thz-Glu-Thr-Gly-Glu-DL-Cha-OH

E3L059225

Internal ID: BDB059225

Activity data available Local docking-ready structure

Dock with Q14145

Structure

/e3_file/ligand_db/generated/BDB059225/BDB059225.sdf

Basic Properties

Compound ID

E3L059225

Internal ID

BDB059225

Molecular formula

C33H51N7O15S

Molecular weight

817.872000

Exact mass

817.316385

XLogP

-3.0893

TPSA

361.2600

HBA / HBD

13 / 11

Rotatable bonds

Heavy atoms / rings

56 / 2

Activity summary

IC50 unknown 31.00000000 nM
1 activity record(s) imported

InChIKey

FUUDVOORWGNXAX-MMHDWFACSA-N

SMILES

C[C@@H](O)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)C1CSCN1C(=O)[C@@H](N)CC(=O)O)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)NC(CC1CCCCC1)C(=O)O

Aliases

BDBM50526864 (preferred) H-Asp-DL-Thz-Glu-Thr-Gly-Glu-DL-Cha-OH (source_name) BDBM50526864 (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:BDBM50526864	medium ; target=Kelch-like ECH-associated protein 1

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50526864	Open	-	10.1016/j.ejmech.2019.111862 PMID: 31735576
PubChem	CID155540103	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	C[C@@H](O)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)C1CSCN1C(=O)[C@@H](N)CC(=O)O)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)NC(CC1CCCCC1)C(=O)O	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB059225/BDB059225.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB059225/BDB059225.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB059225/BDB059225.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB059225/BDB059225.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB059225/BDB059225.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Kelch-like ECH-associated protein 1 Q14145 E3 ligase component	BindingDB:BDBM50526864	IC50	31 nM	High	DOI: 10.1016/j.ejmech.2019.111862 PMID: 31735576	1