E3Docker 2.0

BDBM50619865

E3L063519

Internal ID: BDB063519

Activity data available Local docking-ready structure

Dock with Q14145

Structure

/e3_file/ligand_db/generated/BDB063519/BDB063519.sdf

Basic Properties

Compound ID

E3L063519

Internal ID

BDB063519

Molecular formula

C31H44O14

Molecular weight

640.679000

Exact mass

640.273106

XLogP

0.2717

TPSA

212.4200

HBA / HBD

14 / 4

Rotatable bonds

Heavy atoms / rings

45 / 3

Activity summary

Kd > 100000.00000000 nM
1 activity record(s) imported

InChIKey

XIIMKNQQTVIXHJ-UHXPUNKWSA-N

SMILES

CC(=O)O[C@H]1CC[C@](O)(CO)[C@@H]2[C@H](OC(C)=O)[C@@]3(O)[C@H](/C=C(CO)\C=C/[C@H](OC(=O)COC(=O)CC(C)C)[C@@]12C)OC(=O)[C@@H]3C

Aliases

BDBM50619865 (preferred) BDBM50619865 (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:BDBM50619865	medium ; target=Kelch-like ECH-associated protein 1

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50619865	Open	-	10.1016/j.ejmech.2022.114948 PMID: 36446206

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	CC(=O)O[C@H]1CC[C@](O)(CO)[C@@H]2[C@H](OC(C)=O)[C@@]3(O)[C@H](/C=C(CO)\C=C/[C@H](OC(=O)COC(=O)CC(C)C)[C@@]12C)OC(=O)[C@@H]3C	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB063519/BDB063519.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB063519/BDB063519.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB063519/BDB063519.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB063519/BDB063519.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB063519/BDB063519.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Kelch-like ECH-associated protein 1 Q14145 E3 ligase component	BindingDB:BDBM50619865	Kd	>100000 nM	Low	DOI: 10.1016/j.ejmech.2022.114948 PMID: 36446206	1