E3Docker 2.0

Fragilide J

E3L063516

Internal ID: BDB063516

Activity data available Local docking-ready structure

Dock with Q14145

Structure

/e3_file/ligand_db/generated/BDB063516/BDB063516.sdf

Basic Properties

Compound ID

E3L063516

Internal ID

BDB063516

Molecular formula

C28H35ClO12

Molecular weight

599.029000

Exact mass

598.181704

XLogP

1.7748

TPSA

153.2600

HBA / HBD

12 / 0

Rotatable bonds

Heavy atoms / rings

41 / 5

Activity summary

Kd unknown 6400.00000000 nM
1 activity record(s) imported

InChIKey

VPXKDKFGKRSWEO-GKPKSCKFSA-N

SMILES

C=C1[C@H]2O[C@]3([C@@H](C)C(=O)O[C@H]3[C@H]1Cl)[C@@H](OC(C)=O)[C@H]1[C@]3(CC[C@H](OC(C)=O)[C@]1(C)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)CO3

Aliases

BDBM50619862 (preferred) Fragilide J (source_name) BDBM50619862 (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:BDBM50619862	medium ; target=Kelch-like ECH-associated protein 1

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50619862	Open	-	10.1016/j.ejmech.2022.114948 PMID: 36446206
PubChem	CID21725801	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	C=C1[C@H]2O[C@]3([C@@H](C)C(=O)O[C@H]3[C@H]1Cl)[C@@H](OC(C)=O)[C@H]1[C@]3(CC[C@H](OC(C)=O)[C@]1(C)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)CO3	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB063516/BDB063516.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB063516/BDB063516.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB063516/BDB063516.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB063516/BDB063516.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB063516/BDB063516.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Kelch-like ECH-associated protein 1 Q14145 E3 ligase component	BindingDB:BDBM50619862	Kd	6400 nM	Low	DOI: 10.1016/j.ejmech.2022.114948 PMID: 36446206	1