E3Docker 2.0

Ac-Cys(1)-Asp-Glu-Glu-Thr-Gly-Glu-Cys(1)-NH2

E3L057113

Internal ID: BDB057113

Activity data available Local docking-ready structure

Dock with Q14145

Structure

/e3_file/ligand_db/generated/BDB057113/BDB057113.sdf

Basic Properties

Compound ID

E3L057113

Internal ID

BDB057113

Molecular formula

C33H49N9O18S2

Molecular weight

923.934000

Exact mass

923.263698

XLogP

-6.1537

TPSA

445.3200

HBA / HBD

16 / 14

Rotatable bonds

Heavy atoms / rings

62 / 1

Activity summary

Ki unknown 95.00000000 nM
1 activity record(s) imported

InChIKey

XFPZHYCCGGCMPM-JFERZGRSSA-N

SMILES

CC(=O)N[C@H]1CSSC[C@@H](C(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC1=O

Aliases

BDBM50462211 (preferred) Ac-Cys(1)-Asp-Glu-Glu-Thr-Gly-Glu-Cys(1)-NH2 (source_name) BDBM50462211 (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:BDBM50462211	medium ; target=Kelch-like ECH-associated protein 1

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50462211	Open	-	10.1016/j.bmcl.2018.03.003 PMID: 29534931
PubChem	CID145985825	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	CC(=O)N[C@H]1CSSC[C@@H](C(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC1=O	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB057113/BDB057113.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB057113/BDB057113.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB057113/BDB057113.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB057113/BDB057113.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB057113/BDB057113.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Kelch-like ECH-associated protein 1 Q14145 E3 ligase component	BindingDB:BDBM50462211	Ki	95 nM	High	DOI: 10.1016/j.bmcl.2018.03.003 PMID: 29534931	1