E3Docker 2.0

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

E3L057110

Internal ID: BDB057110

Activity data available Local docking-ready structure

Dock with Q14145

Structure

/e3_file/ligand_db/generated/BDB057110/BDB057110.sdf

Basic Properties

Compound ID

E3L057110

Internal ID

BDB057110

Molecular formula

C31H47N9O17S2

Molecular weight

881.897000

Exact mass

881.253133

XLogP

-6.3311

TPSA

442.2400

HBA / HBD

16 / 14

Rotatable bonds

Heavy atoms / rings

59 / 1

Activity summary

Ki unknown 275.00000000 nM
1 activity record(s) imported

InChIKey

YVNJUSMTPJJUGG-SQDYOIKASA-N

SMILES

C[C@@H](O)[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](N)CSSC[C@@H](C(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC1=O

Aliases

BDBM50462208 (preferred) H-Cys(1)-Asp-Glu-Glu-Thr-Gly-Glu-Cys(1)-NH2 (source_name) BDBM50462208 (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:BDBM50462208	medium ; target=Kelch-like ECH-associated protein 1

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50462208	Open	-	10.1016/j.bmcl.2018.03.003 PMID: 29534931
PubChem	CID145982583	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	C[C@@H](O)[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](N)CSSC[C@@H](C(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC1=O	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB057110/BDB057110.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB057110/BDB057110.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB057110/BDB057110.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB057110/BDB057110.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB057110/BDB057110.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Kelch-like ECH-associated protein 1 Q14145 E3 ligase component	BindingDB:BDBM50462208	Ki	275 nM	Moderate	DOI: 10.1016/j.bmcl.2018.03.003 PMID: 29534931	1