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Ac-Gly-Gln-Leu-Asp-Pro-Glu-Thr-Gly-Glu-Phe-Leu-OH

E3L050979

Internal ID: BDB050979

Activity data available Local docking-ready structure

Dock with Q14145

Structure

/e3_file/ligand_db/generated/BDB050979/BDB050979.sdf

Basic Properties

Compound ID

E3L050979

Internal ID

BDB050979

Molecular formula

C55H82N12O21

Molecular weight

1247.324000

Exact mass

1246.571748

XLogP

-4.6218

TPSA

523.8300

HBA / HBD

17 / 16

Rotatable bonds

Heavy atoms / rings

88 / 2

Activity summary

Kd unknown 21.00000000 nM
3 activity record(s) imported

InChIKey

LMBTUDWAYBYLFI-FHEDRCCMSA-N

SMILES

CC(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)O)[C@@H](C)O

Aliases

BDBM50283796 (preferred) Ac-Gly-Gln-Leu-Asp-Pro-Glu-Thr-Gly-Glu-Phe-Leu-OH (source_name) BDBM50283796 (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:BDBM50283796	medium ; target=Kelch-like ECH-associated protein 1

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50283796	Open	-	10.1016/j.ejmech.2017.10.052 PMID: 29117896
PubChem	CID145950199	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Reference	CC(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)O)[C@@H](C)O	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB050979/BDB050979.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB050979/BDB050979.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB050979/BDB050979.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB050979/BDB050979.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB050979/BDB050979.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Kelch-like ECH-associated protein 1 Q14145 E3 ligase component	BindingDB:BDBM50283796	IC50	63 nM	High	DOI: 10.1016/j.ejmech.2017.10.052 PMID: 29117896	1
Kelch-like ECH-associated protein 1 Q14145 E3 ligase component	BindingDB:BDBM50283796	Kd	21 nM	High	DOI: 10.1016/j.ejmech.2017.10.052 PMID: 29117896	1
Kelch-like ECH-associated protein 1 Q14145 E3 ligase component	BindingDB:BDBM50283796	Kd	87 nM	High	DOI: 10.1016/j.ejmech.2017.10.052 PMID: 29117896	1