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cyclo[Asp-Pro-Glu-Thr-Gly-Glu-Phe-Leu-Gly-Gln-Leu]

E3L050980

Internal ID: BDB050980

Activity data available Local docking-ready structure

Dock with Q14145

Structure

/e3_file/ligand_db/generated/BDB050980/BDB050980.sdf

Basic Properties

Compound ID

E3L050980

Internal ID

BDB050980

Molecular formula

C53H78N12O19

Molecular weight

1187.272000

Exact mass

1186.550618

XLogP

-4.7127

TPSA

486.5300

HBA / HBD

16 / 15

Rotatable bonds

Heavy atoms / rings

84 / 3

Activity summary

Kd unknown 6.20000000 nM
5 activity record(s) imported

InChIKey

ZDUXQRUQCLUZNW-NRPBRGEBSA-N

SMILES

CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)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]2CCCN2C(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC1=O

Aliases

BDBM50283797 (preferred) cyclo[Asp-Pro-Glu-Thr-Gly-Glu-Phe-Leu-Gly-Gln-Leu] (source_name) BDBM50283797 (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:BDBM50283797	medium ; target=Kelch-like ECH-associated protein 1

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50283797	Open	-	10.1016/j.ejmech.2017.10.052; 10.7270/Q2B85DBT PMID: 29117896; 32668381
PubChem	CID145955302	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)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]2CCCN2C(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC1=O	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB050980/BDB050980.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB050980/BDB050980.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB050980/BDB050980.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB050980/BDB050980.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB050980/BDB050980.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Kelch-like ECH-associated protein 1 Q14145 E3 ligase component	BindingDB:BDBM50283797	IC50	18 nM	High	DOI: 10.1016/j.ejmech.2017.10.052 PMID: 29117896	1
Kelch-like ECH-associated protein 1 Q14145 E3 ligase component	BindingDB:BDBM50283797	IC50	31 nM	High	DOI: 10.7270/Q2B85DBT PMID: 32668381	1
Kelch-like ECH-associated protein 1 Q14145 E3 ligase component	BindingDB:BDBM50283797	Kd	56 nM	High	DOI: 10.7270/Q2B85DBT PMID: 32668381	1
Kelch-like ECH-associated protein 1 Q14145 E3 ligase component	BindingDB:BDBM50283797	Kd	18 nM	High	DOI: 10.1016/j.ejmech.2017.10.052 PMID: 29117896	1
Kelch-like ECH-associated protein 1 Q14145 E3 ligase component	BindingDB:BDBM50283797	Kd	6.2 nM	Very high	DOI: 10.1016/j.ejmech.2017.10.052 PMID: 29117896	1