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Ac-Cys(1)-Leu-Asp-Pro-Glu-Thr-Gly-Glu-Tyr-Leu-Cys(1)-OH

E3L048399

Internal ID: BDB048399

Activity data available Local docking-ready structure

Dock with Q14145

Structure

/e3_file/ligand_db/generated/BDB048399/BDB048399.sdf

Basic Properties

Compound ID

E3L048399

Internal ID

BDB048399

Molecular formula

C54H79N11O21S2

Molecular weight

1282.416000

Exact mass

1281.489341

XLogP

-3.4181

TPSA

500.9700

HBA / HBD

19 / 16

Rotatable bonds

Heavy atoms / rings

88 / 3

Activity summary

IC50 unknown 9.50000000 nM
2 activity record(s) imported

InChIKey

MYLHDKBHZSLROA-XGIYJFJNSA-N

SMILES

CC(=O)N[C@H]1CSSC[C@@H](C(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)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)NC1=O

Aliases

BDBM50200466 (preferred) Ac-Cys(1)-Leu-Asp-Pro-Glu-Thr-Gly-Glu-Tyr-Leu-Cys(1)-OH (source_name) BDBM50200466 (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:BDBM50200466	medium ; target=Kelch-like ECH-associated protein 1

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50200466	Open	-	10.1021/acs.jmedchem.6b00586 PMID: 27690435
PubChem	CID134143193	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Reference	CC(=O)N[C@H]1CSSC[C@@H](C(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)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)NC1=O	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB048399/BDB048399.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB048399/BDB048399.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB048399/BDB048399.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB048399/BDB048399.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB048399/BDB048399.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Kelch-like ECH-associated protein 1 Q14145 E3 ligase component	BindingDB:BDBM50200466	IC50	9.5 nM	Very high	DOI: 10.1021/acs.jmedchem.6b00586 PMID: 27690435	1
Kelch-like ECH-associated protein 1 Q14145 E3 ligase component	BindingDB:BDBM50200466	Kd	10 nM	Very high	DOI: 10.1021/acs.jmedchem.6b00586 PMID: 27690435	1