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Ac-Leu-Asp-Glu-Phe(3,4-diOMe)-Thr-Gly-Glu-Phe-Leu-NH2

E3L060228

Internal ID: BDB060228

Activity data available Local docking-ready structure

Dock with Q14145

Structure

/e3_file/ligand_db/generated/BDB060228/BDB060228.sdf

Basic Properties

Compound ID

E3L060228

Internal ID

BDB060228

Molecular formula

C54H78N10O19

Molecular weight

1171.269000

Exact mass

1170.544470

XLogP

-2.3339

TPSA

455.5800

HBA / HBD

16 / 14

Rotatable bonds

Heavy atoms / rings

83 / 2

Activity summary

IC50 unknown 27052.00000000 nM
1 activity record(s) imported

InChIKey

FIYITNDKSBNBHY-BHPBEYFWSA-N

SMILES

COc1ccc(C[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(C)=O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CC(C)C)C(N)=O)[C@@H](C)O)cc1OC

Aliases

BDBM50547521 (preferred) Ac-Leu-Asp-Glu-Phe(3,4-diOMe)-Thr-Gly-Glu-Phe-Leu-NH2 (source_name) BDBM50547521 (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:BDBM50547521	medium ; target=Kelch-like ECH-associated protein 1

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50547521	Open	-	10.1016/j.bmc.2020.115738 PMID: 33065433
PubChem	CID162649256	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	COc1ccc(C[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(C)=O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CC(C)C)C(N)=O)[C@@H](C)O)cc1OC	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB060228/BDB060228.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB060228/BDB060228.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB060228/BDB060228.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB060228/BDB060228.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB060228/BDB060228.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Kelch-like ECH-associated protein 1 Q14145 E3 ligase component	BindingDB:BDBM50547521	IC50	27052 nM	Low	DOI: 10.1016/j.bmc.2020.115738 PMID: 33065433	1