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Ac-Arg-Arg-Leu-Asp-Glu-Glu-Thr-Gly-Glu-Phe-Leu-NH2

E3L064793

Internal ID: BDB064793

Activity data available Local docking-ready structure

Dock with Q14145

Structure

/e3_file/ligand_db/generated/BDB064793/BDB064793.sdf

Basic Properties

Compound ID

E3L064793

Internal ID

BDB064793

Molecular formula

C60H96N18O21

Molecular weight

1405.533000

Exact mass

1404.699742

XLogP

-6.2329

TPSA

656.4200

HBA / HBD

19 / 23

Rotatable bonds

Heavy atoms / rings

99 / 1

Activity summary

Kd unknown 235.00000000 nM
1 activity record(s) imported

InChIKey

VXLQIMPKWQSPJY-CIKCIIPVSA-N

SMILES

CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=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(N)=O)[C@@H](C)O

Aliases

BDBM50639187 (preferred) Ac-Arg-Arg-Leu-Asp-Glu-Glu-Thr-Gly-Glu-Phe-Leu-NH2 (source_name) BDBM50639187 (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:BDBM50639187	medium ; target=Kelch-like ECH-associated protein 1

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50639187	Open	-	10.7270/Q2PK0MSF PMID: 38485922
PubChem	CID177376389	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Reference	CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=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(N)=O)[C@@H](C)O	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB064793/BDB064793.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB064793/BDB064793.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB064793/BDB064793.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB064793/BDB064793.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB064793/BDB064793.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Kelch-like ECH-associated protein 1 Q14145 E3 ligase component	BindingDB:BDBM50639187	Kd	235 nM	Moderate	DOI: 10.7270/Q2PK0MSF PMID: 38485922	1