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H-Lys-Leu-Asp-Glu-Glu-Thr-Gly-Glu-Gln-NH2

E3L064797

Internal ID: BDB064797

Activity data available Local docking-ready structure

Dock with Q14145

Structure

/e3_file/ligand_db/generated/BDB064797/BDB064797.sdf

Basic Properties

Compound ID

E3L064797

Internal ID

BDB064797

Molecular formula

C42H70N12O19

Molecular weight

1047.087000

Exact mass

1046.488018

XLogP

-6.8007

TPSA

540.4500

HBA / HBD

17 / 17

Rotatable bonds

Heavy atoms / rings

73 / 0

Activity summary

Kd unknown 334.00000000 nM
1 activity record(s) imported

InChIKey

VJHCFCQJCMAQLH-LHAREUDBSA-N

SMILES

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

Aliases

BDBM50639191 (preferred) H-Lys-Leu-Asp-Glu-Glu-Thr-Gly-Glu-Gln-NH2 (source_name) BDBM50639191 (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:BDBM50639191	medium ; target=Kelch-like ECH-associated protein 1

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50639191	Open	-	10.7270/Q2PK0MSF PMID: 38485922
PubChem	CID177376393	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	CC(C)C[C@H](NC(=O)[C@@H](N)CCCCN)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](CCC(N)=O)C(N)=O)[C@@H](C)O	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB064797/BDB064797.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB064797/BDB064797.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB064797/BDB064797.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB064797/BDB064797.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB064797/BDB064797.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Kelch-like ECH-associated protein 1 Q14145 E3 ligase component	BindingDB:BDBM50639191	Kd	334 nM	Moderate	DOI: 10.7270/Q2PK0MSF PMID: 38485922	1