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H-Lys(1)-Leu-Asp-Glu-Glu-Thr-Gly-Glu-Glu(1)-NH2

E3L064809

Internal ID: BDB064809

Activity data available Local docking-ready structure

Dock with Q14145

Structure

/e3_file/ligand_db/generated/BDB064809/BDB064809.sdf

Basic Properties

Compound ID

E3L064809

Internal ID

BDB064809

Molecular formula

C42H67N11O19

Molecular weight

1030.056000

Exact mass

1029.461469

XLogP

-6.1149

TPSA

500.4400

HBA / HBD

16 / 16

Rotatable bonds

Heavy atoms / rings

72 / 1

Activity summary

Kd unknown 229.00000000 nM
1 activity record(s) imported

InChIKey

DDAKHSPNQQCYHZ-LHAREUDBSA-N

SMILES

CC(C)C[C@@H]1NC(=O)[C@@H](N)CCCCNC(=O)CC[C@@H](C(N)=O)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](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC1=O

Aliases

BDBM50639203 (preferred) H-Lys(1)-Leu-Asp-Glu-Glu-Thr-Gly-Glu-Glu(1)-NH2 (source_name) BDBM50639203 (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:BDBM50639203	medium ; target=Kelch-like ECH-associated protein 1

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50639203	Open	-	10.7270/Q2PK0MSF PMID: 38485922
PubChem	CID177376404	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](N)CCCCNC(=O)CC[C@@H](C(N)=O)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](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC1=O	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB064809/BDB064809.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB064809/BDB064809.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB064809/BDB064809.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB064809/BDB064809.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB064809/BDB064809.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Kelch-like ECH-associated protein 1 Q14145 E3 ligase component	BindingDB:BDBM50639203	Kd	229 nM	Moderate	DOI: 10.7270/Q2PK0MSF PMID: 38485922	1