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

E3L064818

Internal ID: BDB064818

Activity data available Local docking-ready structure

Dock with Q14145

Structure

/e3_file/ligand_db/generated/BDB064818/BDB064818.sdf

Basic Properties

Compound ID

E3L064818

Internal ID

BDB064818

Molecular formula

C46H69N11O15

Molecular weight

1016.120000

Exact mass

1015.497461

XLogP

-4.0956

TPSA

417.0500

HBA / HBD

14 / 13

Rotatable bonds

Heavy atoms / rings

72 / 3

Activity summary

Kd > 10000.00000000 nM
1 activity record(s) imported

InChIKey

STMYBFPIMPHDKC-NEIDLHSQSA-N

SMILES

CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CC[C@@H]1NC(=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](N)CCCCNC1=O)C(N)=O

Aliases

BDBM50639212 (preferred) H-Lys(1)-Asp-Pro-Glu-Thr-Gly-gGlu(1)-Phe-Leu-NH2 (source_name) BDBM50639212 (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:BDBM50639212	medium ; target=Kelch-like ECH-associated protein 1

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50639212	Open	-	10.7270/Q2PK0MSF PMID: 38485922
PubChem	CID177376413	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](Cc1ccccc1)NC(=O)CC[C@@H]1NC(=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](N)CCCCNC1=O)C(N)=O	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB064818/BDB064818.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB064818/BDB064818.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB064818/BDB064818.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB064818/BDB064818.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB064818/BDB064818.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Kelch-like ECH-associated protein 1 Q14145 E3 ligase component	BindingDB:BDBM50639212	Kd	>10000 nM	Low	DOI: 10.7270/Q2PK0MSF PMID: 38485922	1