E3Docker 2.0

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cyclo[Asp-Glu-Glu-Thr-Gly-Glu-Phe-Leu-Leu]

E3L064799

Internal ID: BDB064799

Activity data available Local docking-ready structure

Dock with Q14145

Structure

/e3_file/ligand_db/generated/BDB064799/BDB064799.sdf

Basic Properties

Compound ID

E3L064799

Internal ID

BDB064799

Molecular formula

C46H67N9O18

Molecular weight

1034.087000

Exact mass

1033.460406

XLogP

-3.2206

TPSA

431.3300

HBA / HBD

14 / 14

Rotatable bonds

Heavy atoms / rings

73 / 2

Activity summary

Kd unknown 2213.00000000 nM
1 activity record(s) imported

InChIKey

NBLUIAKJGNXDTF-RPSZKARGSA-N

SMILES

CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)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)NC(=O)[C@H](CC(C)C)NC1=O

Aliases

BDBM50639193 (preferred) cyclo[Asp-Glu-Glu-Thr-Gly-Glu-Phe-Leu-Leu] (source_name) BDBM50639193 (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:BDBM50639193	medium ; target=Kelch-like ECH-associated protein 1

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50639193	Open	-	10.7270/Q2PK0MSF PMID: 38485922
PubChem	CID177376395	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](Cc2ccccc2)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)NC(=O)[C@H](CC(C)C)NC1=O	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB064799/BDB064799.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB064799/BDB064799.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB064799/BDB064799.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB064799/BDB064799.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB064799/BDB064799.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Kelch-like ECH-associated protein 1 Q14145 E3 ligase component	BindingDB:BDBM50639193	Kd	2213 nM	Low	DOI: 10.7270/Q2PK0MSF PMID: 38485922	1