E3Docker 2.0

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Ac-LDEETGEFL-OH

E3L017545

Internal ID: BDB017545

Activity data available Local docking-ready structure

Dock with Q14145

Structure

/e3_file/ligand_db/generated/BDB017545/BDB017545.sdf

Basic Properties

Compound ID

E3L017545

Internal ID

BDB017545

Molecular formula

C48H71N9O20

Molecular weight

1094.139000

Exact mass

1093.481536

XLogP

-3.1297

TPSA

468.6300

HBA / HBD

15 / 15

Rotatable bonds

Heavy atoms / rings

77 / 1

Activity summary

Kd unknown 23.00000000 nM
5 activity record(s) imported

InChIKey

GAFLTUQDNVDCCP-PRDVVYQQSA-N

SMILES

CC(=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(=O)O)[C@@H](C)O

Aliases

BDBM415709 (preferred) Ac-LDEETGEFL-OH (source_name) BDBM415709 (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:BDBM415709	medium ; target=Kelch-like ECH-associated protein 1

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM415709	Open	-	10.1021/acs.jmedchem.9b00723; 10.7270/Q25D8V7T PMID: 31411465
PubChem	CID154584187	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	CC(=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(=O)O)[C@@H](C)O	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB017545/BDB017545.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB017545/BDB017545.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB017545/BDB017545.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB017545/BDB017545.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB017545/BDB017545.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Kelch-like ECH-associated protein 1 Q14145 E3 ligase component	BindingDB:BDBM415709	IC50	330 nM	Moderate	DOI: 10.7270/Q25D8V7T	1
Kelch-like ECH-associated protein 1 Q14145 E3 ligase component	BindingDB:BDBM415709	EC50	13000 nM	Low	DOI: 10.1021/acs.jmedchem.9b00723 PMID: 31411465	1
Kelch-like ECH-associated protein 1 Q14145 E3 ligase component	BindingDB:BDBM415709	Kd	23 nM	High	DOI: 10.1021/acs.jmedchem.9b00723 PMID: 31411465	1
Kelch-like ECH-associated protein 1 Q14145 E3 ligase component	BindingDB:BDBM415709	Ki	50 nM	High	DOI: 10.1021/acs.jmedchem.9b00723 PMID: 31411465	1
Kelch-like ECH-associated protein 1 Q14145 E3 ligase component	BindingDB:BDBM415709	Ki	51 nM	High	DOI: 10.1021/acs.jmedchem.9b00723 PMID: 31411465	1