E3Docker 2.0

BDBM50130549

E3L046268

Internal ID: BDB046268

Activity data available Local docking-ready structure

Dock with Q14145

Structure

/e3_file/ligand_db/generated/BDB046268/BDB046268.sdf

Basic Properties

Compound ID

E3L046268

Internal ID

BDB046268

Molecular formula

C28H28N4O8S2

Molecular weight

612.686000

Exact mass

612.134856

XLogP

2.2182

TPSA

179.4000

HBA / HBD

8 / 2

Rotatable bonds

Heavy atoms / rings

42 / 4

Activity summary

Kd unknown 44.00000000 nM
8 activity record(s) imported

InChIKey

ZUIXHSIMKQZYPV-UHFFFAOYSA-N

SMILES

COc1ccc(S(=O)(=O)N(CC(N)=O)c2ccc(N(CC(N)=O)S(=O)(=O)c3ccc(OC)cc3)c3ccccc23)cc1

Aliases

BDBM50130549 (preferred) 2,2'-(Naphthalene-1,4-Diylbis(((4-Methoxyphenyl)sulfonyl)azanediyl))diacetamide (source_name) BDBM50130549 (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:BDBM50130549	medium ; target=Kelch-like ECH-associated protein 1

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50130549	Open	-	10.1021/acs.jmedchem.9b00723; 10.1016/j.ejmech.2015.08.049; 10.7270/Q2B85DBT; 10.1021/acs.jmedchem.8b01133; 10.1016/j.bmcl.2023.129468 PMID: 31411465; 26363505; 32668381; 30122040; 37689216
PubChem	CID91885637	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	COc1ccc(S(=O)(=O)N(CC(N)=O)c2ccc(N(CC(N)=O)S(=O)(=O)c3ccc(OC)cc3)c3ccccc23)cc1	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB046268/BDB046268.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB046268/BDB046268.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB046268/BDB046268.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB046268/BDB046268.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB046268/BDB046268.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Kelch-like ECH-associated protein 1 Q14145 E3 ligase component	BindingDB:BDBM50130549	IC50	44 nM	High	DOI: 10.1016/j.ejmech.2015.08.049 PMID: 26363505	1
Kelch-like ECH-associated protein 1 Q14145 E3 ligase component	BindingDB:BDBM50130549	IC50	63 nM	High	DOI: 10.7270/Q2B85DBT PMID: 32668381	1
Kelch-like ECH-associated protein 1 Q14145 E3 ligase component	BindingDB:BDBM50130549	EC50	12000 nM	Low	DOI: 10.1021/acs.jmedchem.9b00723 PMID: 31411465	1
Kelch-like ECH-associated protein 1 Q14145 E3 ligase component	BindingDB:BDBM50130549	Kd	44 nM	High	DOI: 10.1021/acs.jmedchem.8b01133 PMID: 30122040	1
Kelch-like ECH-associated protein 1 Q14145 E3 ligase component	BindingDB:BDBM50130549	Kd	169 nM	Moderate	DOI: 10.1016/j.bmcl.2023.129468 PMID: 37689216	1
Kelch-like ECH-associated protein 1 Q14145 E3 ligase component	BindingDB:BDBM50130549	Kd	44 nM	High	DOI: 10.7270/Q2B85DBT PMID: 32668381	1
Kelch-like ECH-associated protein 1 Q14145 E3 ligase component	BindingDB:BDBM50130549	Kd	190 nM	Moderate	DOI: 10.1021/acs.jmedchem.9b00723 PMID: 31411465	1
Kelch-like ECH-associated protein 1 Q14145 E3 ligase component	BindingDB:BDBM50130549	Ki	53 nM	High	DOI: 10.1021/acs.jmedchem.9b00723 PMID: 31411465	1