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BDBM50006931

E3L043450

Internal ID: BDB043450

Activity data available Local docking-ready structure

Dock with Q14145

Structure

/e3_file/ligand_db/generated/BDB043450/BDB043450.sdf

Basic Properties

Compound ID

E3L043450

Internal ID

BDB043450

Molecular formula

C24H22N2O6S2

Molecular weight

498.582000

Exact mass

498.091928

XLogP

4.4586

TPSA

110.8000

HBA / HBD

6 / 2

Rotatable bonds

Heavy atoms / rings

34 / 4

Activity summary

Ki unknown 250.00000000 nM
12 activity record(s) imported

InChIKey

XLLVCULLOGKYOO-UHFFFAOYSA-N

SMILES

COc1ccc(S(=O)(=O)Nc2ccc(NS(=O)(=O)c3ccc(OC)cc3)c3ccccc23)cc1

Aliases

BDBM50006931 (preferred) N,N'-Naphthalene-1,4-Diylbis(4-Methoxybenzenesulfonamide) (source_name) BDBM50006931 (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:BDBM50006931	medium ; target=Kelch-like ECH-associated protein 1

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50006931	Open	-	10.1021/acs.jmedchem.9b00723; 10.1016/j.ejmech.2015.08.049; 10.1016/j.bmcl.2017.10.008; 10.1016/j.bmc.2013.04.019; 10.7270/Q2T157QM; 10.1021/jm5000529; 10.1021/acs.jmedchem.8b01133; 10.1016/j.bmcl.2019.126852 PMID: 31411465; 26363505; 29037947; 23647822; 35549469; 24512214; 30122040; 31898999
PubChem	CID1073725	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	COc1ccc(S(=O)(=O)Nc2ccc(NS(=O)(=O)c3ccc(OC)cc3)c3ccccc23)cc1	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB043450/BDB043450.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB043450/BDB043450.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB043450/BDB043450.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB043450/BDB043450.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB043450/BDB043450.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Kelch-like ECH-associated protein 1 Q14145 E3 ligase component	BindingDB:BDBM50006931	IC50	1600 nM	Low	DOI: 10.1016/j.bmcl.2017.10.008 PMID: 29037947	1
Kelch-like ECH-associated protein 1 Q14145 E3 ligase component	BindingDB:BDBM50006931	IC50	940 nM	Moderate	DOI: 10.7270/Q2T157QM PMID: 35549469	1
Kelch-like ECH-associated protein 1 Q14145 E3 ligase component	BindingDB:BDBM50006931	IC50	1700 nM	Low	DOI: 10.1016/j.ejmech.2015.08.049 PMID: 26363505	1
Kelch-like ECH-associated protein 1 Q14145 E3 ligase component	BindingDB:BDBM50006931	IC50	2700 nM	Low	DOI: 10.1016/j.bmc.2013.04.019 PMID: 23647822	1
Kelch-like ECH-associated protein 1 Q14145 E3 ligase component	BindingDB:BDBM50006931	EC50	1460 nM	Low	DOI: 10.1021/jm5000529 PMID: 24512214	1
Kelch-like ECH-associated protein 1 Q14145 E3 ligase component	BindingDB:BDBM50006931	EC50	5800 nM	Low	DOI: 10.1021/acs.jmedchem.9b00723 PMID: 31411465	1
Kelch-like ECH-associated protein 1 Q14145 E3 ligase component	BindingDB:BDBM50006931	Kd	1700 nM	Low	DOI: 10.7270/Q2T157QM PMID: 35549469	1
Kelch-like ECH-associated protein 1 Q14145 E3 ligase component	BindingDB:BDBM50006931	Kd	500 nM	Moderate	DOI: 10.1016/j.bmcl.2019.126852 PMID: 31898999	1
Kelch-like ECH-associated protein 1 Q14145 E3 ligase component	BindingDB:BDBM50006931	Kd	1700 nM	Low	DOI: 10.1021/acs.jmedchem.8b01133 PMID: 30122040	1
Kelch-like ECH-associated protein 1 Q14145 E3 ligase component	BindingDB:BDBM50006931	Kd	1690 nM	Low	DOI: 10.1021/jm5000529 PMID: 24512214	1
Kelch-like ECH-associated protein 1 Q14145 E3 ligase component	BindingDB:BDBM50006931	Kd	370 nM	Moderate	DOI: 10.1021/acs.jmedchem.9b00723 PMID: 31411465	1
Kelch-like ECH-associated protein 1 Q14145 E3 ligase component	BindingDB:BDBM50006931	Ki	250 nM	Moderate	DOI: 10.1021/acs.jmedchem.9b00723 PMID: 31411465	1