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BDBM50006932

E3L043451

Internal ID: BDB043451

Activity data available Local docking-ready structure

Dock with Q14145

Structure

/e3_file/ligand_db/generated/BDB043451/BDB043451.sdf

Basic Properties

Compound ID

E3L043451

Internal ID

BDB043451

Molecular formula

C28H26N2O10S2

Molecular weight

614.654000

Exact mass

614.102887

XLogP

3.4168

TPSA

167.8200

HBA / HBD

8 / 2

Rotatable bonds

Heavy atoms / rings

42 / 4

Activity summary

Ki unknown 2.30000000 nM
21 activity record(s) imported

InChIKey

KWSIQJUNYMMCTB-UHFFFAOYSA-N

SMILES

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

Aliases

BDBM50006932 (preferred) 2-[[4-[Carboxymethyl-(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]-(4-methoxyphenyl)sulfonylamino]acetic acid (source_name) BDBM50006932 (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:BDBM50006932	medium ; target=Kelch-like ECH-associated protein 1

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50006932	Open	-	10.1021/acs.jmedchem.9b00723; 10.1016/j.ejmech.2023.115302; 10.1016/j.ejmech.2015.08.049; 10.1016/j.bmcl.2017.10.008; 10.7270/Q28056T7; 10.1016/j.bmc.2020.115343; 10.1021/acs.jmedchem.0c01116; 10.7270/Q2F193RH; 10.7270/Q2T157QM; 10.7270/Q2B85DBT; 10.1021/jm5000529; 10.1021/acs.jmedchem.8b01133 PMID: 31411465; 36989811; 26363505; 29037947; 36490325; 32046917; 32902980; 35462166; 35549469; 32668381; 24512214; 30122040
PubChem	CID73330369	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	COc1ccc(S(=O)(=O)N(CC(=O)O)c2ccc(N(CC(=O)O)S(=O)(=O)c3ccc(OC)cc3)c3ccccc23)cc1	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB043451/BDB043451.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB043451/BDB043451.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB043451/BDB043451.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB043451/BDB043451.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB043451/BDB043451.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Kelch-like ECH-associated protein 1 Q14145 E3 ligase component	BindingDB:BDBM50006932	IC50	29 nM	High	DOI: 10.7270/Q2T157QM PMID: 35549469	1
Kelch-like ECH-associated protein 1 Q14145 E3 ligase component	BindingDB:BDBM50006932	IC50	24 nM	High	DOI: 10.7270/Q28056T7 PMID: 36490325	1
Kelch-like ECH-associated protein 1 Q14145 E3 ligase component	BindingDB:BDBM50006932	IC50	20 nM	High	DOI: 10.1016/j.ejmech.2015.08.049 PMID: 26363505	1
Kelch-like ECH-associated protein 1 Q14145 E3 ligase component	BindingDB:BDBM50006932	IC50	7.5 nM	Very high	DOI: 10.1016/j.ejmech.2023.115302 PMID: 36989811	1
Kelch-like ECH-associated protein 1 Q14145 E3 ligase component	BindingDB:BDBM50006932	IC50	110 nM	Moderate	DOI: 10.1016/j.bmc.2020.115343 PMID: 32046917	1
Kelch-like ECH-associated protein 1 Q14145 E3 ligase component	BindingDB:BDBM50006932	IC50	29 nM	High	DOI: 10.1021/acs.jmedchem.0c01116 PMID: 32902980	1
Kelch-like ECH-associated protein 1 Q14145 E3 ligase component	BindingDB:BDBM50006932	IC50	29 nM	High	DOI: 10.7270/Q2F193RH PMID: 35462166	1
Kelch-like ECH-associated protein 1 Q14145 E3 ligase component	BindingDB:BDBM50006932	IC50	630 nM	Moderate	DOI: 10.7270/Q2F193RH PMID: 35462166	1
Kelch-like ECH-associated protein 1 Q14145 E3 ligase component	BindingDB:BDBM50006932	IC50	230 nM	Moderate	DOI: 10.1016/j.bmcl.2017.10.008 PMID: 29037947	1
Kelch-like ECH-associated protein 1 Q14145 E3 ligase component	BindingDB:BDBM50006932	IC50	110 nM	Moderate	DOI: 10.1016/j.ejmech.2023.115302 PMID: 36989811	1
Kelch-like ECH-associated protein 1 Q14145 E3 ligase component	BindingDB:BDBM50006932	IC50	7.7 nM	Very high	DOI: 10.7270/Q2B85DBT PMID: 32668381	1
Kelch-like ECH-associated protein 1 Q14145 E3 ligase component	BindingDB:BDBM50006932	EC50	5900 nM	Low	DOI: 10.1021/acs.jmedchem.9b00723 PMID: 31411465	1
Kelch-like ECH-associated protein 1 Q14145 E3 ligase component	BindingDB:BDBM50006932	EC50	29 nM	High	DOI: 10.1021/jm5000529 PMID: 24512214	1
Kelch-like ECH-associated protein 1 Q14145 E3 ligase component	BindingDB:BDBM50006932	Kd	320 nM	Moderate	DOI: 10.1021/acs.jmedchem.9b00723 PMID: 31411465	1
Kelch-like ECH-associated protein 1 Q14145 E3 ligase component	BindingDB:BDBM50006932	Kd	20 nM	High	DOI: 10.1021/acs.jmedchem.8b01133 PMID: 30122040	1
Kelch-like ECH-associated protein 1 Q14145 E3 ligase component	BindingDB:BDBM50006932	Kd	39 nM	High	DOI: 10.7270/Q2T157QM PMID: 35549469	1
Kelch-like ECH-associated protein 1 Q14145 E3 ligase component	BindingDB:BDBM50006932	Kd	5.2 nM	Very high	DOI: 10.7270/Q2B85DBT PMID: 32668381	1
Kelch-like ECH-associated protein 1 Q14145 E3 ligase component	BindingDB:BDBM50006932	Kd	3.6 nM	Very high	DOI: 10.1021/jm5000529 PMID: 24512214	1
Kelch-like ECH-associated protein 1 Q14145 E3 ligase component	BindingDB:BDBM50006932	Kd	20 nM	High	DOI: 10.7270/Q2T157QM PMID: 35549469	1
Kelch-like ECH-associated protein 1 Q14145 E3 ligase component	BindingDB:BDBM50006932	Ki	2.3 nM	Very high	DOI: 10.1016/j.ejmech.2023.115302 PMID: 36989811	1
Kelch-like ECH-associated protein 1 Q14145 E3 ligase component	BindingDB:BDBM50006932	Ki	6.1 nM	Very high	DOI: 10.1021/acs.jmedchem.9b00723 PMID: 31411465	1