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BDBM50626731

E3L063730

Internal ID: BDB063730

Activity data available Local docking-ready structure

Dock with Q14145

Structure

/e3_file/ligand_db/generated/BDB063730/BDB063730.sdf

Basic Properties

Compound ID

E3L063730

Internal ID

BDB063730

Molecular formula

C35H37N3O12S2

Molecular weight

755.824000

Exact mass

755.181866

XLogP

3.2082

TPSA

197.3600

HBA / HBD

10 / 2

Rotatable bonds

Heavy atoms / rings

52 / 5

Activity summary

Ki unknown 2.00000000 nM
3 activity record(s) imported

InChIKey

JNAMGNWTFMLHQC-UHFFFAOYSA-N

SMILES

COc1ccc(S(=O)(=O)N(CC(=O)O)c2cc(CCC(=O)N3CCOCC3)c(N(CC(=O)O)S(=O)(=O)c3ccc(OC)cc3)c3ccccc23)cc1

Aliases

BDBM50626731 (preferred) 2-[[4-[Carboxymethyl-(4-methoxyphenyl)sulfonylamino]-3-(3-morpholin-4-yl-3-oxopropyl)naphthalen-1-yl]-(4-methoxyphenyl)sulfonylamino]acetic acid (source_name) BDBM50626731 (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:BDBM50626731	medium ; target=Kelch-like ECH-associated protein 1

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50626731	Open	-	10.1016/j.ejmech.2023.115302 PMID: 36989811
PubChem	CID154653255	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)c2cc(CCC(=O)N3CCOCC3)c(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/BDB063730/BDB063730.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB063730/BDB063730.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB063730/BDB063730.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB063730/BDB063730.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB063730/BDB063730.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Kelch-like ECH-associated protein 1 Q14145 E3 ligase component	BindingDB:BDBM50626731	IC50	87 nM	High	DOI: 10.1016/j.ejmech.2023.115302 PMID: 36989811	1
Kelch-like ECH-associated protein 1 Q14145 E3 ligase component	BindingDB:BDBM50626731	IC50	6.9 nM	Very high	DOI: 10.1016/j.ejmech.2023.115302 PMID: 36989811	1
Kelch-like ECH-associated protein 1 Q14145 E3 ligase component	BindingDB:BDBM50626731	Ki	2 nM	Very high	DOI: 10.1016/j.ejmech.2023.115302 PMID: 36989811	1