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BDBM50626730

E3L063729

Internal ID: BDB063729

Activity data available Local docking-ready structure

Dock with Q14145

Structure

/e3_file/ligand_db/generated/BDB063729/BDB063729.sdf

Basic Properties

Compound ID

E3L063729

Internal ID

BDB063729

Molecular formula

C34H37N3O11S2

Molecular weight

727.814000

Exact mass

727.186951

XLogP

3.8740

TPSA

196.9200

HBA / HBD

9 / 3

Rotatable bonds

Heavy atoms / rings

50 / 4

Activity summary

Ki unknown 4.60000000 nM
3 activity record(s) imported

InChIKey

PJEFMHSQDYYADJ-UHFFFAOYSA-N

SMILES

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

Aliases

BDBM50626730 (preferred) 2-[[4-[Carboxymethyl-(4-methoxyphenyl)sulfonylamino]-3-[3-oxo-3-(propan-2-ylamino)propyl]naphthalen-1-yl]-(4-methoxyphenyl)sulfonylamino]acetic acid (source_name) BDBM50626730 (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:BDBM50626730	medium ; target=Kelch-like ECH-associated protein 1

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50626730	Open	-	10.1016/j.ejmech.2023.115302 PMID: 36989811
PubChem	CID154653241	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)NC(C)C)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/BDB063729/BDB063729.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB063729/BDB063729.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB063729/BDB063729.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB063729/BDB063729.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB063729/BDB063729.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Kelch-like ECH-associated protein 1 Q14145 E3 ligase component	BindingDB:BDBM50626730	IC50	13 nM	High	DOI: 10.1016/j.ejmech.2023.115302 PMID: 36989811	1
Kelch-like ECH-associated protein 1 Q14145 E3 ligase component	BindingDB:BDBM50626730	IC50	102 nM	Moderate	DOI: 10.1016/j.ejmech.2023.115302 PMID: 36989811	1
Kelch-like ECH-associated protein 1 Q14145 E3 ligase component	BindingDB:BDBM50626730	Ki	4.6 nM	Very high	DOI: 10.1016/j.ejmech.2023.115302 PMID: 36989811	1