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BDBM50109368

E3L045937

Internal ID: BDB045937

Activity data available Local docking-ready structure

Dock with Q14145

Structure

/e3_file/ligand_db/generated/BDB045937/BDB045937.sdf

Basic Properties

Compound ID

E3L045937

Internal ID

BDB045937

Molecular formula

C30H28N4O10S2

Molecular weight

668.706000

Exact mass

668.124685

XLogP

3.3164

TPSA

207.5600

HBA / HBD

8 / 4

Rotatable bonds

Heavy atoms / rings

46 / 4

Activity summary

IC50 unknown 14.00000000 nM
3 activity record(s) imported

InChIKey

JJOFXZVJJGEQCK-UHFFFAOYSA-N

SMILES

CC(=O)Nc1ccc(S(=O)(=O)N(CC(=O)O)c2ccc(N(CC(=O)O)S(=O)(=O)c3ccc(NC(C)=O)cc3)c3ccccc23)cc1

Aliases

BDBM50109368 (preferred) 2-[(4-Acetamidophenyl)sulfonyl-[4-[(4-acetamidophenyl)sulfonyl-(carboxymethyl)amino]naphthalen-1-yl]amino]acetic acid (source_name) BDBM50109368 (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:BDBM50109368	medium ; target=Kelch-like ECH-associated protein 1

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50109368	Open	-	10.1021/acs.jmedchem.0c01116; 10.7270/Q2T157QM PMID: 32902980; 35549469
PubChem	CID122184781	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	CC(=O)Nc1ccc(S(=O)(=O)N(CC(=O)O)c2ccc(N(CC(=O)O)S(=O)(=O)c3ccc(NC(C)=O)cc3)c3ccccc23)cc1	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB045937/BDB045937.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB045937/BDB045937.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB045937/BDB045937.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB045937/BDB045937.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB045937/BDB045937.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Kelch-like ECH-associated protein 1 Q14145 E3 ligase component	BindingDB:BDBM50109368	IC50	14 nM	High	DOI: 10.7270/Q2T157QM PMID: 35549469	1
Kelch-like ECH-associated protein 1 Q14145 E3 ligase component	BindingDB:BDBM50109368	IC50	14 nM	High	DOI: 10.1021/acs.jmedchem.0c01116 PMID: 32902980	1
Kelch-like ECH-associated protein 1 Q14145 E3 ligase component	BindingDB:BDBM50109368	Kd	40 nM	High	DOI: 10.7270/Q2T157QM PMID: 35549469	1