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BDBM50076479

E3L045379

Internal ID: BDB045379

Activity data available Local docking-ready structure

Dock with Q14145

Structure

/e3_file/ligand_db/generated/BDB045379/BDB045379.sdf

Basic Properties

Compound ID

E3L045379

Internal ID

BDB045379

Molecular formula

C21H20N4O3S2

Molecular weight

440.550000

Exact mass

440.097683

XLogP

4.7389

TPSA

107.9700

HBA / HBD

6 / 3

Rotatable bonds

Heavy atoms / rings

30 / 4

Activity summary

Kd unknown 2900.00000000 nM
8 activity record(s) imported

InChIKey

MFEOAVQPFYZKIH-UHFFFAOYSA-N

SMILES

CC(C)c1ccc(S(=O)(=O)Nc2cc(Sc3nc[nH]n3)c(O)c3ccccc23)cc1

Aliases

BDBM50076479 (preferred) N-[4-hydroxy-3-(1H-1,2,4-triazol-5-ylsulfanyl)naphthalen-1-yl]-4-propan-2-ylbenzenesulfonamide (source_name) BDBM50076479 (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:BDBM50076479	medium ; target=Kelch-like ECH-associated protein 1

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50076479	Open	-	10.1021/acs.jmedchem.9b00723; 10.7270/Q2T157QM; 10.7270/Q2F193RH; 10.7270/Q2B85DBT PMID: 31411465; 35549469; 35462166; 32668381
PubChem	CID2133805	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	CC(C)c1ccc(S(=O)(=O)Nc2cc(Sc3nc[nH]n3)c(O)c3ccccc23)cc1	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB045379/BDB045379.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB045379/BDB045379.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB045379/BDB045379.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB045379/BDB045379.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB045379/BDB045379.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Kelch-like ECH-associated protein 1 Q14145 E3 ligase component	BindingDB:BDBM50076479	IC50	2900 nM	Low	DOI: 10.7270/Q2T157QM PMID: 35549469	1
Kelch-like ECH-associated protein 1 Q14145 E3 ligase component	BindingDB:BDBM50076479	IC50	100000 nM	Low	DOI: 10.1021/acs.jmedchem.9b00723 PMID: 31411465	2 source records
Kelch-like ECH-associated protein 1 Q14145 E3 ligase component	BindingDB:BDBM50076479	Kd	3600 nM	Low	DOI: 10.7270/Q2B85DBT PMID: 32668381	1
Kelch-like ECH-associated protein 1 Q14145 E3 ligase component	BindingDB:BDBM50076479	Kd	2900 nM	Low	DOI: 10.7270/Q2B85DBT PMID: 32668381	1
Kelch-like ECH-associated protein 1 Q14145 E3 ligase component	BindingDB:BDBM50076479	Kd	2900 nM	Low	DOI: 10.7270/Q2F193RH PMID: 35462166	1
Kelch-like ECH-associated protein 1 Q14145 E3 ligase component	BindingDB:BDBM50076479	Kd	>500000 nM	Low	DOI: 10.1021/acs.jmedchem.9b00723 PMID: 31411465	1
Kelch-like ECH-associated protein 1 Q14145 E3 ligase component	BindingDB:BDBM50076479	Ki	71000 nM	Low	DOI: 10.1021/acs.jmedchem.9b00723 PMID: 31411465	1