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BDBM50262955

E3L050233

Internal ID: BDB050233

Activity data available Local docking-ready structure

Dock with Q14145

Structure

/e3_file/ligand_db/generated/BDB050233/BDB050233.sdf

Basic Properties

Compound ID

E3L050233

Internal ID

BDB050233

Molecular formula

C30H29N3O8S2

Molecular weight

623.709000

Exact mass

623.139607

XLogP

5.0571

TPSA

153.0300

HBA / HBD

8 / 3

Rotatable bonds

Heavy atoms / rings

43 / 5

Activity summary

Ki unknown 2.10000000 nM
5 activity record(s) imported

InChIKey

KBWJOQJHXVYEPI-UHFFFAOYSA-N

SMILES

CCOc1ccc(S(=O)(=O)Nc2cc3c(C(=O)NO)c(C)n(S(=O)(=O)c4ccc(OCC)cc4)c3c3ccccc23)cc1

Aliases

BDBM50262955 (preferred) 1-(4-ethoxyphenyl)sulfonyl-5-[(4-ethoxyphenyl)sulfonylamino]-N-hydroxy-2-methylbenzo[g]indole-3-carboxamide (source_name) BDBM50262955 (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:BDBM50262955	medium ; target=Kelch-like ECH-associated protein 1

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50262955	Open	-	10.1021/acs.jmedchem.9b00723; 10.1016/j.bmcl.2017.10.008 PMID: 31411465; 29037947
PubChem	CID137650952	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	CCOc1ccc(S(=O)(=O)Nc2cc3c(C(=O)NO)c(C)n(S(=O)(=O)c4ccc(OCC)cc4)c3c3ccccc23)cc1	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB050233/BDB050233.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB050233/BDB050233.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB050233/BDB050233.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB050233/BDB050233.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB050233/BDB050233.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Kelch-like ECH-associated protein 1 Q14145 E3 ligase component	BindingDB:BDBM50262955	IC50	200 nM	Moderate	DOI: 10.1016/j.bmcl.2017.10.008 PMID: 29037947	1
Kelch-like ECH-associated protein 1 Q14145 E3 ligase component	BindingDB:BDBM50262955	EC50	7200 nM	Low	DOI: 10.1021/acs.jmedchem.9b00723 PMID: 31411465	1
Kelch-like ECH-associated protein 1 Q14145 E3 ligase component	BindingDB:BDBM50262955	Kd	26 nM	High	DOI: 10.1021/acs.jmedchem.9b00723 PMID: 31411465	1
Kelch-like ECH-associated protein 1 Q14145 E3 ligase component	BindingDB:BDBM50262955	Kd	4.4 nM	Very high	DOI: 10.1021/acs.jmedchem.9b00723 PMID: 31411465	1
Kelch-like ECH-associated protein 1 Q14145 E3 ligase component	BindingDB:BDBM50262955	Ki	2.1 nM	Very high	DOI: 10.1021/acs.jmedchem.9b00723 PMID: 31411465	1