E3Docker 2.0

BDBM50547118

E3L060210

Internal ID: BDB060210

Activity data available Local docking-ready structure

Dock with Q14145

Structure

/e3_file/ligand_db/generated/BDB060210/BDB060210.sdf

Basic Properties

Compound ID

E3L060210

Internal ID

BDB060210

Molecular formula

C26H26N2O5S

Molecular weight

478.570000

Exact mass

478.156243

XLogP

4.8443

TPSA

88.8400

HBA / HBD

4 / 1

Rotatable bonds

Heavy atoms / rings

34 / 4

Activity summary

IC50 unknown 101000.00000000 nM
1 activity record(s) imported

InChIKey

OCDLMMBANXRTRL-UHFFFAOYSA-N

SMILES

COc1cccc(-n2ccc3c(N(CC(=O)O)S(=O)(=O)c4c(C)cc(C)cc4C)cccc32)c1

Aliases

BDBM50547118 (preferred) 2-[[1-(3-Methoxyphenyl)indol-4-yl]-(2,4,6-trimethylphenyl)sulfonylamino]acetic acid (source_name) BDBM50547118 (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:BDBM50547118	medium ; target=Kelch-like ECH-associated protein 1

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50547118	Open	-	10.1021/acs.jmedchem.0c01116 PMID: 32902980
PubChem	CID162673766	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	COc1cccc(-n2ccc3c(N(CC(=O)O)S(=O)(=O)c4c(C)cc(C)cc4C)cccc32)c1	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB060210/BDB060210.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB060210/BDB060210.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB060210/BDB060210.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB060210/BDB060210.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB060210/BDB060210.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Kelch-like ECH-associated protein 1 Q14145 E3 ligase component	BindingDB:BDBM50547118	IC50	101000 nM	Low	DOI: 10.1021/acs.jmedchem.0c01116 PMID: 32902980	1