E3Docker 2.0

isoquinoline 17 [PMID: 30122040]

E3L026598

Internal ID: BDB026598

Activity data available Local docking-ready structure

Dock with Q14145

Structure

/e3_file/ligand_db/generated/BDB026598/BDB026598.sdf

Basic Properties

Compound ID

E3L026598

Internal ID

BDB026598

Molecular formula

C27H25N3O10S2

Molecular weight

615.642000

Exact mass

615.098136

XLogP

2.8118

TPSA

180.7100

HBA / HBD

9 / 2

Rotatable bonds

Heavy atoms / rings

42 / 4

Activity summary

IC50 unknown 60.00000000 nM
6 activity record(s) imported

InChIKey

SDNGUWKKARNBMG-UHFFFAOYSA-N

SMILES

COc1ccc(S(=O)(=O)N(CC(=O)O)c2cnc(N(CC(=O)O)S(=O)(=O)c3ccc(OC)cc3)c3ccccc23)cc1

Aliases

BDBM561983 (preferred) isoquinoline 17 [PMID: 30122040] (source_name) BDBM561983 (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:BDBM561983	medium ; target=Kelch-like ECH-associated protein 1

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM561983	Open	-	10.1021/acs.jmedchem.0c01116; 10.7270/Q2T157QM; 10.7270/Q2NV9PCR; 10.1021/acs.jmedchem.8b01133; 10.7270/Q23J3H63 PMID: 32902980; 35549469; 36263945; 30122040
PubChem	CID134813907	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)c2cnc(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/BDB026598/BDB026598.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB026598/BDB026598.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB026598/BDB026598.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB026598/BDB026598.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB026598/BDB026598.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Kelch-like ECH-associated protein 1 Q14145 E3 ligase component	BindingDB:BDBM561983	IC50	63 nM	High	DOI: 10.7270/Q23J3H63	1
Kelch-like ECH-associated protein 1 Q14145 E3 ligase component	BindingDB:BDBM561983	IC50	60 nM	High	DOI: 10.1021/acs.jmedchem.0c01116 PMID: 32902980	1
Kelch-like ECH-associated protein 1 Q14145 E3 ligase component	BindingDB:BDBM561983	IC50	60 nM	High	DOI: 10.7270/Q2T157QM PMID: 35549469	1
Kelch-like ECH-associated protein 1 Q14145 E3 ligase component	BindingDB:BDBM561983	IC50	60 nM	High	DOI: 10.7270/Q2NV9PCR PMID: 36263945	1
Kelch-like ECH-associated protein 1 Q14145 E3 ligase component	BindingDB:BDBM561983	Kd	102 nM	Moderate	DOI: 10.1021/acs.jmedchem.8b01133 PMID: 30122040	1
Kelch-like ECH-associated protein 1 Q14145 E3 ligase component	BindingDB:BDBM561983	Kd	102 nM	Moderate	DOI: 10.7270/Q2T157QM PMID: 35549469	1