E3Docker 2.0

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Keap1-Nrf2 probe

E3L043452

Internal ID: BDB043452

Activity data available Local docking-ready structure

Dock with Q14145

Structure

/e3_file/ligand_db/generated/BDB043452/BDB043452.sdf

Basic Properties

Compound ID

E3L043452

Internal ID

BDB043452

Molecular formula

C48H72N10O19

Molecular weight

1093.155000

Exact mass

1092.497520

XLogP

-3.7290

TPSA

474.4200

HBA / HBD

15 / 15

Rotatable bonds

Heavy atoms / rings

77 / 1

Activity summary

Kd unknown 21.00000000 nM
6 activity record(s) imported

InChIKey

UULDEJYFSBSBCA-PRDVVYQQSA-N

SMILES

CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(N)=O)[C@@H](C)O

Aliases

BDBM50006933 (preferred) Keap1-Nrf2 probe (source_name) BDBM50006933 (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:BDBM50006933	medium ; target=Kelch-like ECH-associated protein 1

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50006933	Open	-	10.1021/acs.jmedchem.6b00586; 10.1021/acsmedchemlett.9b00594; 10.1016/j.bmc.2020.115738; 10.7270/Q2PK0MSF; 10.1021/jm5000529 PMID: 27690435; 32435379; 33065433; 38485922; 24512214
PubChem	CID76333050	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(N)=O)[C@@H](C)O	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB043452/BDB043452.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB043452/BDB043452.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB043452/BDB043452.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB043452/BDB043452.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB043452/BDB043452.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Kelch-like ECH-associated protein 1 Q14145 E3 ligase component	BindingDB:BDBM50006933	IC50	193 nM	Moderate	DOI: 10.1016/j.bmc.2020.115738 PMID: 33065433	1
Kelch-like ECH-associated protein 1 Q14145 E3 ligase component	BindingDB:BDBM50006933	IC50	194 nM	Moderate	DOI: 10.1021/acs.jmedchem.6b00586 PMID: 27690435	1
Kelch-like ECH-associated protein 1 Q14145 E3 ligase component	BindingDB:BDBM50006933	IC50	200 nM	Moderate	DOI: 10.1021/acsmedchemlett.9b00594 PMID: 32435379	1
Kelch-like ECH-associated protein 1 Q14145 E3 ligase component	BindingDB:BDBM50006933	EC50	395 nM	Moderate	DOI: 10.1021/jm5000529 PMID: 24512214	1
Kelch-like ECH-associated protein 1 Q14145 E3 ligase component	BindingDB:BDBM50006933	Kd	21 nM	High	DOI: 10.1021/acs.jmedchem.6b00586 PMID: 27690435	1
Kelch-like ECH-associated protein 1 Q14145 E3 ligase component	BindingDB:BDBM50006933	Kd	172 nM	Moderate	DOI: 10.7270/Q2PK0MSF PMID: 38485922	1