E3Docker 2.0

BDBM50547543

E3L060250

Internal ID: BDB060250

Activity data available Local docking-ready structure

Dock with Q14145

Structure

/e3_file/ligand_db/generated/BDB060250/BDB060250.sdf

Basic Properties

Compound ID

E3L060250

Internal ID

BDB060250

Molecular formula

C27H38FN7O14

Molecular weight

703.634000

Exact mass

703.246077

XLogP

-5.3043

TPSA

327.0400

HBA / HBD

11 / 10

Rotatable bonds

Heavy atoms / rings

49 / 2

Activity summary

IC50 unknown 486.00000000 nM
1 activity record(s) imported

InChIKey

JFIGJVPPVXCCFS-RTCSFYESSA-N

SMILES

C[C@@H](O)[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2C[C@H](F)CN2C(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)CNC1=O

Aliases

BDBM50547543 (preferred) BDBM50547543 (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:BDBM50547543	medium ; target=Kelch-like ECH-associated protein 1

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50547543	Open	-	10.1016/j.bmc.2020.115738 PMID: 33065433

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	C[C@@H](O)[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2C[C@H](F)CN2C(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)CNC1=O	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB060250/BDB060250.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB060250/BDB060250.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB060250/BDB060250.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB060250/BDB060250.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB060250/BDB060250.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Kelch-like ECH-associated protein 1 Q14145 E3 ligase component	BindingDB:BDBM50547543	IC50	486 nM	Moderate	DOI: 10.1016/j.bmc.2020.115738 PMID: 33065433	1