E3Docker 2.0

BDBM50646896

E3L065134

Internal ID: BDB065134

Activity data available Local docking-ready structure

Dock with P37231

Structure

/e3_file/ligand_db/generated/BDB065134/BDB065134.sdf

Basic Properties

Compound ID

E3L065134

Internal ID

BDB065134

Molecular formula

C28H33FO6

Molecular weight

484.564000

Exact mass

484.226117

XLogP

4.4081

TPSA

89.9000

HBA / HBD

6 / 1

Rotatable bonds

Heavy atoms / rings

35 / 4

Activity summary

IC50 unknown 1300.00000000 nM
1 activity record(s) imported

InChIKey

ZZNTUEYVPAPVEC-VUPXMHGHSA-N

SMILES

C[C@@H]1C[C@H](O)[C@@]2(COC(=O)/C=C/c3ccc(F)cc3)C(=O)CCC[C@@H]2[C@@]1(C)CCC1=CC(=O)OC1

Aliases

BDBM50646896 (preferred) BDBM50646896 (source_id)

E3 Relation

E3 UniProt	Gene / protein	Relation type	Ligand role	Direct	Functional	Docking	Source	Evidence
P37231	PPARG;NR1C3 Peroxisome proliferator-activated receptor gamma	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50646896	medium ; target=Peroxisome proliferator-activated receptor gamma

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50646896	Open	-	10.7270/Q2Z60TR5 PMID: 39185622

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	C[C@@H]1C[C@H](O)[C@@]2(COC(=O)/C=C/c3ccc(F)cc3)C(=O)CCC[C@@H]2[C@@]1(C)CCC1=CC(=O)OC1	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB065134/BDB065134.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB065134/BDB065134.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB065134/BDB065134.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB065134/BDB065134.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB065134/BDB065134.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50646896	IC50	1300 nM	Low	DOI: 10.7270/Q2Z60TR5 PMID: 39185622	1