E3Docker 2.0

Ajugamarin F4

E3L065111

Internal ID: BDB065111

Activity data available Local docking-ready structure

Dock with P37231

Structure

/e3_file/ligand_db/generated/BDB065111/BDB065111.sdf

Basic Properties

Compound ID

E3L065111

Internal ID

BDB065111

Molecular formula

C29H42O9

Molecular weight

534.646000

Exact mass

534.282883

XLogP

3.9140

TPSA

117.7300

HBA / HBD

9 / 0

Rotatable bonds

Heavy atoms / rings

38 / 4

Activity summary

IC50 unknown 12200.00000000 nM
1 activity record(s) imported

InChIKey

LJHYCABROUGORR-ZYWPFBEMSA-N

SMILES

CCC(C)C(=O)O[C@@H](C[C@@]1(C)[C@H](C)C[C@H](OC(C)=O)[C@]2(COC(C)=O)[C@@H]1CCC[C@]21CO1)C1=CC(=O)OC1

Aliases

BDBM50646873 (preferred) Ajugamarin F4 (source_name) BDBM50646873 (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:BDBM50646873	medium ; target=Peroxisome proliferator-activated receptor gamma

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50646873	Open	-	10.7270/Q2Z60TR5 PMID: 39185622
PubChem	CID102004689	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	CCC(C)C(=O)O[C@@H](C[C@@]1(C)[C@H](C)C[C@H](OC(C)=O)[C@]2(COC(C)=O)[C@@H]1CCC[C@]21CO1)C1=CC(=O)OC1	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB065111/BDB065111.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB065111/BDB065111.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB065111/BDB065111.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB065111/BDB065111.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB065111/BDB065111.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50646873	IC50	12200 nM	Low	DOI: 10.7270/Q2Z60TR5 PMID: 39185622	1